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parquet
Size:
1M - 10M
Tags:
binding-affinity
biology
chemistry
Libraries:
Datasets
pandas
License:
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1
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Auto-converted to Parquet
seq
stringlengths
9
7.18k
smiles_can
stringlengths
1
2.02k
affinity_uM
float32
0
1M
neg_log10_affinity_M
float32
0
15
MALSLESTTSFHMLTVSGSTVTELPGDSNVSLNSSWSGPTDPSSLKDLVATGVIGAVLSAMGVVGMVGNVYTLVVMCRFLRASASMYVYVVNLALADLLYLLSIPFIIATYVTKDWHFGDVGCRVLFSLDFLTMHASIFTLTIMSSERYAAVLRPLDTVQRSKGYRKLLVLGTWLLALLLTLPMMLAIQLVRRGSKSLCLPAWGPRAHRTYLTLLFGTSIVGPGLVIGLLYVRLARAYWLSQQASFKQTRRLPNPRVLYLILGIVLLFWACFLPFWLWQLLAQYHEAMPLTPETARIVNYLTTCLTYGNSCINPFLYTLLTKNYREYLRGRQRSLGSSCHSPGSPGSFLPSRVHLQQDSGRSLSSSSQQATETLMLSPVPRNGALL
CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
0
15
MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQWQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEAAYHILEALQ
COC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1
0
15
RKCSLTGKWTNDLGSNMTIGAVNSRGEFTGTYTTAVTATSNEIKESPLHGTENTINKRTQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVNDIGDDWKATRVGINIFTRLRT
O=C(O)C/C=C/C[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
0
15
MPNNSTALSLANVTYITMEIFIGLCAIVGNVLVICVVKLNPSLQTTTFYFIVSLALADIAVGVLVMPLAIVVSLGITIHFYSCLFMTCLLLIFTHASIMSLLAIAVDRYLRVKLTVRYKRVTTHRRIWLALGLCWLVSFLVGLTPMFGWNMKLTSEYHRNVTFLSCQFVSVMRMDYMVYFSFLTWIFIPLVVMCAIYLDIFYIIRNKLSLNLSNSKETGAFYGREFKTAKSLFLVLFLFALSWLPLSIINCIIYFNGEVPQLVLYMGILLSHANSMMNPIVYAYKIKKFKETYLLILKACVVCHPSDSLDTSIEKNSE
CC(=O)Oc1ccc2c(c1)CCc1sc(N)nc1-2
0
15
MGQNNSTPLSLTLDHWKDVRTRAHNLSVKIRKGKWQTFCSSEWPTFGVGWPPEGTFNLSVIFAVKRIVFQETGGHPDQVPYIVVWQDLAQSPPPWVPPSAKIAVVSSPENTRGPSAGRPSAPPRPPIYPATDDLLLLSEPPPYPAALPPPLAPPAVGPAPGQAPDSSDPEGPAAGTRSRRARSPADDSGPDSTVILPLRAIGPPAEPNGLVPLQYWPFSSADLYNWKSNHPSFSENPAGLTGLLESLMFSHQPTWDDCQQLLQILFTTEERERILLEARKNVLGDNGAPTQLENLINEAFPLNRPQWDYNTAAGRERLLVYRRTLVAGLKGAARRPTNLAKVREVLQGPAEPPSVFLERLMEAYRRYTPFDPSEEGQQAAVAMAFIGQSAPDIKKKLQRLEGLQDYSLQDLVREAEKVYHKRETEEERQEREKKEAEERERRRDRRQEKNLTRILAAVVSERGSRDRQTGNLSNRARKTPRDGRPPLDKDQCAYCKEKGHWARECPQKKNVREAKVLALDDQGSRGSDPLPEPRVTLTVEGTPIEFLVDTGAEHSVLTQPMGKVGSRRTVVEGATGSKVYPWTTKRLLKIGHKQVTHSFLVIPECPAPLLGRDLLTKLKAQIQFSAEGPQVTWEDRPTMCLVLNLEEEYRLHEKPVPSSIDPSWLQLFPTVWAERAGMGLANQVPPVVVELRSGASPVAVRQYPMSKEAREGIRPHIQRFLDLGVLVPCQSPWNTPLLPVKKPGTNDYRPVQDLREINKRVQDIHPTVPNPYNLLSSLPPSHTWYSVLDLKDAFFCLKLHPNSQPLFAFEWRDPEKGNTGQLTWTRLPQGFKNSPTLFDEALHRDLAPFRALNPQVVLLQYVDDLLVAAPTYRDCKEGTQKLLQELSKLGYRVSAKKAQLCQKEVTYLGYLLKEGKRWLTPARKATVMKIPPPTTPRQVREFLGTAGFCRLWIPGFASLAAPLYPLTKESIPFIWTEEHQKAFDRIKEALLSAPALALPDLTKPFTLYVDERAGVARGVLTQTLGPWRRPVAYLSKKLDPVASGWPTCLKAVAAVALLLKDADKLTLGQNVTVIASHSLESIVRQPPDRWMTNARMTHYQSLLLNERVSFAPPAVLNPATLLPVESEATPVHRCSEILAEETGTRRDLKDQPLPGVPAWYTDGSSFIAEGKRRAGAAIVDGKRTVWASSLPEGTSAQKAELVALTQALRLAEGKDINIYTDSRYAFATAHIHGAIYKQRGLLTSAGKDIKNKEEILALLEAIHLPKRVAIIHCPGHQKGNDPVATGNRRADEAAKQAALSTRVLAETTKPQELIPAQVKTRPGELTPDRGKEFIQRLHQLTHLGPEKLLQLVNRTSLLIPNLQSAVREVTSQCQACAMTNAVTTYRETGKRQRGDRPGVYWEVDFTEVKPGRYGNRYLLVFIDTFSGWVEAFPTKTETALTVCKKILEEILPRFGIPKVLGSDNGPAFVAQVSQGLATQLGINWKLHCAYRPQSSGQVERMNRTIKETLTKLALETGKDWVALLPLALLRARNTPGRFGLTPYEILYGGPPPILESGGTLGPDDNFLPVLFTHLKALEVVRTQIWDQIKEVYKPGTVAIPHPFQVGDQVLVRRHRPGSLEPRWKGPYLVLLTTPTAVKVDGIAAWVHASHLKPAPPSAPDESWELEKADHPLKLRIRRRRNESAK
CCCCCCCCO/N=C/c1cc2c3c4c(C)c(O)c2c(O)c1NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)/C=C/OC(C)(O4)C3=O
0
15
MDVKNSPSSLNSPVSYNCGQSILPLEPGPIYLPSSYVESRHEYSAVTFYSPAVMNYSIPNNSEDGPGRQTTSPNVLWPTPGHLSPLAIHCQSSLLYAEPQKSPWCETRSLEHTFPVNRETLKRKASGSSCASPVSSPSSKRDAHFCAVCSDYASGYHYGVWSCEGCKAFFKRSIQGHNDYICPATNQCTIDKNRRKSCQACRLRKCYEVGMVKCGSRRERCGYRIVRRQRNSDEQLHCLSKTKRNGAPMTRVKELLLSALSPEQLVLTLLEAEPPHVLMSRPSAPFTEASMMMSLTKLADKELVHMISWAKKIPGFVELSLYDQVRLLESCWLEVLMVGLMWRSIDHPGKLIFAPDLVLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPSATASQEADSGRKLTHLLNAVTDALVWVIAKSGMSSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMKCKNVVPVYDLLLEMLNAHTLRSNKPLVTRSERNLAEDSESKEGSQKPQAQ
Oc1ccc2ccc3c4ccccc4cc4ccc1c2c43
0
15
MDPLNLSWYDDDLERQNWSRPFNGSDGKADRPHYNYYATLLTLLIAVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMISIVWVLSFTISCPLLFGLNNADQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRAHLRAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPDSPAKPEKNGHAKDHPKIAKIFEIQTMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFLKILHC
CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
0
15
MGQNNSTPLSLTLDHWKDVRTRAHNLSVKIRKGKWQTFCSSEWPTFGVGWPPEGTFNLSVIFAVKRIVFQETGGHPDQVPYIVVWQDLAQSPPPWVPPSAKIAVVSSPENTRGPSAGRPSAPPRPPIYPATDDLLLLSEPPPYPAALPPPLAPPAVGPAPGQAPDSSDPEGPAAGTRSRRARSPADDSGPDSTVILPLRAIGPPAEPNGLVPLQYWPFSSADLYNWKSNHPSFSENPAGLTGLLESLMFSHQPTWDDCQQLLQILFTTEERERILLEARKNVLGDNGAPTQLENLINEAFPLNRPQWDYNTAAGRERLLVYRRTLVAGLKGAARRPTNLAKVREVLQGPAEPPSVFLERLMEAYRRYTPFDPSEEGQQAAVAMAFIGQSAPDIKKKLQRLEGLQDYSLQDLVREAEKVYHKRETEEERQEREKKEAEERERRRDRRQEKNLTRILAAVVSERGSRDRQTGNLSNRARKTPRDGRPPLDKDQCAYCKEKGHWARECPQKKNVREAKVLALDDQGSRGSDPLPEPRVTLTVEGTPIEFLVDTGAEHSVLTQPMGKVGSRRTVVEGATGSKVYPWTTKRLLKIGHKQVTHSFLVIPECPAPLLGRDLLTKLKAQIQFSAEGPQVTWEDRPTMCLVLNLEEEYRLHEKPVPSSIDPSWLQLFPTVWAERAGMGLANQVPPVVVELRSGASPVAVRQYPMSKEAREGIRPHIQRFLDLGVLVPCQSPWNTPLLPVKKPGTNDYRPVQDLREINKRVQDIHPTVPNPYNLLSSLPPSHTWYSVLDLKDAFFCLKLHPNSQPLFAFEWRDPEKGNTGQLTWTRLPQGFKNSPTLFDEALHRDLAPFRALNPQVVLLQYVDDLLVAAPTYRDCKEGTQKLLQELSKLGYRVSAKKAQLCQKEVTYLGYLLKEGKRWLTPARKATVMKIPPPTTPRQVREFLGTAGFCRLWIPGFASLAAPLYPLTKESIPFIWTEEHQKAFDRIKEALLSAPALALPDLTKPFTLYVDERAGVARGVLTQTLGPWRRPVAYLSKKLDPVASGWPTCLKAVAAVALLLKDADKLTLGQNVTVIASHSLESIVRQPPDRWMTNARMTHYQSLLLNERVSFAPPAVLNPATLLPVESEATPVHRCSEILAEETGTRRDLKDQPLPGVPAWYTDGSSFIAEGKRRAGAAIVDGKRTVWASSLPEGTSAQKAELVALTQALRLAEGKDINIYTDSRYAFATAHIHGAIYKQRGLLTSAGKDIKNKEEILALLEAIHLPKRVAIIHCPGHQKGNDPVATGNRRADEAAKQAALSTRVLAETTKPQELIPAQVKTRPGELTPDRGKEFIQRLHQLTHLGPEKLLQLVNRTSLLIPNLQSAVREVTSQCQACAMTNAVTTYRETGKRQRGDRPGVYWEVDFTEVKPGRYGNRYLLVFIDTFSGWVEAFPTKTETALTVCKKILEEILPRFGIPKVLGSDNGPAFVAQVSQGLATQLGINWKLHCAYRPQSSGQVERMNRTIKETLTKLALETGKDWVALLPLALLRARNTPGRFGLTPYEILYGGPPPILESGGTLGPDDNFLPVLFTHLKALEVVRTQIWDQIKEVYKPGTVAIPHPFQVGDQVLVRRHRPGSLEPRWKGPYLVLLTTPTAVKVDGIAAWVHASHLKPAPPSAPDESWELEKADHPLKLRIRRRRNESAK
COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(CNN=C5CCCCCCCCCCCCCC5)cc4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
0
15
MALSLESTTSFHMLTVSGSTVTELPGDSNVSLNSSWSGPTDPSSLKDLVATGVIGAVLSAMGVVGMVGNVYTLVVMCRFLRASASMYVYVVNLALADLLYLLSIPFIIATYVTKDWHFGDVGCRVLFSLDFLTMHASIFTLTIMSSERYAAVLRPLDTVQRSKGYRKLLVLGTWLLALLLTLPMMLAIQLVRRGSKSLCLPAWGPRAHRTYLTLLFGTSIVGPGLVIGLLYVRLARAYWLSQQASFKQTRRLPNPRVLYLILGIVLLFWACFLPFWLWQLLAQYHEAMPLTPETARIVNYLTTCLTYGNSCINPFLYTLLTKNYREYLRGRQRSLGSSCHSPGSPGSFLPSRVHLQQDSGRSLSSSSQQATETLMLSPVPRNGALL
CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
0
15
MDVKNSPSSLNSPVSYNCGQSILPLEPGPIYLPSSYVESRHEYSAVTFYSPAVMNYSIPNNSEDGPGRQTTSPNVLWPTPGHLSPLAIHCQSSLLYAEPQKSPWCETRSLEHTFPVNRETLKRKASGSSCASPVSSPSSKRDAHFCAVCSDYASGYHYGVWSCEGCKAFFKRSIQGHNDYICPATNQCTIDKNRRKSCQACRLRKCYEVGMVKCGSRRERCGYRIVRRQRNSDEQLHCLSKTKRNGAPMTRVKELLLSALSPEQLVLTLLEAEPPHVLMSRPSAPFTEASMMMSLTKLADKELVHMISWAKKIPGFVELSLYDQVRLLESCWLEVLMVGLMWRSIDHPGKLIFAPDLVLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPSATASQEADSGRKLTHLLNAVTDALVWVIAKSGMSSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMKCKNVVPVYDLLLEMLNAHTLRSNKPLVTRSERNLAEDSESKEGSQKPQAQ
Oc1ccc2c(ccc3c4ccccc4ccc23)c1O
0
15
MEALGFLKLEVNGPMVTVALSVALLALLKWYSTSAFSRLEKLGLRHPKPSPFIGNLTFFRQGFWESQMELRKLYGPLCGYYLGRRMFIVISEPDMIKQVLVENFSNFTNRMASGLEFKSVADSVLFLRDKRWEEVRGALMSAFSPEKLNEMVPLISQACDLLLAHLKRYAESGDAFDIQRCYCNYTTDVVASVAFGTPVDSWQAPEDPFVKHCKRFFEFCIPRPILVLLLSFPSIMVPLARILPNKNRDELNGFFNKLIRNVIALRDQQAAEERRRDFLQMVLDARHSASPMGVQDFDIVRDVFSSTGCKPNPSRQHQPSPMARPLTVDEIVGQAFIFLIAGYEIITNTLSFATYLLATNPDCQEKLLREVDVFKEKHMAPEFCSLEEGLPYLDMVIAETLRMYPPAFRFTREAAQDCEVLGQRIPAGAVLEMAVGALHHDPEHWPSPETFNPERFTAEARQQHRPFTYLPFGAGPRSCLGVRLGLLEVKLTLLHVLHKFRFQACPETQVPLQLESKSALGPKNGVYIKIVSR
Cc1c(C)c(O)c(C(=CCCCCO)c2cccnc2)c(C)c1O
0
15
MALSLESTTSFHMLTVSGSTVTELPGDSNVSLNSSWSGPTDPSSLKDLVATGVIGAVLSAMGVVGMVGNVYTLVVMCRFLRASASMYVYVVNLALADLLYLLSIPFIIATYVTKDWHFGDVGCRVLFSLDFLTMHASIFTLTIMSSERYAAVLRPLDTVQRSKGYRKLLVLGTWLLALLLTLPMMLAIQLVRRGSKSLCLPAWGPRAHRTYLTLLFGTSIVGPGLVIGLLYVRLARAYWLSQQASFKQTRRLPNPRVLYLILGIVLLFWACFLPFWLWQLLAQYHEAMPLTPETARIVNYLTTCLTYGNSCINPFLYTLLTKNYREYLRGRQRSLGSSCHSPGSPGSFLPSRVHLQQDSGRSLSSSSQQATETLMLSPVPRNGALL
CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
0
15
MDVKNSPSSLNSPVSYNCGQSILPLEPGPIYLPSSYVESRHEYSAVTFYSPAVMNYSIPNNSEDGPGRQTTSPNVLWPTPGHLSPLAIHCQSSLLYAEPQKSPWCETRSLEHTFPVNRETLKRKASGSSCASPVSSPSSKRDAHFCAVCSDYASGYHYGVWSCEGCKAFFKRSIQGHNDYICPATNQCTIDKNRRKSCQACRLRKCYEVGMVKCGSRRERCGYRIVRRQRNSDEQLHCLSKTKRNGAPMTRVKELLLSALSPEQLVLTLLEAEPPHVLMSRPSAPFTEASMMMSLTKLADKELVHMISWAKKIPGFVELSLYDQVRLLESCWLEVLMVGLMWRSIDHPGKLIFAPDLVLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPSATASQEADSGRKLTHLLNAVTDALVWVIAKSGMSSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMKCKNVVPVYDLLLEMLNAHTLRSNKPLVTRSERNLAEDSESKEGSQKPQAQ
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
0
15
MALSLESTTSFHMLTVSGSTVTELPGDSNVSLNSSWSGPTDPSSLKDLVATGVIGAVLSAMGVVGMVGNVYTLVVMCRFLRASASMYVYVVNLALADLLYLLSIPFIIATYVTKDWHFGDVGCRVLFSLDFLTMHASIFTLTIMSSERYAAVLRPLDTVQRSKGYRKLLVLGTWLLALLLTLPMMLAIQLVRRGSKSLCLPAWGPRAHRTYLTLLFGTSIVGPGLVIGLLYVRLARAYWLSQQASFKQTRRLPNPRVLYLILGIVLLFWACFLPFWLWQLLAQYHEAMPLTPETARIVNYLTTCLTYGNSCINPFLYTLLTKNYREYLRGRQRSLGSSCHSPGSPGSFLPSRVHLQQDSGRSLSSSSQQATETLMLSPVPRNGALL
CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
0
15
MALSLESTTSFHMLTVSGSTVTELPGDSNVSLNSSWSGPTDPSSLKDLVATGVIGAVLSAMGVVGMVGNVYTLVVMCRFLRASASMYVYVVNLALADLLYLLSIPFIIATYVTKDWHFGDVGCRVLFSLDFLTMHASIFTLTIMSSERYAAVLRPLDTVQRSKGYRKLLVLGTWLLALLLTLPMMLAIQLVRRGSKSLCLPAWGPRAHRTYLTLLFGTSIVGPGLVIGLLYVRLARAYWLSQQASFKQTRRLPNPRVLYLILGIVLLFWACFLPFWLWQLLAQYHEAMPLTPETARIVNYLTTCLTYGNSCINPFLYTLLTKNYREYLRGRQRSLGSSCHSPGSPGSFLPSRVHLQQDSGRSLSSSSQQATETLMLSPVPRNGALL
CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
0
15
MGAGVLALGASEPCNLSSTAPLPDGAATAARLLVPASPPASLLPPTSEGSEPLSPQWTAGMGLLMVLIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARVLVCTVWAISALVSFLPILMHWWRAEGDEARRCYNDPKCCDFVTNRAYAIASSVVSFYVPLCIMAFVYLRVFREAQKQVKKIDSCERRFLGGPGRPPSPVPSPTPGSPRAATDPLANGRTSKRRPSRLVALREQKALKTLGIIMGVFTLCWLPFFLANVVKAFHRDLVPDRLFVFFNWLGYANSAFNPIIYCRSPDFRKAFQRLLCCARRAARRRHTAHGGRPRASGCLARSGPPPSPGAASDEDEDAVGAAPPARLLEPWAGCNGGAATADSDWSLDEPGRAGFASESKV
CCOC(=O)CCCNCC(O)COc1ccccc1C
0
15
MGAGVLALGASEPCNLSSTAPLPDGAATAARLLVPASPPASLLPPTSEGSEPLSPQWTAGMGLLMVLIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARVLVCTVWAISALVSFLPILMHWWRAEGDEARRCYNDPKCCDFVTNRAYAIASSVVSFYVPLCIMAFVYLRVFREAQKQVKKIDSCERRFLGGPGRPPSPVPSPTPGSPRAATDPLANGRTSKRRPSRLVALREQKALKTLGIIMGVFTLCWLPFFLANVVKAFHRDLVPDRLFVFFNWLGYANSAFNPIIYCRSPDFRKAFQRLLCCARRAARRRHTAHGGRPRASGCLARSGPPPSPGAASDEDEDAVGAAPPARLLEPWAGCNGGAATADSDWSLDEPGRAGFASESKV
COC(=O)c1ccccc1OCC(O)CNC(C)C
0
15
KCSLTGKWTNDLGSNMTIGAVNSRGEFTGTYTTAVTATSNEIKESPLHGTENTINKRTQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVNDIGDDWKATRVGINIFTRLRT
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
0
15
MEEPGAQCAPPPPAGSETWVPQANLSSAPSQNCSAKDYIYQDSISLPWKVLLVMLLALITLATTLSNAFVIATVYRTRKLHTPANYLIASLAVTDLLVSILVMPISTMYTVTGRWTLGQVVCDFWLSSDITCCTASILHLCVIALDRYWAITDAVEYSAKRTPKRAAVMIALVWVFSISISLPPFFWRQAKAEEEVSECVVNTDHILYTVYSTVGAFYFPTLLLIALYGRIYVEARSRILKQTPNRTGKRLTRAQLITDSPGSTSSVTSINSRVPDVPSESGSPVYVNQVKVRVSDALLEKKKLMAARERKATKTLGIILGAFIVCWLPFFIISLVMPICKDACWFHLAIFDFFTWLGYLNSLINPIIYTMSNEDFKQAFHKLIRFKCTS
CCCN(CCCCN1C(=O)c2ccccc2S1(=O)=O)C1COc2cccc(OC)c2C1
0
15
MGAGVLALGASEPCNLSSTAPLPDGAATAARLLVPASPPASLLPPTSEGSEPLSPQWTAGMGLLMVLIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARVLVCTVWAISALVSFLPILMHWWRAEGDEARRCYNDPKCCDFVTNRAYAIASSVVSFYVPLCIMAFVYLRVFREAQKQVKKIDSCERRFLGGPGRPPSPVPSPTPGSPRAATDPLANGRTSKRRPSRLVALREQKALKTLGIIMGVFTLCWLPFFLANVVKAFHRDLVPDRLFVFFNWLGYANSAFNPIIYCRSPDFRKAFQRLLCCARRAARRRHTAHGGRPRASGCLARSGPPPSPGAASDEDEDAVGAAPPARLLEPWAGCNGGAATADSDWSLDEPGRAGFASESKV
COC(=O)CCc1ccc(OCC(O)CNC(C)(C)C)cc1
0
15
EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSAFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLS
Nc1ccc2c(c1)[C@@H](c1ccccc1)N(CCCCCCc1cnnn1CCNc1c3ccccc3nc3ccccc13)c1cc(N)ccc1-2
0
15
MPGKRGLGWWWARLPLCLLLSLYGPWMPSSLGKPKGHPHMNSIRIDGDITLGGLFPVHGRGSEGKPCGELKKEKGIHRLEAMLFALDRINNDPDLLPNITLGARILDTCSRDTHALEQSLTFVQALIEKDGTEVRCGSGGPPIITKPERVVGVIGASGSSVSIMVANILRLFKIPQISYASTAPDLSDNSRYDFFSRVVPSDTYQAQAMVDIVRALKWNYVSTVASEGSYGESGVEAFIQKSREDGGVCIAQSVKIPREPKAGEFDKIIRRLLETSNARAVIIFANEDDIRRVLEAARRANQTGHFFWMGSDSWGSKIAPVLHLEEVAEGAVTILPKRMSVRGFDRYFSSRTLDNNRRNIWFAEFWEDNFHCKLSRHALKKGSHVKKCTNRERIGQDSAYEQEGKVQFVIDAVYAMGHALHAMHRDLCPGRVGLCPRMDPVDGTQLLKYIRNVNFSGIAGNPVTFNENGDAPGRYDIYQYQLRNDSAEYKVIGSWTDHLHLRIERMHWPGSGQQLPRSICSLPCQPGERKKTVKGMPCCWHCEPCTGYQYQVDRYTCKTCPYDMRPTENRTGCRPIPIIKLEWGSPWAVLPLFLAVVGIAATLFVVITFVRYNDTPIVKASGRELSYVLLAGIFLCYATTFLMIAEPDLGTCSLRRIFLGLGMSISYAALLTKTNRIYRIFEQGKRSVSAPRFISPASQLAITFSLISLQLLGICVWFVVDPSHSVVDFQDQRTLDPRFARGVLKCDISDLSLICLLGYSMLLMVTCTVYAIKTRGVPETFNEAKPIGFTMYTTCIVWLAFIPIFFGTSQSADKLYIQTTTLTVSVSLSASVSLGMLYMPKVYIILFHPEQNVPKRKRSLKAVVTAATMSNKFTQKGNFRPNGEAKSELCENLEAPALATKQTYVTYTNHAI
O=C(Nc1cnn(S(=O)(=O)c2ccc(Cl)nc2)c1)c1ccccn1
0
14.995679
MYTKIIGTGSYLPEQVRTNADLEKMVDTSDEWIVTRTGIRERHIAAPNETVSTMGFEAATRAIEMAGIEKDQIGLIVVATTSATHAFPSAACQIQSMLGIKGCPAFDVAAACAGFTYALSVADQYVKSGAVKYALVVGSDVLARTCDPTDRGTIIIFGDGAGAAVLAASEEPGIISTHLHADGSYGELLTLPNADRVNPENSIHLTMAGNEVFKVAVTELAHIVDETLAANNLDRSQLDWLVPHQANLRIISATAKKLGMSMDNVVVTLDRHGNTSAASVPCALDEAVRDGRIKPGQLVLLEAFGGGFTWGSALVRF
O=C(Nc1ccccc1)N(Cc1cc(Br)ccc1O)c1ccc(Cl)cc1
0
14.987163
MPGKRGLGWWWARLPLCLLLSLYGPWMPSSLGKPKGHPHMNSIRIDGDITLGGLFPVHGRGSEGKPCGELKKEKGIHRLEAMLFALDRINNDPDLLPNITLGARILDTCSRDTHALEQSLTFVQALIEKDGTEVRCGSGGPPIITKPERVVGVIGASGSSVSIMVANILRLFKIPQISYASTAPDLSDNSRYDFFSRVVPSDTYQAQAMVDIVRALKWNYVSTVASEGSYGESGVEAFIQKSREDGGVCIAQSVKIPREPKAGEFDKIIRRLLETSNARAVIIFANEDDIRRVLEAARRANQTGHFFWMGSDSWGSKIAPVLHLEEVAEGAVTILPKRMSVRGFDRYFSSRTLDNNRRNIWFAEFWEDNFHCKLSRHALKKGSHVKKCTNRERIGQDSAYEQEGKVQFVIDAVYAMGHALHAMHRDLCPGRVGLCPRMDPVDGTQLLKYIRNVNFSGIAGNPVTFNENGDAPGRYDIYQYQLRNDSAEYKVIGSWTDHLHLRIERMHWPGSGQQLPRSICSLPCQPGERKKTVKGMPCCWHCEPCTGYQYQVDRYTCKTCPYDMRPTENRTGCRPIPIIKLEWGSPWAVLPLFLAVVGIAATLFVVITFVRYNDTPIVKASGRELSYVLLAGIFLCYATTFLMIAEPDLGTCSLRRIFLGLGMSISYAALLTKTNRIYRIFEQGKRSVSAPRFISPASQLAITFSLISLQLLGICVWFVVDPSHSVVDFQDQRTLDPRFARGVLKCDISDLSLICLLGYSMLLMVTCTVYAIKTRGVPETFNEAKPIGFTMYTTCIVWLAFIPIFFGTSQSADKLYIQTTTLTVSVSLSASVSLGMLYMPKVYIILFHPEQNVPKRKRSLKAVVTAATMSNKFTQKGNFRPNGEAKSELCENLEAPALATKQTYVTYTNHAI
O=C(Nc1cnn(S(=O)(=O)c2ccsc2)c1)c1ccccn1
0
14.974694
MQSWGTIICIRILLRFLLLWVLIGNSHTEEDIIITTKNGKVRGMNLPVLGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSNIWNATKYANSCYQNTDQSFPGFLGSEMWNPNTELSEDCLYLNVWIPAPKPKNATVMIWIYGGGFQTGTSSLPVYDGKFLARVERVIVVSMNYRVGALGFLALSENPEAPGNMGLFDQQLALQWVQKNIAAFGGNPRSVTLFGESAGAASVSLHLLSPRSQPLFTRAILQSGSSNAPWAVTSLYEARNRTLTLAKRMGCSRDNETEMIKCLRDKDPQEILLNEVFVVPYDTLLSVNFGPTVDGDFLTDMPDTLLQLGQFKRTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPRVSEFGRESILFHYMDWLDDQRAENYREALDDVVGDYNIICPALEFTKKFSELGNDAFFYYFEHRSTKLPWPEWMGVMHGYEIEFVFGLPLERRVNYTKAEEILSRSIMKRWANFAKYGNPNGTQSNSTRWPVFKSTEQKYLTLNTESPKVYTKLRAQQCRFWTLFFPKVLELTGNIDEAEREWKAGFHRWNNYMMDWKNQFNDYTSKKESCSDF
NNc1ccc(C(=O)NCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cn1
0
14.946921
MPGKRGLGWWWARLPLCLLLSLYGPWMPSSLGKPKGHPHMNSIRIDGDITLGGLFPVHGRGSEGKPCGELKKEKGIHRLEAMLFALDRINNDPDLLPNITLGARILDTCSRDTHALEQSLTFVQALIEKDGTEVRCGSGGPPIITKPERVVGVIGASGSSVSIMVANILRLFKIPQISYASTAPDLSDNSRYDFFSRVVPSDTYQAQAMVDIVRALKWNYVSTVASEGSYGESGVEAFIQKSREDGGVCIAQSVKIPREPKAGEFDKIIRRLLETSNARAVIIFANEDDIRRVLEAARRANQTGHFFWMGSDSWGSKIAPVLHLEEVAEGAVTILPKRMSVRGFDRYFSSRTLDNNRRNIWFAEFWEDNFHCKLSRHALKKGSHVKKCTNRERIGQDSAYEQEGKVQFVIDAVYAMGHALHAMHRDLCPGRVGLCPRMDPVDGTQLLKYIRNVNFSGIAGNPVTFNENGDAPGRYDIYQYQLRNDSAEYKVIGSWTDHLHLRIERMHWPGSGQQLPRSICSLPCQPGERKKTVKGMPCCWHCEPCTGYQYQVDRYTCKTCPYDMRPTENRTGCRPIPIIKLEWGSPWAVLPLFLAVVGIAATLFVVITFVRYNDTPIVKASGRELSYVLLAGIFLCYATTFLMIAEPDLGTCSLRRIFLGLGMSISYAALLTKTNRIYRIFEQGKRSVSAPRFISPASQLAITFSLISLQLLGICVWFVVDPSHSVVDFQDQRTLDPRFARGVLKCDISDLSLICLLGYSMLLMVTCTVYAIKTRGVPETFNEAKPIGFTMYTTCIVWLAFIPIFFGTSQSADKLYIQTTTLTVSVSLSASVSLGMLYMPKVYIILFHPEQNVPKRKRSLKAVVTAATMSNKFTQKGNFRPNGEAKSELCENLEAPALATKQTYVTYTNHAI
Cc1ccc(S(=O)(=O)n2cc(NC(=O)c3ccccn3)cn2)o1
0
14.89279
MQSWGTIICIRILLRFLLLWVLIGNSHTEEDIIITTKNGKVRGMNLPVLGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSNIWNATKYANSCYQNTDQSFPGFLGSEMWNPNTELSEDCLYLNVWIPAPKPKNATVMIWIYGGGFQTGTSSLPVYDGKFLARVERVIVVSMNYRVGALGFLALSENPEAPGNMGLFDQQLALQWVQKNIAAFGGNPRSVTLFGESAGAASVSLHLLSPRSQPLFTRAILQSGSSNAPWAVTSLYEARNRTLTLAKRMGCSRDNETEMIKCLRDKDPQEILLNEVFVVPYDTLLSVNFGPTVDGDFLTDMPDTLLQLGQFKRTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPRVSEFGRESILFHYMDWLDDQRAENYREALDDVVGDYNIICPALEFTKKFSELGNDAFFYYFEHRSTKLPWPEWMGVMHGYEIEFVFGLPLERRVNYTKAEEILSRSIMKRWANFAKYGNPNGTQSNSTRWPVFKSTEQKYLTLNTESPKVYTKLRAQQCRFWTLFFPKVLELTGNIDEAEREWKAGFHRWNNYMMDWKNQFNDYTSKKESCSDF
NNc1ccc(C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)cn1
0
14.838632
MPGKRGLGWWWARLPLCLLLSLYGPWMPSSLGKPKGHPHMNSIRIDGDITLGGLFPVHGRGSEGKPCGELKKEKGIHRLEAMLFALDRINNDPDLLPNITLGARILDTCSRDTHALEQSLTFVQALIEKDGTEVRCGSGGPPIITKPERVVGVIGASGSSVSIMVANILRLFKIPQISYASTAPDLSDNSRYDFFSRVVPSDTYQAQAMVDIVRALKWNYVSTVASEGSYGESGVEAFIQKSREDGGVCIAQSVKIPREPKAGEFDKIIRRLLETSNARAVIIFANEDDIRRVLEAARRANQTGHFFWMGSDSWGSKIAPVLHLEEVAEGAVTILPKRMSVRGFDRYFSSRTLDNNRRNIWFAEFWEDNFHCKLSRHALKKGSHVKKCTNRERIGQDSAYEQEGKVQFVIDAVYAMGHALHAMHRDLCPGRVGLCPRMDPVDGTQLLKYIRNVNFSGIAGNPVTFNENGDAPGRYDIYQYQLRNDSAEYKVIGSWTDHLHLRIERMHWPGSGQQLPRSICSLPCQPGERKKTVKGMPCCWHCEPCTGYQYQVDRYTCKTCPYDMRPTENRTGCRPIPIIKLEWGSPWAVLPLFLAVVGIAATLFVVITFVRYNDTPIVKASGRELSYVLLAGIFLCYATTFLMIAEPDLGTCSLRRIFLGLGMSISYAALLTKTNRIYRIFEQGKRSVSAPRFISPASQLAITFSLISLQLLGICVWFVVDPSHSVVDFQDQRTLDPRFARGVLKCDISDLSLICLLGYSMLLMVTCTVYAIKTRGVPETFNEAKPIGFTMYTTCIVWLAFIPIFFGTSQSADKLYIQTTTLTVSVSLSASVSLGMLYMPKVYIILFHPEQNVPKRKRSLKAVVTAATMSNKFTQKGNFRPNGEAKSELCENLEAPALATKQTYVTYTNHAI
CC1(C)CCc2ccc(S(=O)(=O)n3cc(NC(=O)c4ccccn4)cn3)cc2O1
0
14.823909
MYTKIIGTGSYLPEQVRTNADLEKMVDTSDEWIVTRTGIRERHIAAPNETVSTMGFEAATRAIEMAGIEKDQIGLIVVATTSATHAFPSAACQIQSMLGIKGCPAFDVAAACAGFTYALSVADQYVKSGAVKYALVVGSDVLARTCDPTDRGTIIIFGDGAGAAVLAASEEPGIISTHLHADGSYGELLTLPNADRVNPENSIHLTMAGNEVFKVAVTELAHIVDETLAANNLDRSQLDWLVPHQANLRIISATAKKLGMSMDNVVVTLDRHGNTSAASVPCALDEAVRDGRIKPGQLVLLEAFGGGFTWGSALVRF
Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc(-c2ccccc2)cc1
0
14.806875
MYTKIIGTGSYLPEQVRTNADLEKMVDTSDEWIVTRTGIRERHIAAPNETVSTMGFEAATRAIEMAGIEKDQIGLIVVATTSATHAFPSAACQIQSMLGIKGCPAFDVAAACAGFTYALSVADQYVKSGAVKYALVVGSDVLARTCDPTDRGTIIIFGDGAGAAVLAASEEPGIISTHLHADGSYGELLTLPNADRVNPENSIHLTMAGNEVFKVAVTELAHIVDETLAANNLDRSQLDWLVPHQANLRIISATAKKLGMSMDNVVVTLDRHGNTSAASVPCALDEAVRDGRIKPGQLVLLEAFGGGFTWGSALVRF
O=C(Nc1ccccc1)N(Cc1cc(Br)ccc1O)c1ccc(F)cc1
0
14.793174
MPGKRGLGWWWARLPLCLLLSLYGPWMPSSLGKPKGHPHMNSIRIDGDITLGGLFPVHGRGSEGKPCGELKKEKGIHRLEAMLFALDRINNDPDLLPNITLGARILDTCSRDTHALEQSLTFVQALIEKDGTEVRCGSGGPPIITKPERVVGVIGASGSSVSIMVANILRLFKIPQISYASTAPDLSDNSRYDFFSRVVPSDTYQAQAMVDIVRALKWNYVSTVASEGSYGESGVEAFIQKSREDGGVCIAQSVKIPREPKAGEFDKIIRRLLETSNARAVIIFANEDDIRRVLEAARRANQTGHFFWMGSDSWGSKIAPVLHLEEVAEGAVTILPKRMSVRGFDRYFSSRTLDNNRRNIWFAEFWEDNFHCKLSRHALKKGSHVKKCTNRERIGQDSAYEQEGKVQFVIDAVYAMGHALHAMHRDLCPGRVGLCPRMDPVDGTQLLKYIRNVNFSGIAGNPVTFNENGDAPGRYDIYQYQLRNDSAEYKVIGSWTDHLHLRIERMHWPGSGQQLPRSICSLPCQPGERKKTVKGMPCCWHCEPCTGYQYQVDRYTCKTCPYDMRPTENRTGCRPIPIIKLEWGSPWAVLPLFLAVVGIAATLFVVITFVRYNDTPIVKASGRELSYVLLAGIFLCYATTFLMIAEPDLGTCSLRRIFLGLGMSISYAALLTKTNRIYRIFEQGKRSVSAPRFISPASQLAITFSLISLQLLGICVWFVVDPSHSVVDFQDQRTLDPRFARGVLKCDISDLSLICLLGYSMLLMVTCTVYAIKTRGVPETFNEAKPIGFTMYTTCIVWLAFIPIFFGTSQSADKLYIQTTTLTVSVSLSASVSLGMLYMPKVYIILFHPEQNVPKRKRSLKAVVTAATMSNKFTQKGNFRPNGEAKSELCENLEAPALATKQTYVTYTNHAI
O=C(Nc1cnn(S(=O)(=O)c2ccc(N3CCOCC3)cc2)c1)c1ccccn1
0
14.739928
MRTLNTSAMDGTGLVVERDFSVRILTACFLSLLILSTLLGNTLVCAAVIRFRHLRSKVTNFFVISLAVSDLLVAVLVMPWKAVAEIAGFWPFGSFCNIWVAFDIMCSTASILNLCVISVDRYWAISSPFRYERKMTPKAAFILISVAWTLSVLISFIPVQLSWHKAKPTSPSDGNATSLAETIDNCDSSLSRTYAISSSVISFYIPVAIMIVTYTRIYRIAQKQIRRIAALERAAVHAKNCQTTTGNGKPVECSQPESSFKMSFKRETKVLKTLSVIMGVFVCCWLPFFILNCILPFCGSGETQPFCIDSNTFDVFVWFGWANSSLNPIIYAFNADFRKAFSTLLGCYRLCPATNNAIETVSINNNGAAMFSSHHEPRGSISKECNLVYLIPHAVGSSEDLKKEEAAGIARPLEKLSPALSVILDYDTDVSLEKIQPITQNGQHPT
O=C(CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)NCc1ccc2c(c1)OCO2
0
14.725842
FICKLIKHTKQLLEENEEKLCIKVLQTLREMMTKDRGYGEKLISIDELDNAELPQAPDSENSTEQELEPSPPLRQLEDHKRGEALRQILVNRYYGNIRPSGRRESLTSFGNGPLSPGGPGKPGGGGGGSGSSSMSRGEMSLAEVQCHLDKEGASNLVIDLIMNASSDRVFHESI
O=P(O)(O)O[C@H]1C[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O
0
14.69897
MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQWQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEAAYHILEALQ
COC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)C2[C@H]1C
0
14.69897
MPGKRGLGWWWARLPLCLLLSLYGPWMPSSLGKPKGHPHMNSIRIDGDITLGGLFPVHGRGSEGKPCGELKKEKGIHRLEAMLFALDRINNDPDLLPNITLGARILDTCSRDTHALEQSLTFVQALIEKDGTEVRCGSGGPPIITKPERVVGVIGASGSSVSIMVANILRLFKIPQISYASTAPDLSDNSRYDFFSRVVPSDTYQAQAMVDIVRALKWNYVSTVASEGSYGESGVEAFIQKSREDGGVCIAQSVKIPREPKAGEFDKIIRRLLETSNARAVIIFANEDDIRRVLEAARRANQTGHFFWMGSDSWGSKIAPVLHLEEVAEGAVTILPKRMSVRGFDRYFSSRTLDNNRRNIWFAEFWEDNFHCKLSRHALKKGSHVKKCTNRERIGQDSAYEQEGKVQFVIDAVYAMGHALHAMHRDLCPGRVGLCPRMDPVDGTQLLKYIRNVNFSGIAGNPVTFNENGDAPGRYDIYQYQLRNDSAEYKVIGSWTDHLHLRIERMHWPGSGQQLPRSICSLPCQPGERKKTVKGMPCCWHCEPCTGYQYQVDRYTCKTCPYDMRPTENRTGCRPIPIIKLEWGSPWAVLPLFLAVVGIAATLFVVITFVRYNDTPIVKASGRELSYVLLAGIFLCYATTFLMIAEPDLGTCSLRRIFLGLGMSISYAALLTKTNRIYRIFEQGKRSVSAPRFISPASQLAITFSLISLQLLGICVWFVVDPSHSVVDFQDQRTLDPRFARGVLKCDISDLSLICLLGYSMLLMVTCTVYAIKTRGVPETFNEAKPIGFTMYTTCIVWLAFIPIFFGTSQSADKLYIQTTTLTVSVSLSASVSLGMLYMPKVYIILFHPEQNVPKRKRSLKAVVTAATMSNKFTQKGNFRPNGEAKSELCENLEAPALATKQTYVTYTNHAI
O=C(Nc1cnn(S(=O)(=O)c2ccoc2)c1)c1ccccn1
0
14.636388
MPGKRGLGWWWARLPLCLLLSLYGPWMPSSLGKPKGHPHMNSIRIDGDITLGGLFPVHGRGSEGKPCGELKKEKGIHRLEAMLFALDRINNDPDLLPNITLGARILDTCSRDTHALEQSLTFVQALIEKDGTEVRCGSGGPPIITKPERVVGVIGASGSSVSIMVANILRLFKIPQISYASTAPDLSDNSRYDFFSRVVPSDTYQAQAMVDIVRALKWNYVSTVASEGSYGESGVEAFIQKSREDGGVCIAQSVKIPREPKAGEFDKIIRRLLETSNARAVIIFANEDDIRRVLEAARRANQTGHFFWMGSDSWGSKIAPVLHLEEVAEGAVTILPKRMSVRGFDRYFSSRTLDNNRRNIWFAEFWEDNFHCKLSRHALKKGSHVKKCTNRERIGQDSAYEQEGKVQFVIDAVYAMGHALHAMHRDLCPGRVGLCPRMDPVDGTQLLKYIRNVNFSGIAGNPVTFNENGDAPGRYDIYQYQLRNDSAEYKVIGSWTDHLHLRIERMHWPGSGQQLPRSICSLPCQPGERKKTVKGMPCCWHCEPCTGYQYQVDRYTCKTCPYDMRPTENRTGCRPIPIIKLEWGSPWAVLPLFLAVVGIAATLFVVITFVRYNDTPIVKASGRELSYVLLAGIFLCYATTFLMIAEPDLGTCSLRRIFLGLGMSISYAALLTKTNRIYRIFEQGKRSVSAPRFISPASQLAITFSLISLQLLGICVWFVVDPSHSVVDFQDQRTLDPRFARGVLKCDISDLSLICLLGYSMLLMVTCTVYAIKTRGVPETFNEAKPIGFTMYTTCIVWLAFIPIFFGTSQSADKLYIQTTTLTVSVSLSASVSLGMLYMPKVYIILFHPEQNVPKRKRSLKAVVTAATMSNKFTQKGNFRPNGEAKSELCENLEAPALATKQTYVTYTNHAI
O=C(Nc1cnn(S(=O)(=O)c2ccco2)c1)c1ccccn1
0
14.610834
MSTPGVNSSASLSPDRLNSPVTIPAVMFIFGVVGNLVAIVVLCKSRKEQKETTFYTLVCGLAVTDLLGTLLVSPVTIATYMKGQWPGGQPLCEYSTFILLFFSLSGLSIICAMSVERYLAINHAYFYSHYVDKRLAGLTLFAVYASNVLFCALPNMGLGSSRLQYPDTWCFIDWTTNVTAHAAYSYMYAGFSSFLILATVLCNVLVCGALLRMHRQFMRRTSLGTEQHHAAAAASVASRGHPAASPALPRLSDFRRRRSFRRIAGAEIQMVILLIATSLVVLICSIPLVVRVFVNQLYQPSLEREVSKNPDLQAIRIASVNPILDPWIYILLRKTVLSKAIEKIKCLFCRIGGSRRERSGQHCSDSQRTSSAMSGHSRSFISRELKEISSTSQTLLPDLSLPDLSENGLGGRNLLPGVPGMGLAQEDTTSLRTLRISETSDSSQGQDSESVLLVDEAGGSGRAGPAPKGSSLQVTFPSETLNLSEKCI
C[C@@H](CCCCCc1ccccc1)[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)O)s1
0
14.568636
MGQNNSTPLSLTLDHWKDVRTRAHNLSVKIRKGKWQTFCSSEWPTFGVGWPPEGTFNLSVIFAVKRIVFQETGGHPDQVPYIVVWQDLAQSPPPWVPPSAKIAVVSSPENTRGPSAGRPSAPPRPPIYPATDDLLLLSEPPPYPAALPPPLAPPAVGPAPGQAPDSSDPEGPAAGTRSRRARSPADDSGPDSTVILPLRAIGPPAEPNGLVPLQYWPFSSADLYNWKSNHPSFSENPAGLTGLLESLMFSHQPTWDDCQQLLQILFTTEERERILLEARKNVLGDNGAPTQLENLINEAFPLNRPQWDYNTAAGRERLLVYRRTLVAGLKGAARRPTNLAKVREVLQGPAEPPSVFLERLMEAYRRYTPFDPSEEGQQAAVAMAFIGQSAPDIKKKLQRLEGLQDYSLQDLVREAEKVYHKRETEEERQEREKKEAEERERRRDRRQEKNLTRILAAVVSERGSRDRQTGNLSNRARKTPRDGRPPLDKDQCAYCKEKGHWARECPQKKNVREAKVLALDDQGSRGSDPLPEPRVTLTVEGTPIEFLVDTGAEHSVLTQPMGKVGSRRTVVEGATGSKVYPWTTKRLLKIGHKQVTHSFLVIPECPAPLLGRDLLTKLKAQIQFSAEGPQVTWEDRPTMCLVLNLEEEYRLHEKPVPSSIDPSWLQLFPTVWAERAGMGLANQVPPVVVELRSGASPVAVRQYPMSKEAREGIRPHIQRFLDLGVLVPCQSPWNTPLLPVKKPGTNDYRPVQDLREINKRVQDIHPTVPNPYNLLSSLPPSHTWYSVLDLKDAFFCLKLHPNSQPLFAFEWRDPEKGNTGQLTWTRLPQGFKNSPTLFDEALHRDLAPFRALNPQVVLLQYVDDLLVAAPTYRDCKEGTQKLLQELSKLGYRVSAKKAQLCQKEVTYLGYLLKEGKRWLTPARKATVMKIPPPTTPRQVREFLGTAGFCRLWIPGFASLAAPLYPLTKESIPFIWTEEHQKAFDRIKEALLSAPALALPDLTKPFTLYVDERAGVARGVLTQTLGPWRRPVAYLSKKLDPVASGWPTCLKAVAAVALLLKDADKLTLGQNVTVIASHSLESIVRQPPDRWMTNARMTHYQSLLLNERVSFAPPAVLNPATLLPVESEATPVHRCSEILAEETGTRRDLKDQPLPGVPAWYTDGSSFIAEGKRRAGAAIVDGKRTVWASSLPEGTSAQKAELVALTQALRLAEGKDINIYTDSRYAFATAHIHGAIYKQRGLLTSAGKDIKNKEEILALLEAIHLPKRVAIIHCPGHQKGNDPVATGNRRADEAAKQAALSTRVLAETTKPQELIPAQVKTRPGELTPDRGKEFIQRLHQLTHLGPEKLLQLVNRTSLLIPNLQSAVREVTSQCQACAMTNAVTTYRETGKRQRGDRPGVYWEVDFTEVKPGRYGNRYLLVFIDTFSGWVEAFPTKTETALTVCKKILEEILPRFGIPKVLGSDNGPAFVAQVSQGLATQLGINWKLHCAYRPQSSGQVERMNRTIKETLTKLALETGKDWVALLPLALLRARNTPGRFGLTPYEILYGGPPPILESGGTLGPDDNFLPVLFTHLKALEVVRTQIWDQIKEVYKPGTVAIPHPFQVGDQVLVRRHRPGSLEPRWKGPYLVLLTTPTAVKVDGIAAWVHASHLKPAPPSAPDESWELEKADHPLKLRIRRRRNESAK
COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCCCCCCCCCCC5)cc4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
0
14.522879
MGQNNSTPLSLTLDHWKDVRTRAHNLSVKIRKGKWQTFCSSEWPTFGVGWPPEGTFNLSVIFAVKRIVFQETGGHPDQVPYIVVWQDLAQSPPPWVPPSAKIAVVSSPENTRGPSAGRPSAPPRPPIYPATDDLLLLSEPPPYPAALPPPLAPPAVGPAPGQAPDSSDPEGPAAGTRSRRARSPADDSGPDSTVILPLRAIGPPAEPNGLVPLQYWPFSSADLYNWKSNHPSFSENPAGLTGLLESLMFSHQPTWDDCQQLLQILFTTEERERILLEARKNVLGDNGAPTQLENLINEAFPLNRPQWDYNTAAGRERLLVYRRTLVAGLKGAARRPTNLAKVREVLQGPAEPPSVFLERLMEAYRRYTPFDPSEEGQQAAVAMAFIGQSAPDIKKKLQRLEGLQDYSLQDLVREAEKVYHKRETEEERQEREKKEAEERERRRDRRQEKNLTRILAAVVSERGSRDRQTGNLSNRARKTPRDGRPPLDKDQCAYCKEKGHWARECPQKKNVREAKVLALDDQGSRGSDPLPEPRVTLTVEGTPIEFLVDTGAEHSVLTQPMGKVGSRRTVVEGATGSKVYPWTTKRLLKIGHKQVTHSFLVIPECPAPLLGRDLLTKLKAQIQFSAEGPQVTWEDRPTMCLVLNLEEEYRLHEKPVPSSIDPSWLQLFPTVWAERAGMGLANQVPPVVVELRSGASPVAVRQYPMSKEAREGIRPHIQRFLDLGVLVPCQSPWNTPLLPVKKPGTNDYRPVQDLREINKRVQDIHPTVPNPYNLLSSLPPSHTWYSVLDLKDAFFCLKLHPNSQPLFAFEWRDPEKGNTGQLTWTRLPQGFKNSPTLFDEALHRDLAPFRALNPQVVLLQYVDDLLVAAPTYRDCKEGTQKLLQELSKLGYRVSAKKAQLCQKEVTYLGYLLKEGKRWLTPARKATVMKIPPPTTPRQVREFLGTAGFCRLWIPGFASLAAPLYPLTKESIPFIWTEEHQKAFDRIKEALLSAPALALPDLTKPFTLYVDERAGVARGVLTQTLGPWRRPVAYLSKKLDPVASGWPTCLKAVAAVALLLKDADKLTLGQNVTVIASHSLESIVRQPPDRWMTNARMTHYQSLLLNERVSFAPPAVLNPATLLPVESEATPVHRCSEILAEETGTRRDLKDQPLPGVPAWYTDGSSFIAEGKRRAGAAIVDGKRTVWASSLPEGTSAQKAELVALTQALRLAEGKDINIYTDSRYAFATAHIHGAIYKQRGLLTSAGKDIKNKEEILALLEAIHLPKRVAIIHCPGHQKGNDPVATGNRRADEAAKQAALSTRVLAETTKPQELIPAQVKTRPGELTPDRGKEFIQRLHQLTHLGPEKLLQLVNRTSLLIPNLQSAVREVTSQCQACAMTNAVTTYRETGKRQRGDRPGVYWEVDFTEVKPGRYGNRYLLVFIDTFSGWVEAFPTKTETALTVCKKILEEILPRFGIPKVLGSDNGPAFVAQVSQGLATQLGINWKLHCAYRPQSSGQVERMNRTIKETLTKLALETGKDWVALLPLALLRARNTPGRFGLTPYEILYGGPPPILESGGTLGPDDNFLPVLFTHLKALEVVRTQIWDQIKEVYKPGTVAIPHPFQVGDQVLVRRHRPGSLEPRWKGPYLVLLTTPTAVKVDGIAAWVHASHLKPAPPSAPDESWELEKADHPLKLRIRRRRNESAK
CCCCCCCCN(CCCCCCCC)/N=C/c1cc2c3c4c(C)c(O)c2c(O)c1NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)/C=C/OC(C)(O4)C3=O
0
14.522879
MNSSCCPSSSYPTLPNLSQHPAAPSASNRSGSGFCEQVFIKPEVFLALGIVSLMENILVILAVVRNGNLHSPMYFFLCSLAAADMLVSLSNSLETIMIVVINSDSLTLEDQFIQHMDNIFDSMICISLVASICNLLAIAVDRYVTIFYALRYHSIMTVRKALSLIVAIWVCCGICGVMFIVYSESKMVIVCLITMFFAMVLLMGTLYIHMFLFARLHVQRIAALPPADGVAPQQHSCMKGAVTITILLGVFIFCWAPFFLHLVLIITCPTNPYCICYTAHFNTYLVLIMCNSVIDPLIYAFRSLELRNTFKEILCGCNGMNVG
C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
0
14.522879
MKWLLLLSLVVLSECLVKVPLVRKKSLRQNLIKNGKLKDFLKTHKHNPASKYFPEAAALIGDEPLENYLDTEYFGTIGIGTPAQDFTVIFDTGSSNLWVPSVYCSSLACSDHNQFNPDDSSTFEATSQELSITYGTGSMTGILGYDTVQVGGISDTNQIFGLSETEPGSFLYYAPFDGILGLAYPSISASGATPVFDNLWDQGLVSQDLFSVYLSSNDDSGSVVLLGGIDSSYYTGSLNWVPVSVEGYWQITLDSITMDGETIACSGGCQAIVDTGTSLLTGPTSAIANIQSDIGASENSDGEMVISCSSIDSLPDIVFTINGVQYPLSPSAYILQDDDSCTSGFEGMDVPTSSGELWILGDVFIRQYYTVFDRANNKVGLAPVA
CCCCC(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(O)CC(=O)O
0
14.522879
MGQNNSTPLSLTLDHWKDVRTRAHNLSVKIRKGKWQTFCSSEWPTFGVGWPPEGTFNLSVIFAVKRIVFQETGGHPDQVPYIVVWQDLAQSPPPWVPPSAKIAVVSSPENTRGPSAGRPSAPPRPPIYPATDDLLLLSEPPPYPAALPPPLAPPAVGPAPGQAPDSSDPEGPAAGTRSRRARSPADDSGPDSTVILPLRAIGPPAEPNGLVPLQYWPFSSADLYNWKSNHPSFSENPAGLTGLLESLMFSHQPTWDDCQQLLQILFTTEERERILLEARKNVLGDNGAPTQLENLINEAFPLNRPQWDYNTAAGRERLLVYRRTLVAGLKGAARRPTNLAKVREVLQGPAEPPSVFLERLMEAYRRYTPFDPSEEGQQAAVAMAFIGQSAPDIKKKLQRLEGLQDYSLQDLVREAEKVYHKRETEEERQEREKKEAEERERRRDRRQEKNLTRILAAVVSERGSRDRQTGNLSNRARKTPRDGRPPLDKDQCAYCKEKGHWARECPQKKNVREAKVLALDDQGSRGSDPLPEPRVTLTVEGTPIEFLVDTGAEHSVLTQPMGKVGSRRTVVEGATGSKVYPWTTKRLLKIGHKQVTHSFLVIPECPAPLLGRDLLTKLKAQIQFSAEGPQVTWEDRPTMCLVLNLEEEYRLHEKPVPSSIDPSWLQLFPTVWAERAGMGLANQVPPVVVELRSGASPVAVRQYPMSKEAREGIRPHIQRFLDLGVLVPCQSPWNTPLLPVKKPGTNDYRPVQDLREINKRVQDIHPTVPNPYNLLSSLPPSHTWYSVLDLKDAFFCLKLHPNSQPLFAFEWRDPEKGNTGQLTWTRLPQGFKNSPTLFDEALHRDLAPFRALNPQVVLLQYVDDLLVAAPTYRDCKEGTQKLLQELSKLGYRVSAKKAQLCQKEVTYLGYLLKEGKRWLTPARKATVMKIPPPTTPRQVREFLGTAGFCRLWIPGFASLAAPLYPLTKESIPFIWTEEHQKAFDRIKEALLSAPALALPDLTKPFTLYVDERAGVARGVLTQTLGPWRRPVAYLSKKLDPVASGWPTCLKAVAAVALLLKDADKLTLGQNVTVIASHSLESIVRQPPDRWMTNARMTHYQSLLLNERVSFAPPAVLNPATLLPVESEATPVHRCSEILAEETGTRRDLKDQPLPGVPAWYTDGSSFIAEGKRRAGAAIVDGKRTVWASSLPEGTSAQKAELVALTQALRLAEGKDINIYTDSRYAFATAHIHGAIYKQRGLLTSAGKDIKNKEEILALLEAIHLPKRVAIIHCPGHQKGNDPVATGNRRADEAAKQAALSTRVLAETTKPQELIPAQVKTRPGELTPDRGKEFIQRLHQLTHLGPEKLLQLVNRTSLLIPNLQSAVREVTSQCQACAMTNAVTTYRETGKRQRGDRPGVYWEVDFTEVKPGRYGNRYLLVFIDTFSGWVEAFPTKTETALTVCKKILEEILPRFGIPKVLGSDNGPAFVAQVSQGLATQLGINWKLHCAYRPQSSGQVERMNRTIKETLTKLALETGKDWVALLPLALLRARNTPGRFGLTPYEILYGGPPPILESGGTLGPDDNFLPVLFTHLKALEVVRTQIWDQIKEVYKPGTVAIPHPFQVGDQVLVRRHRPGSLEPRWKGPYLVLLTTPTAVKVDGIAAWVHASHLKPAPPSAPDESWELEKADHPLKLRIRRRRNESAK
COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/OC(c5ccccc5)c5ccccc5)cc4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
0
14.522879
MDVKNSPSSLNSPVSYNCGQSILPLEPGPIYLPSSYVESRHEYSAVTFYSPAVMNYSIPNNSEDGPGRQTTSPNVLWPTPGHLSPLAIHCQSSLLYAEPQKSPWCETRSLEHTFPVNRETLKRKASGSSCASPVSSPSSKRDAHFCAVCSDYASGYHYGVWSCEGCKAFFKRSIQGHNDYICPATNQCTIDKNRRKSCQACRLRKCYEVGMVKCGSRRERCGYRIVRRQRNSDEQLHCLSKTKRNGAPMTRVKELLLSALSPEQLVLTLLEAEPPHVLMSRPSAPFTEASMMMSLTKLADKELVHMISWAKKIPGFVELSLYDQVRLLESCWLEVLMVGLMWRSIDHPGKLIFAPDLVLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPSATASQEADSGRKLTHLLNAVTDALVWVIAKSGMSSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMKCKNVVPVYDLLLEMLNAHTLRSNKPLVTRSERNLAEDSESKEGSQKPQAQ
Oc1ccc2ccc3c4ccccc4ccc3c2c1
0
14.39794
MGQNNSTPLSLTLDHWKDVRTRAHNLSVKIRKGKWQTFCSSEWPTFGVGWPPEGTFNLSVIFAVKRIVFQETGGHPDQVPYIVVWQDLAQSPPPWVPPSAKIAVVSSPENTRGPSAGRPSAPPRPPIYPATDDLLLLSEPPPYPAALPPPLAPPAVGPAPGQAPDSSDPEGPAAGTRSRRARSPADDSGPDSTVILPLRAIGPPAEPNGLVPLQYWPFSSADLYNWKSNHPSFSENPAGLTGLLESLMFSHQPTWDDCQQLLQILFTTEERERILLEARKNVLGDNGAPTQLENLINEAFPLNRPQWDYNTAAGRERLLVYRRTLVAGLKGAARRPTNLAKVREVLQGPAEPPSVFLERLMEAYRRYTPFDPSEEGQQAAVAMAFIGQSAPDIKKKLQRLEGLQDYSLQDLVREAEKVYHKRETEEERQEREKKEAEERERRRDRRQEKNLTRILAAVVSERGSRDRQTGNLSNRARKTPRDGRPPLDKDQCAYCKEKGHWARECPQKKNVREAKVLALDDQGSRGSDPLPEPRVTLTVEGTPIEFLVDTGAEHSVLTQPMGKVGSRRTVVEGATGSKVYPWTTKRLLKIGHKQVTHSFLVIPECPAPLLGRDLLTKLKAQIQFSAEGPQVTWEDRPTMCLVLNLEEEYRLHEKPVPSSIDPSWLQLFPTVWAERAGMGLANQVPPVVVELRSGASPVAVRQYPMSKEAREGIRPHIQRFLDLGVLVPCQSPWNTPLLPVKKPGTNDYRPVQDLREINKRVQDIHPTVPNPYNLLSSLPPSHTWYSVLDLKDAFFCLKLHPNSQPLFAFEWRDPEKGNTGQLTWTRLPQGFKNSPTLFDEALHRDLAPFRALNPQVVLLQYVDDLLVAAPTYRDCKEGTQKLLQELSKLGYRVSAKKAQLCQKEVTYLGYLLKEGKRWLTPARKATVMKIPPPTTPRQVREFLGTAGFCRLWIPGFASLAAPLYPLTKESIPFIWTEEHQKAFDRIKEALLSAPALALPDLTKPFTLYVDERAGVARGVLTQTLGPWRRPVAYLSKKLDPVASGWPTCLKAVAAVALLLKDADKLTLGQNVTVIASHSLESIVRQPPDRWMTNARMTHYQSLLLNERVSFAPPAVLNPATLLPVESEATPVHRCSEILAEETGTRRDLKDQPLPGVPAWYTDGSSFIAEGKRRAGAAIVDGKRTVWASSLPEGTSAQKAELVALTQALRLAEGKDINIYTDSRYAFATAHIHGAIYKQRGLLTSAGKDIKNKEEILALLEAIHLPKRVAIIHCPGHQKGNDPVATGNRRADEAAKQAALSTRVLAETTKPQELIPAQVKTRPGELTPDRGKEFIQRLHQLTHLGPEKLLQLVNRTSLLIPNLQSAVREVTSQCQACAMTNAVTTYRETGKRQRGDRPGVYWEVDFTEVKPGRYGNRYLLVFIDTFSGWVEAFPTKTETALTVCKKILEEILPRFGIPKVLGSDNGPAFVAQVSQGLATQLGINWKLHCAYRPQSSGQVERMNRTIKETLTKLALETGKDWVALLPLALLRARNTPGRFGLTPYEILYGGPPPILESGGTLGPDDNFLPVLFTHLKALEVVRTQIWDQIKEVYKPGTVAIPHPFQVGDQVLVRRHRPGSLEPRWKGPYLVLLTTPTAVKVDGIAAWVHASHLKPAPPSAPDESWELEKADHPLKLRIRRRRNESAK
CCCCCN(CCCCC)/N=C/c1cc2c3c4c(C)c(O)c2c(O)c1NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)/C=C/OC(C)(O4)C3=O
0
14.39794
MGSGKVFLFSPSLLWSQTRGVRLIFLLLTLHLGNCIDKADDEDDEDLTMNKTWVLAPKIHEGDITQILNSLLQGYDNKLRPDIGVRPTVIETDVYVNSIGPVDPINMEYTIDIIFAQTWFDSRLKFNSTMKVLMLNSNMVGKIWIPDTFFRNSRKSDAHWITTPNRLLRIWSDGRVLYTLRLTINAECYLQLHNFPMDEHSCPLEFSSYGYPKNEIEYKWKKPSVEVADPKYWRLYQFAFVGLRNSTEISHTISGDYIIMTIFFDLSRRMGYFTIQTYIPCILTVVLSWVSFWINKDAVPARTSLGITTVLTMTTLSTIARKSLPKVSYVTAMDLFVSVCFIFVFAALMEYGTLHYFTSNNKGKTTRDRKLKSKTSVSPGLHAGSTLIPMNNISMPQGEDDYGYQCLEGKDCATFFCCFEDCRTGSWREGRIHIRIAKIDSYSRIFFPTAFALFNLVYWVGYLYL
CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3
0
14.39794
REDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSAFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLS
Nc1ccc2c(c1)[C@H](c1ccccc1)N(CCCCCCc1cn(CCNc3c4ccccc4nc4ccccc34)nn1)c1cc(N)ccc1-2
0
14.387217
MEEPGAQCAPPPPAGSETWVPQANLSSAPSQNCSAKDYIYQDSISLPWKVLLVMLLALITLATTLSNAFVIATVYRTRKLHTPANYLIASLAVTDLLVSILVMPISTMYTVTGRWTLGQVVCDFWLSSDITCCTASILHLCVIALDRYWAITDAVEYSAKRTPKRAAVMIALVWVFSISISLPPFFWRQAKAEEEVSECVVNTDHILYTVYSTVGAFYFPTLLLIALYGRIYVEARSRILKQTPNRTGKRLTRAQLITDSPGSTSSVTSINSRVPDVPSESGSPVYVNQVKVRVSDALLEKKKLMAARERKATKTLGIILGAFIVCWLPFFIISLVMPICKDACWFHLAIFDFFTWLGYLNSLINPIIYTMSNEDFKQAFHKLIRFKCTS
CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1
0
14.30103
MGQNNSTPLSLTLDHWKDVRTRAHNLSVKIRKGKWQTFCSSEWPTFGVGWPPEGTFNLSVIFAVKRIVFQETGGHPDQVPYIVVWQDLAQSPPPWVPPSAKIAVVSSPENTRGPSAGRPSAPPRPPIYPATDDLLLLSEPPPYPAALPPPLAPPAVGPAPGQAPDSSDPEGPAAGTRSRRARSPADDSGPDSTVILPLRAIGPPAEPNGLVPLQYWPFSSADLYNWKSNHPSFSENPAGLTGLLESLMFSHQPTWDDCQQLLQILFTTEERERILLEARKNVLGDNGAPTQLENLINEAFPLNRPQWDYNTAAGRERLLVYRRTLVAGLKGAARRPTNLAKVREVLQGPAEPPSVFLERLMEAYRRYTPFDPSEEGQQAAVAMAFIGQSAPDIKKKLQRLEGLQDYSLQDLVREAEKVYHKRETEEERQEREKKEAEERERRRDRRQEKNLTRILAAVVSERGSRDRQTGNLSNRARKTPRDGRPPLDKDQCAYCKEKGHWARECPQKKNVREAKVLALDDQGSRGSDPLPEPRVTLTVEGTPIEFLVDTGAEHSVLTQPMGKVGSRRTVVEGATGSKVYPWTTKRLLKIGHKQVTHSFLVIPECPAPLLGRDLLTKLKAQIQFSAEGPQVTWEDRPTMCLVLNLEEEYRLHEKPVPSSIDPSWLQLFPTVWAERAGMGLANQVPPVVVELRSGASPVAVRQYPMSKEAREGIRPHIQRFLDLGVLVPCQSPWNTPLLPVKKPGTNDYRPVQDLREINKRVQDIHPTVPNPYNLLSSLPPSHTWYSVLDLKDAFFCLKLHPNSQPLFAFEWRDPEKGNTGQLTWTRLPQGFKNSPTLFDEALHRDLAPFRALNPQVVLLQYVDDLLVAAPTYRDCKEGTQKLLQELSKLGYRVSAKKAQLCQKEVTYLGYLLKEGKRWLTPARKATVMKIPPPTTPRQVREFLGTAGFCRLWIPGFASLAAPLYPLTKESIPFIWTEEHQKAFDRIKEALLSAPALALPDLTKPFTLYVDERAGVARGVLTQTLGPWRRPVAYLSKKLDPVASGWPTCLKAVAAVALLLKDADKLTLGQNVTVIASHSLESIVRQPPDRWMTNARMTHYQSLLLNERVSFAPPAVLNPATLLPVESEATPVHRCSEILAEETGTRRDLKDQPLPGVPAWYTDGSSFIAEGKRRAGAAIVDGKRTVWASSLPEGTSAQKAELVALTQALRLAEGKDINIYTDSRYAFATAHIHGAIYKQRGLLTSAGKDIKNKEEILALLEAIHLPKRVAIIHCPGHQKGNDPVATGNRRADEAAKQAALSTRVLAETTKPQELIPAQVKTRPGELTPDRGKEFIQRLHQLTHLGPEKLLQLVNRTSLLIPNLQSAVREVTSQCQACAMTNAVTTYRETGKRQRGDRPGVYWEVDFTEVKPGRYGNRYLLVFIDTFSGWVEAFPTKTETALTVCKKILEEILPRFGIPKVLGSDNGPAFVAQVSQGLATQLGINWKLHCAYRPQSSGQVERMNRTIKETLTKLALETGKDWVALLPLALLRARNTPGRFGLTPYEILYGGPPPILESGGTLGPDDNFLPVLFTHLKALEVVRTQIWDQIKEVYKPGTVAIPHPFQVGDQVLVRRHRPGSLEPRWKGPYLVLLTTPTAVKVDGIAAWVHASHLKPAPPSAPDESWELEKADHPLKLRIRRRRNESAK
COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c([CH-]/N=[NH+]/c5ccc([N+](=O)[O-])cc5[N+](=O)[O-])cc4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
0
14.30103
MKILDALLFPVIFIMFFIHLSIAQTDPELTIMTRLGQVQGTRLPVPDRSHVIAFLGIPFAEPPLGKMRFKPPEPKKPWNDVFDARDYPSACYQYVDTSYPGFSGTEMWNPNRMMSEDCLYLNVWVPATPRPHNLTVMVWIYGGGFYSGSSSLDVYDGRYLAHSEKVVVVSMNYRVSAFGFLALNGSAEAPGNVGLLDQRLALQWVQDNIHFFGGNPKQVTIFGESAGAASVGMHLLSPDSRPKFTRAILQSGVPNGPWRTVSFDEARRRAIKLGRLVGCPDGNDTDLIDCLRSKQPQDLIDQEWLVLPFSGLFRFSFVPVIDGVVFPDTPEAMLNSGNFKDTQILLGVNQNEGSYFLIYGAPGFSKDNESLITREDFLQGVKMSVPHANEIGLEAVILQYTDWMDEDNPIKNREAMDDIVGDHNVVCPLQHFAKMYAQYSILQGQTGTASQGNLGWGNSGSASNSGNSQVSVYLYMFDHRASNLVWPEWMGVIHGYEIEFVFGLPLEKRLNYTLEEEKLSRRMMKYWANFARTGNPNINVDGSIDSRRRWPVFTSTEQKHVGLNTDSLKVHKGLKSQFCALWNRFLPRLLNVTENIDDAERQWKAEFHRWSSYMMHWKNQFDHYSKQERCTNL
Nc1c2c(nc3ccccc13)CCCC2
0
14.262807
MYTKIIGTGSYLPEQVRTNADLEKMVDTSDEWIVTRTGIRERHIAAPNETVSTMGFEAATRAIEMAGIEKDQIGLIVVATTSATHAFPSAACQIQSMLGIKGCPAFDVAAACAGFTYALSVADQYVKSGAVKYALVVGSDVLARTCDPTDRGTIIIFGDGAGAAVLAASEEPGIISTHLHADGSYGELLTLPNADRVNPENSIHLTMAGNEVFKVAVTELAHIVDETLAANNLDRSQLDWLVPHQANLRIISATAKKLGMSMDNVVVTLDRHGNTSAASVPCALDEAVRDGRIKPGQLVLLEAFGGGFTWGSALVRF
O=C(Nc1ccccc1)N(Cc1cc(Br)ccc1O)c1ccc(Br)cc1
0
14.261219
MGQNNSTPLSLTLDHWKDVRTRAHNLSVKIRKGKWQTFCSSEWPTFGVGWPPEGTFNLSVIFAVKRIVFQETGGHPDQVPYIVVWQDLAQSPPPWVPPSAKIAVVSSPENTRGPSAGRPSAPPRPPIYPATDDLLLLSEPPPYPAALPPPLAPPAVGPAPGQAPDSSDPEGPAAGTRSRRARSPADDSGPDSTVILPLRAIGPPAEPNGLVPLQYWPFSSADLYNWKSNHPSFSENPAGLTGLLESLMFSHQPTWDDCQQLLQILFTTEERERILLEARKNVLGDNGAPTQLENLINEAFPLNRPQWDYNTAAGRERLLVYRRTLVAGLKGAARRPTNLAKVREVLQGPAEPPSVFLERLMEAYRRYTPFDPSEEGQQAAVAMAFIGQSAPDIKKKLQRLEGLQDYSLQDLVREAEKVYHKRETEEERQEREKKEAEERERRRDRRQEKNLTRILAAVVSERGSRDRQTGNLSNRARKTPRDGRPPLDKDQCAYCKEKGHWARECPQKKNVREAKVLALDDQGSRGSDPLPEPRVTLTVEGTPIEFLVDTGAEHSVLTQPMGKVGSRRTVVEGATGSKVYPWTTKRLLKIGHKQVTHSFLVIPECPAPLLGRDLLTKLKAQIQFSAEGPQVTWEDRPTMCLVLNLEEEYRLHEKPVPSSIDPSWLQLFPTVWAERAGMGLANQVPPVVVELRSGASPVAVRQYPMSKEAREGIRPHIQRFLDLGVLVPCQSPWNTPLLPVKKPGTNDYRPVQDLREINKRVQDIHPTVPNPYNLLSSLPPSHTWYSVLDLKDAFFCLKLHPNSQPLFAFEWRDPEKGNTGQLTWTRLPQGFKNSPTLFDEALHRDLAPFRALNPQVVLLQYVDDLLVAAPTYRDCKEGTQKLLQELSKLGYRVSAKKAQLCQKEVTYLGYLLKEGKRWLTPARKATVMKIPPPTTPRQVREFLGTAGFCRLWIPGFASLAAPLYPLTKESIPFIWTEEHQKAFDRIKEALLSAPALALPDLTKPFTLYVDERAGVARGVLTQTLGPWRRPVAYLSKKLDPVASGWPTCLKAVAAVALLLKDADKLTLGQNVTVIASHSLESIVRQPPDRWMTNARMTHYQSLLLNERVSFAPPAVLNPATLLPVESEATPVHRCSEILAEETGTRRDLKDQPLPGVPAWYTDGSSFIAEGKRRAGAAIVDGKRTVWASSLPEGTSAQKAELVALTQALRLAEGKDINIYTDSRYAFATAHIHGAIYKQRGLLTSAGKDIKNKEEILALLEAIHLPKRVAIIHCPGHQKGNDPVATGNRRADEAAKQAALSTRVLAETTKPQELIPAQVKTRPGELTPDRGKEFIQRLHQLTHLGPEKLLQLVNRTSLLIPNLQSAVREVTSQCQACAMTNAVTTYRETGKRQRGDRPGVYWEVDFTEVKPGRYGNRYLLVFIDTFSGWVEAFPTKTETALTVCKKILEEILPRFGIPKVLGSDNGPAFVAQVSQGLATQLGINWKLHCAYRPQSSGQVERMNRTIKETLTKLALETGKDWVALLPLALLRARNTPGRFGLTPYEILYGGPPPILESGGTLGPDDNFLPVLFTHLKALEVVRTQIWDQIKEVYKPGTVAIPHPFQVGDQVLVRRHRPGSLEPRWKGPYLVLLTTPTAVKVDGIAAWVHASHLKPAPPSAPDESWELEKADHPLKLRIRRRRNESAK
COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/OCCCc5ccccc5)cc4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
0
14.221848
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2ccccn2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)OCO2
0
14.221848
MDVKNSPSSLNSPVSYNCGQSILPLEPGPIYLPSSYVESRHEYSAVTFYSPAVMNYSIPNNSEDGPGRQTTSPNVLWPTPGHLSPLAIHCQSSLLYAEPQKSPWCETRSLEHTFPVNRETLKRKASGSSCASPVSSPSSKRDAHFCAVCSDYASGYHYGVWSCEGCKAFFKRSIQGHNDYICPATNQCTIDKNRRKSCQACRLRKCYEVGMVKCGSRRERCGYRIVRRQRNSDEQLHCLSKTKRNGAPMTRVKELLLSALSPEQLVLTLLEAEPPHVLMSRPSAPFTEASMMMSLTKLADKELVHMISWAKKIPGFVELSLYDQVRLLESCWLEVLMVGLMWRSIDHPGKLIFAPDLVLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPSATASQEADSGRKLTHLLNAVTDALVWVIAKSGMSSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMKCKNVVPVYDLLLEMLNAHTLRSNKPLVTRSERNLAEDSESKEGSQKPQAQ
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12
0
14.221848
MPGKRGLGWWWARLPLCLLLSLYGPWMPSSLGKPKGHPHMNSIRIDGDITLGGLFPVHGRGSEGKPCGELKKEKGIHRLEAMLFALDRINNDPDLLPNITLGARILDTCSRDTHALEQSLTFVQALIEKDGTEVRCGSGGPPIITKPERVVGVIGASGSSVSIMVANILRLFKIPQISYASTAPDLSDNSRYDFFSRVVPSDTYQAQAMVDIVRALKWNYVSTVASEGSYGESGVEAFIQKSREDGGVCIAQSVKIPREPKAGEFDKIIRRLLETSNARAVIIFANEDDIRRVLEAARRANQTGHFFWMGSDSWGSKIAPVLHLEEVAEGAVTILPKRMSVRGFDRYFSSRTLDNNRRNIWFAEFWEDNFHCKLSRHALKKGSHVKKCTNRERIGQDSAYEQEGKVQFVIDAVYAMGHALHAMHRDLCPGRVGLCPRMDPVDGTQLLKYIRNVNFSGIAGNPVTFNENGDAPGRYDIYQYQLRNDSAEYKVIGSWTDHLHLRIERMHWPGSGQQLPRSICSLPCQPGERKKTVKGMPCCWHCEPCTGYQYQVDRYTCKTCPYDMRPTENRTGCRPIPIIKLEWGSPWAVLPLFLAVVGIAATLFVVITFVRYNDTPIVKASGRELSYVLLAGIFLCYATTFLMIAEPDLGTCSLRRIFLGLGMSISYAALLTKTNRIYRIFEQGKRSVSAPRFISPASQLAITFSLISLQLLGICVWFVVDPSHSVVDFQDQRTLDPRFARGVLKCDISDLSLICLLGYSMLLMVTCTVYAIKTRGVPETFNEAKPIGFTMYTTCIVWLAFIPIFFGTSQSADKLYIQTTTLTVSVSLSASVSLGMLYMPKVYIILFHPEQNVPKRKRSLKAVVTAATMSNKFTQKGNFRPNGEAKSELCENLEAPALATKQTYVTYTNHAI
Cc1nc(C)c(S(=O)(=O)n2cc(NC(=O)c3ccccn3)cn2)s1
0
14.192465
MGQNNSTPLSLTLDHWKDVRTRAHNLSVKIRKGKWQTFCSSEWPTFGVGWPPEGTFNLSVIFAVKRIVFQETGGHPDQVPYIVVWQDLAQSPPPWVPPSAKIAVVSSPENTRGPSAGRPSAPPRPPIYPATDDLLLLSEPPPYPAALPPPLAPPAVGPAPGQAPDSSDPEGPAAGTRSRRARSPADDSGPDSTVILPLRAIGPPAEPNGLVPLQYWPFSSADLYNWKSNHPSFSENPAGLTGLLESLMFSHQPTWDDCQQLLQILFTTEERERILLEARKNVLGDNGAPTQLENLINEAFPLNRPQWDYNTAAGRERLLVYRRTLVAGLKGAARRPTNLAKVREVLQGPAEPPSVFLERLMEAYRRYTPFDPSEEGQQAAVAMAFIGQSAPDIKKKLQRLEGLQDYSLQDLVREAEKVYHKRETEEERQEREKKEAEERERRRDRRQEKNLTRILAAVVSERGSRDRQTGNLSNRARKTPRDGRPPLDKDQCAYCKEKGHWARECPQKKNVREAKVLALDDQGSRGSDPLPEPRVTLTVEGTPIEFLVDTGAEHSVLTQPMGKVGSRRTVVEGATGSKVYPWTTKRLLKIGHKQVTHSFLVIPECPAPLLGRDLLTKLKAQIQFSAEGPQVTWEDRPTMCLVLNLEEEYRLHEKPVPSSIDPSWLQLFPTVWAERAGMGLANQVPPVVVELRSGASPVAVRQYPMSKEAREGIRPHIQRFLDLGVLVPCQSPWNTPLLPVKKPGTNDYRPVQDLREINKRVQDIHPTVPNPYNLLSSLPPSHTWYSVLDLKDAFFCLKLHPNSQPLFAFEWRDPEKGNTGQLTWTRLPQGFKNSPTLFDEALHRDLAPFRALNPQVVLLQYVDDLLVAAPTYRDCKEGTQKLLQELSKLGYRVSAKKAQLCQKEVTYLGYLLKEGKRWLTPARKATVMKIPPPTTPRQVREFLGTAGFCRLWIPGFASLAAPLYPLTKESIPFIWTEEHQKAFDRIKEALLSAPALALPDLTKPFTLYVDERAGVARGVLTQTLGPWRRPVAYLSKKLDPVASGWPTCLKAVAAVALLLKDADKLTLGQNVTVIASHSLESIVRQPPDRWMTNARMTHYQSLLLNERVSFAPPAVLNPATLLPVESEATPVHRCSEILAEETGTRRDLKDQPLPGVPAWYTDGSSFIAEGKRRAGAAIVDGKRTVWASSLPEGTSAQKAELVALTQALRLAEGKDINIYTDSRYAFATAHIHGAIYKQRGLLTSAGKDIKNKEEILALLEAIHLPKRVAIIHCPGHQKGNDPVATGNRRADEAAKQAALSTRVLAETTKPQELIPAQVKTRPGELTPDRGKEFIQRLHQLTHLGPEKLLQLVNRTSLLIPNLQSAVREVTSQCQACAMTNAVTTYRETGKRQRGDRPGVYWEVDFTEVKPGRYGNRYLLVFIDTFSGWVEAFPTKTETALTVCKKILEEILPRFGIPKVLGSDNGPAFVAQVSQGLATQLGINWKLHCAYRPQSSGQVERMNRTIKETLTKLALETGKDWVALLPLALLRARNTPGRFGLTPYEILYGGPPPILESGGTLGPDDNFLPVLFTHLKALEVVRTQIWDQIKEVYKPGTVAIPHPFQVGDQVLVRRHRPGSLEPRWKGPYLVLLTTPTAVKVDGIAAWVHASHLKPAPPSAPDESWELEKADHPLKLRIRRRRNESAK
COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCCCCCCCCC5)cc4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
0
14.154902
MGQNNSTPLSLTLDHWKDVRTRAHNLSVKIRKGKWQTFCSSEWPTFGVGWPPEGTFNLSVIFAVKRIVFQETGGHPDQVPYIVVWQDLAQSPPPWVPPSAKIAVVSSPENTRGPSAGRPSAPPRPPIYPATDDLLLLSEPPPYPAALPPPLAPPAVGPAPGQAPDSSDPEGPAAGTRSRRARSPADDSGPDSTVILPLRAIGPPAEPNGLVPLQYWPFSSADLYNWKSNHPSFSENPAGLTGLLESLMFSHQPTWDDCQQLLQILFTTEERERILLEARKNVLGDNGAPTQLENLINEAFPLNRPQWDYNTAAGRERLLVYRRTLVAGLKGAARRPTNLAKVREVLQGPAEPPSVFLERLMEAYRRYTPFDPSEEGQQAAVAMAFIGQSAPDIKKKLQRLEGLQDYSLQDLVREAEKVYHKRETEEERQEREKKEAEERERRRDRRQEKNLTRILAAVVSERGSRDRQTGNLSNRARKTPRDGRPPLDKDQCAYCKEKGHWARECPQKKNVREAKVLALDDQGSRGSDPLPEPRVTLTVEGTPIEFLVDTGAEHSVLTQPMGKVGSRRTVVEGATGSKVYPWTTKRLLKIGHKQVTHSFLVIPECPAPLLGRDLLTKLKAQIQFSAEGPQVTWEDRPTMCLVLNLEEEYRLHEKPVPSSIDPSWLQLFPTVWAERAGMGLANQVPPVVVELRSGASPVAVRQYPMSKEAREGIRPHIQRFLDLGVLVPCQSPWNTPLLPVKKPGTNDYRPVQDLREINKRVQDIHPTVPNPYNLLSSLPPSHTWYSVLDLKDAFFCLKLHPNSQPLFAFEWRDPEKGNTGQLTWTRLPQGFKNSPTLFDEALHRDLAPFRALNPQVVLLQYVDDLLVAAPTYRDCKEGTQKLLQELSKLGYRVSAKKAQLCQKEVTYLGYLLKEGKRWLTPARKATVMKIPPPTTPRQVREFLGTAGFCRLWIPGFASLAAPLYPLTKESIPFIWTEEHQKAFDRIKEALLSAPALALPDLTKPFTLYVDERAGVARGVLTQTLGPWRRPVAYLSKKLDPVASGWPTCLKAVAAVALLLKDADKLTLGQNVTVIASHSLESIVRQPPDRWMTNARMTHYQSLLLNERVSFAPPAVLNPATLLPVESEATPVHRCSEILAEETGTRRDLKDQPLPGVPAWYTDGSSFIAEGKRRAGAAIVDGKRTVWASSLPEGTSAQKAELVALTQALRLAEGKDINIYTDSRYAFATAHIHGAIYKQRGLLTSAGKDIKNKEEILALLEAIHLPKRVAIIHCPGHQKGNDPVATGNRRADEAAKQAALSTRVLAETTKPQELIPAQVKTRPGELTPDRGKEFIQRLHQLTHLGPEKLLQLVNRTSLLIPNLQSAVREVTSQCQACAMTNAVTTYRETGKRQRGDRPGVYWEVDFTEVKPGRYGNRYLLVFIDTFSGWVEAFPTKTETALTVCKKILEEILPRFGIPKVLGSDNGPAFVAQVSQGLATQLGINWKLHCAYRPQSSGQVERMNRTIKETLTKLALETGKDWVALLPLALLRARNTPGRFGLTPYEILYGGPPPILESGGTLGPDDNFLPVLFTHLKALEVVRTQIWDQIKEVYKPGTVAIPHPFQVGDQVLVRRHRPGSLEPRWKGPYLVLLTTPTAVKVDGIAAWVHASHLKPAPPSAPDESWELEKADHPLKLRIRRRRNESAK
COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCCCCCCCCCCCCCC5)cc4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
0
14.154902
MSKRKAPQETLNGGITDMLVELANFEKNVSQAIHKYNAYRKAASVIAKYPHKIKSGAEAKKLPGVGTKIAEKIDEFLATGKLRKLEKIRQDDTSSSINFLTRVTGIGPSAARKFVDEGIKTLEDLRKNEDKLNHHQRIGLKYFEDFEKRIPREEMLQMQDIVLNEIKKVDSEYIATVCGSFRRGAESSGDMDVLLTHPNFTSESSKQPKLLHRVVEQLQKVHFITDTLSKGETKFMGVCQLPSEKDGKEYPHRRIDIRLIPKDQYYCGVLYFTGSDIFNKNMRAHALEKGFTINEYTIRPLGVTGVAGEPLPVDSEQDIFDYIQWRYREPKDRSE
COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/OCCCc5ccccc5)cc4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
0
14.154902
MSKRKAPQETLNGGITDMLVELANFEKNVSQAIHKYNAYRKAASVIAKYPHKIKSGAEAKKLPGVGTKIAEKIDEFLATGKLRKLEKIRQDDTSSSINFLTRVTGIGPSAARKFVDEGIKTLEDLRKNEDKLNHHQRIGLKYFEDFEKRIPREEMLQMQDIVLNEIKKVDSEYIATVCGSFRRGAESSGDMDVLLTHPNFTSESSKQPKLLHRVVEQLQKVHFITDTLSKGETKFMGVCQLPSEKDGKEYPHRRIDIRLIPKDQYYCGVLYFTGSDIFNKNMRAHALEKGFTINEYTIRPLGVTGVAGEPLPVDSEQDIFDYIQWRYREPKDRSE
CCCCCCCCN(CCCCCCCC)/N=C/c1cc2c3c4c(C)c(O)c2c(O)c1NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)/C=C/OC(C)(O4)C3=O
0
14.154902
MYTKIIGTGSYLPEQVRTNADLEKMVDTSDEWIVTRTGIRERHIAAPNETVSTMGFEAATRAIEMAGIEKDQIGLIVVATTSATHAFPSAACQIQSMLGIKGCPAFDVAAACAGFTYALSVADQYVKSGAVKYALVVGSDVLARTCDPTDRGTIIIFGDGAGAAVLAASEEPGIISTHLHADGSYGELLTLPNADRVNPENSIHLTMAGNEVFKVAVTELAHIVDETLAANNLDRSQLDWLVPHQANLRIISATAKKLGMSMDNVVVTLDRHGNTSAASVPCALDEAVRDGRIKPGQLVLLEAFGGGFTWGSALVRF
O=C(Nc1ccccc1)N(Cc1cc(Br)ccc1O)c1ccccc1Br
0
14.151196
MYTKIIGTGSYLPEQVRTNADLEKMVDTSDEWIVTRTGIRERHIAAPNETVSTMGFEAATRAIEMAGIEKDQIGLIVVATTSATHAFPSAACQIQSMLGIKGCPAFDVAAACAGFTYALSVADQYVKSGAVKYALVVGSDVLARTCDPTDRGTIIIFGDGAGAAVLAASEEPGIISTHLHADGSYGELLTLPNADRVNPENSIHLTMAGNEVFKVAVTELAHIVDETLAANNLDRSQLDWLVPHQANLRIISATAKKLGMSMDNVVVTLDRHGNTSAASVPCALDEAVRDGRIKPGQLVLLEAFGGGFTWGSALVRF
O=C(Nc1ccccc1)N(Cc1cc(Br)cc(Br)c1O)c1ccc(F)cc1
0
14.146911
MPGKRGLGWWWARLPLCLLLSLYGPWMPSSLGKPKGHPHMNSIRIDGDITLGGLFPVHGRGSEGKPCGELKKEKGIHRLEAMLFALDRINNDPDLLPNITLGARILDTCSRDTHALEQSLTFVQALIEKDGTEVRCGSGGPPIITKPERVVGVIGASGSSVSIMVANILRLFKIPQISYASTAPDLSDNSRYDFFSRVVPSDTYQAQAMVDIVRALKWNYVSTVASEGSYGESGVEAFIQKSREDGGVCIAQSVKIPREPKAGEFDKIIRRLLETSNARAVIIFANEDDIRRVLEAARRANQTGHFFWMGSDSWGSKIAPVLHLEEVAEGAVTILPKRMSVRGFDRYFSSRTLDNNRRNIWFAEFWEDNFHCKLSRHALKKGSHVKKCTNRERIGQDSAYEQEGKVQFVIDAVYAMGHALHAMHRDLCPGRVGLCPRMDPVDGTQLLKYIRNVNFSGIAGNPVTFNENGDAPGRYDIYQYQLRNDSAEYKVIGSWTDHLHLRIERMHWPGSGQQLPRSICSLPCQPGERKKTVKGMPCCWHCEPCTGYQYQVDRYTCKTCPYDMRPTENRTGCRPIPIIKLEWGSPWAVLPLFLAVVGIAATLFVVITFVRYNDTPIVKASGRELSYVLLAGIFLCYATTFLMIAEPDLGTCSLRRIFLGLGMSISYAALLTKTNRIYRIFEQGKRSVSAPRFISPASQLAITFSLISLQLLGICVWFVVDPSHSVVDFQDQRTLDPRFARGVLKCDISDLSLICLLGYSMLLMVTCTVYAIKTRGVPETFNEAKPIGFTMYTTCIVWLAFIPIFFGTSQSADKLYIQTTTLTVSVSLSASVSLGMLYMPKVYIILFHPEQNVPKRKRSLKAVVTAATMSNKFTQKGNFRPNGEAKSELCENLEAPALATKQTYVTYTNHAI
O=C(Nc1cnn(S(=O)(=O)c2cccnc2Cl)c1)c1ccccn1
0
14.132532
MYTKIIGTGSYLPEQVRTNADLEKMVDTSDEWIVTRTGIRERHIAAPNETVSTMGFEAATRAIEMAGIEKDQIGLIVVATTSATHAFPSAACQIQSMLGIKGCPAFDVAAACAGFTYALSVADQYVKSGAVKYALVVGSDVLARTCDPTDRGTIIIFGDGAGAAVLAASEEPGIISTHLHADGSYGELLTLPNADRVNPENSIHLTMAGNEVFKVAVTELAHIVDETLAANNLDRSQLDWLVPHQANLRIISATAKKLGMSMDNVVVTLDRHGNTSAASVPCALDEAVRDGRIKPGQLVLLEAFGGGFTWGSALVRF
O=C(Nc1ccccc1)N(Cc1cc(Br)cc(Br)c1O)c1ccccc1F
0
14.09691
MDPLNLSWYDDDLERQNWSRPFNGSDGKADRPHYNYYATLLTLLIAVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMISIVWVLSFTISCPLLFGLNNADQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRAHLRAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPDSPAKPEKNGHAKDHPKIAKIFEIQTMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFLKILHC
NCCc1ccc(O)c(O)c1
0
14.09691
MSRPPPTGKMPGAPETAPGDGAGASRQRKLEALIRDPRSPINVESLLDGLNSLVLDLDFPALRKNKNIDNFLNRYEKIVKKIRGLQMKAEDYDVVKVIGRGAFGEVQLVRHKASQKVYAMKLLSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPGGDLVNLMSNYDVPEKWAKFYTAEVVLALDAIHSMGLIHRDVKPDNMLLDKHGHLKLADFGTCMKMDETGMVHCDTAVGTPDYISPEVLKSQGGDGFYGRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMDHKNSLCFPEDAEISKHAKNLICAFLTDREVRLGRNGVEEIRQHPFFKNDQWHWDNIRETAAPVVPELSSDIDSSNFDDIEDDKGDVETFPIPKAFVGNQLPFIGFTYYRENLLLSDSPSCRETDSIQSRKNEESQEIQKKLYTLEEHLSNEMQAKEELEQKCKSVNTRLEKTAKELEEEITLRKSVESALRQLEREKALLQHKNAEYQRKADHEADKKRNLENDVNSLKDQLEDLKKRNQNSQISTEKVNQLQRQLDETNALLRTESDTAARLRKTQAESSKQIQQLESNNRDLQDKNCLLETAKLKLEKEFINLQSALESERRDRTHGSEIINDLQGRICGLEEDLKNGKILLAKVELEKRQLQERFTDLEKEKSNMEIDMTYQLKVIQQSLEQEEAEHKATKARLADKNKIYESIEEAKSEAMKEMEKKLLEERTLKQKVENLLLEAEKRCSLLDCDLKQSQQKINELLKQKDVLNEDVRNLTLKIEQETQKRCLTQNDLKMQTQQVNTLKMSEKQLKQENNHLMEMKMNLEKQNAELRKERQDADGQMKELQDQLEAEQYFSTLYKTQVRELKEECEEKTKLGKELQQKKQELQDERDSLAAQLEITLTKADSEQLARSIAEEQYSDLEKEKIMKELEIKEMMARHKQELTEKDATIASLEETNRTLTSDVANLANEKEELNNKLKDVQEQLSRLKDEEISAAAIKAQFEKQLLTERTLKTQAVNKLAEIMNRKEPVKRGNDTDVRRKEKENRKLHMELKSEREKLTQQMIKYQKELNEMQAQIAEESQIRIELQMTLDSKDSDIEQLRSQLQALHIGLDSSSIGSGPGDAEADDGFPESRLEGWLSLPVRNNTKKFGWVKKYVIVSSKKILFYDSEQDKEQSNPYMVLDIDKLFHVRPVTQTDVYRADAKEIPRIFQILYANEGESKKEQEFPVEPVGEKSNYICHKGHEFIPTLYHFPTNCEACMKPLWHMFKPPPALECRRCHIKCHKDHMDKKEEIIAPCKVYYDISTAKNLLLLANSTEEQQKWVSRLVKKIPKKPPAPDPFARSSPRTSMKIQQNQSIRRPSRQLAPNKPS
CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCN4CCC(O)C4)ccc3n2)c1
0
14.09691
NSSRTSSAASDLHGEDMIVTPFAQVLASLRTVRSNVAALAHGAGSATRQALLGTPPQSSQQAAPAEESGLQLAQETLEELDWCLEQLETLQTRRSVGEMASNKFKRMLNRELTHLSETSRSGNQVSEYISQTFLDQQAEVELPAPPTEDHPWPMAQITGLRKSCHTSLPTAAIPRFGVQTDQEEQLAKELEDTNKWGLDVFKVAELSGNRPLTAVIFRVLQERDLLKTFQIPADTLLRYLLTLEGHYHSNVAYHNSIHAADVVQSAHVLLGTPALEAVFTDLEVLAAIFACAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQGENCDIFQNLSTKQKLSLRRMVIDMVLATDMSKHMSLLADLKTMVETKKVTSLGVLLLDNYSDRIQVLQSLVHCADLSNPAKPLPLYRQWTERIMAEFFQQGDRERESGLDISPMCDKHTASVEKSQVGFIDYIAHPLWETWADLVHPDAQELLDTLEDNREWYQSRVPCSPPHAIGPDRFKFELTLEETEEEEEEDERH
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
0
14.09691
MYTKIIGTGSYLPEQVRTNADLEKMVDTSDEWIVTRTGIRERHIAAPNETVSTMGFEAATRAIEMAGIEKDQIGLIVVATTSATHAFPSAACQIQSMLGIKGCPAFDVAAACAGFTYALSVADQYVKSGAVKYALVVGSDVLARTCDPTDRGTIIIFGDGAGAAVLAASEEPGIISTHLHADGSYGELLTLPNADRVNPENSIHLTMAGNEVFKVAVTELAHIVDETLAANNLDRSQLDWLVPHQANLRIISATAKKLGMSMDNVVVTLDRHGNTSAASVPCALDEAVRDGRIKPGQLVLLEAFGGGFTWGSALVRF
O=C(Nc1ccccc1)N(Cc1cc(Br)cc(Br)c1O)c1ccccc1Cl
0
14.074172
MYTKIIGTGSYLPEQVRTNADLEKMVDTSDEWIVTRTGIRERHIAAPNETVSTMGFEAATRAIEMAGIEKDQIGLIVVATTSATHAFPSAACQIQSMLGIKGCPAFDVAAACAGFTYALSVADQYVKSGAVKYALVVGSDVLARTCDPTDRGTIIIFGDGAGAAVLAASEEPGIISTHLHADGSYGELLTLPNADRVNPENSIHLTMAGNEVFKVAVTELAHIVDETLAANNLDRSQLDWLVPHQANLRIISATAKKLGMSMDNVVVTLDRHGNTSAASVPCALDEAVRDGRIKPGQLVLLEAFGGGFTWGSALVRF
O=C(Nc1ccccc1)N(Cc1cc(Br)cc(Br)c1O)c1ccc(Cl)cc1
0
14.040482
MESGGPGNYSAAARRPLHSAQAVDVASASSFRAFEILHLHLDLRAEFGPPGPGPGSRGLSGTATLELRCLLPEGASELRLDSHSCLEVTAATLRRGQPGDQQAPAEPVPFHTQPFSHYGQALCVAFRQPCGAADRFELELTYRVGEGPGVCWLAPEQTAGKKKPFVYTQGQAVLNRAFFPCFDTPAVKCTYSALIEVPDGFTAVMSADTWEKRGPNKFFFQMSHPIPSYLIALAIGDLASAEVGPRSRVWAEPCLIEAAKEEYSGVIEEFLATGEKLFGPYVWGRYDLLFMPPSFPFGGMENPCLTFVTPCLLAGDRSLADVIIHEISHSWFGNLVTNANWGEFWLNEGFTMYAQRRISTILFGAAYTCLEAATGRALLRQHMNVSGEENPLNKLRVKIEPGVDPDDTYNETPYEKGYCFVSYLAHLVGDQDQFDKFLKAYVDEFKFQSILAEDFLEFYLEYFPELKKKGVDSIPGFEFDRWLNTPGWPPYLPDLSPGDSLMKPAEELAELWVTSEPDMQAIEAVAISTWKTYQLVYFLDKILQKSPLPPGNVKKLGETYPKISNAQNAELRLRWGQIILKNDYQEEFQKVKDFLQSQGKQKYTLPLYHAMMGGSEMARTLAKDTFAATASQLHSNVVNYVQQILAPKDS
C[C@@](Cc1ccccc1)(NC(=O)[C@H](Cc1ccccc1)CP(=O)(O)[C@@H]([NH3+])Cc1ccccc1)C(=O)O
0
14
MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCVGL
COc1cc2occ(-c3cccc(CN(C)Cc4ccccc4)c3)c(=O)c2cc1OC
0
14
MSRPPPTGKMPGAPETAPGDGAGASRQRKLEALIRDPRSPINVESLLDGLNSLVLDLDFPALRKNKNIDNFLNRYEKIVKKIRGLQMKAEDYDVVKVIGRGAFGEVQLVRHKASQKVYAMKLLSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPGGDLVNLMSNYDVPEKWAKFYTAEVVLALDAIHSMGLIHRDVKPDNMLLDKHGHLKLADFGTCMKMDETGMVHCDTAVGTPDYISPEVLKSQGGDGFYGRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMDHKNSLCFPEDAEISKHAKNLICAFLTDREVRLGRNGVEEIRQHPFFKNDQWHWDNIRETAAPVVPELSSDIDSSNFDDIEDDKGDVETFPIPKAFVGNQLPFIGFTYYRENLLLSDSPSCRETDSIQSRKNEESQEIQKKLYTLEEHLSNEMQAKEELEQKCKSVNTRLEKTAKELEEEITLRKSVESALRQLEREKALLQHKNAEYQRKADHEADKKRNLENDVNSLKDQLEDLKKRNQNSQISTEKVNQLQRQLDETNALLRTESDTAARLRKTQAESSKQIQQLESNNRDLQDKNCLLETAKLKLEKEFINLQSALESERRDRTHGSEIINDLQGRICGLEEDLKNGKILLAKVELEKRQLQERFTDLEKEKSNMEIDMTYQLKVIQQSLEQEEAEHKATKARLADKNKIYESIEEAKSEAMKEMEKKLLEERTLKQKVENLLLEAEKRCSLLDCDLKQSQQKINELLKQKDVLNEDVRNLTLKIEQETQKRCLTQNDLKMQTQQVNTLKMSEKQLKQENNHLMEMKMNLEKQNAELRKERQDADGQMKELQDQLEAEQYFSTLYKTQVRELKEECEEKTKLGKELQQKKQELQDERDSLAAQLEITLTKADSEQLARSIAEEQYSDLEKEKIMKELEIKEMMARHKQELTEKDATIASLEETNRTLTSDVANLANEKEELNNKLKDVQEQLSRLKDEEISAAAIKAQFEKQLLTERTLKTQAVNKLAEIMNRKEPVKRGNDTDVRRKEKENRKLHMELKSEREKLTQQMIKYQKELNEMQAQIAEESQIRIELQMTLDSKDSDIEQLRSQLQALHIGLDSSSIGSGPGDAEADDGFPESRLEGWLSLPVRNNTKKFGWVKKYVIVSSKKILFYDSEQDKEQSNPYMVLDIDKLFHVRPVTQTDVYRADAKEIPRIFQILYANEGESKKEQEFPVEPVGEKSNYICHKGHEFIPTLYHFPTNCEACMKPLWHMFKPPPALECRRCHIKCHKDHMDKKEEIIAPCKVYYDISTAKNLLLLANSTEEQQKWVSRLVKKIPKKPPAPDPFARSSPRTSMKIQQNQSIRRPSRQLAPNKPS
CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCN4CC[C@H](N(C)C)C4)c(OC)cc3n2)c1
0
14
MGAGVLALGASEPCNLSSTAPLPDGAATAARLLVPASPPASLLPPTSEGSEPLSPQWTAGMGLLMVLIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARVLVCTVWAISALVSFLPILMHWWRAEGDEARRCYNDPKCCDFVTNRAYAIASSVVSFYVPLCIMAFVYLRVFREAQKQVKKIDSCERRFLGGPGRPPSPVPSPTPGSPRAATDPLANGRTSKRRPSRLVALREQKALKTLGIIMGVFTLCWLPFFLANVVKAFHRDLVPDRLFVFFNWLGYANSAFNPIIYCRSPDFRKAFQRLLCCARRAARRRHTAHGGRPRASGCLARSGPPPSPGAASDEDEDAVGAAPPARLLEPWAGCNGGAATADSDWSLDEPGRAGFASESKV
CCOC(=O)CCNCC(O)COc1ccccc1C
0
14
MESGGPGNYSAAARRPLHSAQAVDVASASSFRAFEILHLHLDLRAEFGPPGPGPGSRGLSGTATLELRCLLPEGASELRLDSHSCLEVTAATLRRGQPGDQQAPAEPVPFHTQPFSHYGQALCVAFRQPCGAADRFELELTYRVGEGPGVCWLAPEQTAGKKKPFVYTQGQAVLNRAFFPCFDTPAVKCTYSALIEVPDGFTAVMSADTWEKRGPNKFFFQMSHPIPSYLIALAIGDLASAEVGPRSRVWAEPCLIEAAKEEYSGVIEEFLATGEKLFGPYVWGRYDLLFMPPSFPFGGMENPCLTFVTPCLLAGDRSLADVIIHEISHSWFGNLVTNANWGEFWLNEGFTMYAQRRISTILFGAAYTCLEAATGRALLRQHMNVSGEENPLNKLRVKIEPGVDPDDTYNETPYEKGYCFVSYLAHLVGDQDQFDKFLKAYVDEFKFQSILAEDFLEFYLEYFPELKKKGVDSIPGFEFDRWLNTPGWPPYLPDLSPGDSLMKPAEELAELWVTSEPDMQAIEAVAISTWKTYQLVYFLDKILQKSPLPPGNVKKLGETYPKISNAQNAELRLRWGQIILKNDYQEEFQKVKDFLQSQGKQKYTLPLYHAMMGGSEMARTLAKDTFAATASQLHSNVVNYVQQILAPKDS
C[C@H]([NH3+])P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@](C)(Cc1ccccc1)C(=O)O
0
14
MGAGVLALGASEPCNLSSTAPLPDGAATAARLLVPASPPASLLPPTSEGSEPLSPQWTAGMGLLMVLIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARVLVCTVWAISALVSFLPILMHWWRAEGDEARRCYNDPKCCDFVTNRAYAIASSVVSFYVPLCIMAFVYLRVFREAQKQVKKIDSCERRFLGGPGRPPSPVPSPTPGSPRAATDPLANGRTSKRRPSRLVALREQKALKTLGIIMGVFTLCWLPFFLANVVKAFHRDLVPDRLFVFFNWLGYANSAFNPIIYCRSPDFRKAFQRLLCCARRAARRRHTAHGGRPRASGCLARSGPPPSPGAASDEDEDAVGAAPPARLLEPWAGCNGGAATADSDWSLDEPGRAGFASESKV
COC(=O)CCc1ccc(OCC(O)CNCCc2ccc(OC)c(OC)c2)cc1
0
14
MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCVGL
CCN(Cc1ccccc1)Cc1cccc(-c2coc3cc(OC)c(OC)cc3c2=O)c1
0
14
MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCVGL
COc1ccc(CN(C)Cc2ccc(-c3cc4cc(OC)c(OC)cc4oc3=O)cc2)cc1
0
14
MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCVGL
COc1cc2occ(-c3ccc(CN(C)Cc4ccccc4)cc3)c(=O)c2cc1OC
0
14
AEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAAS
O=C(O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21
0
14
MGAGALALGASEPCNLSSAAPLPDGAATAARLLVLASPPASLLPPASEGSAPLSQQWTAGMGLLLALIVLLIVVGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARALVCTVWAISALVSFLPILMHWWRAESDEARRCYNDPKCCDFVTNRAYAIASSVVSFYVPLCIMAFVYLRVFREAQKQVKKIDSCERRFLGGPARPPSPEPSPSPGPPRPADSLANGRSSKRRPSRLVALREQKALKTLGIIMGVFTLCWLPFFLANVVKAFHRDLVPDRLFVFFNWLGYANSAFNPIIYCRSPDFRKAFQRLLCCARRAACRRRAAHGDRPRASGCLARAGPPPSPGAPSDDDDDDAGTTPPARLLEPWTGCNGGTTTVDSDSSLDEPGRQGFSSESKV
CC(CCCCN)NCC(O)c1ccc(O)c(O)c1
0
14
AEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAAS
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
0
14
MDPNNCSHLNLEVDPFLSCNNTFNQTLSPPKMDNWFHPGIIYVIPAVYGLIIVIGLIGNITLIKIFCTVKSMRNVPNLFISSLALGDLLLLVTCAPVDASKYLADRWLFGRIGCKLIPFIQLTSVGVSVFTLTALSADRYKAIVRPMDIQASHALMKICLKAALIWIVSMLLAIPEAVFSDLHPFHVKDTNQTFISCAPYPHSNELHPKIHSMASFLVFYIIPLSIISVYYYFIARNLIQSAYNLPVEGNIHVKKQIESRKRLAKTVLVFVGLFAFCWLPNHVIYLYRSYHYSEVDTSMLHFITSICARLLAFTNSCVNPFALYLLSKSFRKQFNTQLLCCQPSLLNRSHSTGRSTTCMTSFKSTNPSATFSLINGNICHEGYV
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)Cn1c(=O)n(CCNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC(N)=O)NC(=O)[C@H](N)Cc2ccccc2)c(=O)c2ccccc21)C(N)=O
0
14
MDPLNLSWYDDDLERQNWSRPFNGSDGKADRPHYNYYATLLTLLIAVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMISIVWVLSFTISCPLLFGLNNADQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRAHLRAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPDSPAKPEKNGHAKDHPKIAKIFEIQTMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFLKILHC
CC(C)(C)[C@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1
0
14
MGQNNSTPLSLTLDHWKDVRTRAHNLSVKIRKGKWQTFCSSEWPTFGVGWPPEGTFNLSVIFAVKRIVFQETGGHPDQVPYIVVWQDLAQSPPPWVPPSAKIAVVSSPENTRGPSAGRPSAPPRPPIYPATDDLLLLSEPPPYPAALPPPLAPPAVGPAPGQAPDSSDPEGPAAGTRSRRARSPADDSGPDSTVILPLRAIGPPAEPNGLVPLQYWPFSSADLYNWKSNHPSFSENPAGLTGLLESLMFSHQPTWDDCQQLLQILFTTEERERILLEARKNVLGDNGAPTQLENLINEAFPLNRPQWDYNTAAGRERLLVYRRTLVAGLKGAARRPTNLAKVREVLQGPAEPPSVFLERLMEAYRRYTPFDPSEEGQQAAVAMAFIGQSAPDIKKKLQRLEGLQDYSLQDLVREAEKVYHKRETEEERQEREKKEAEERERRRDRRQEKNLTRILAAVVSERGSRDRQTGNLSNRARKTPRDGRPPLDKDQCAYCKEKGHWARECPQKKNVREAKVLALDDQGSRGSDPLPEPRVTLTVEGTPIEFLVDTGAEHSVLTQPMGKVGSRRTVVEGATGSKVYPWTTKRLLKIGHKQVTHSFLVIPECPAPLLGRDLLTKLKAQIQFSAEGPQVTWEDRPTMCLVLNLEEEYRLHEKPVPSSIDPSWLQLFPTVWAERAGMGLANQVPPVVVELRSGASPVAVRQYPMSKEAREGIRPHIQRFLDLGVLVPCQSPWNTPLLPVKKPGTNDYRPVQDLREINKRVQDIHPTVPNPYNLLSSLPPSHTWYSVLDLKDAFFCLKLHPNSQPLFAFEWRDPEKGNTGQLTWTRLPQGFKNSPTLFDEALHRDLAPFRALNPQVVLLQYVDDLLVAAPTYRDCKEGTQKLLQELSKLGYRVSAKKAQLCQKEVTYLGYLLKEGKRWLTPARKATVMKIPPPTTPRQVREFLGTAGFCRLWIPGFASLAAPLYPLTKESIPFIWTEEHQKAFDRIKEALLSAPALALPDLTKPFTLYVDERAGVARGVLTQTLGPWRRPVAYLSKKLDPVASGWPTCLKAVAAVALLLKDADKLTLGQNVTVIASHSLESIVRQPPDRWMTNARMTHYQSLLLNERVSFAPPAVLNPATLLPVESEATPVHRCSEILAEETGTRRDLKDQPLPGVPAWYTDGSSFIAEGKRRAGAAIVDGKRTVWASSLPEGTSAQKAELVALTQALRLAEGKDINIYTDSRYAFATAHIHGAIYKQRGLLTSAGKDIKNKEEILALLEAIHLPKRVAIIHCPGHQKGNDPVATGNRRADEAAKQAALSTRVLAETTKPQELIPAQVKTRPGELTPDRGKEFIQRLHQLTHLGPEKLLQLVNRTSLLIPNLQSAVREVTSQCQACAMTNAVTTYRETGKRQRGDRPGVYWEVDFTEVKPGRYGNRYLLVFIDTFSGWVEAFPTKTETALTVCKKILEEILPRFGIPKVLGSDNGPAFVAQVSQGLATQLGINWKLHCAYRPQSSGQVERMNRTIKETLTKLALETGKDWVALLPLALLRARNTPGRFGLTPYEILYGGPPPILESGGTLGPDDNFLPVLFTHLKALEVVRTQIWDQIKEVYKPGTVAIPHPFQVGDQVLVRRHRPGSLEPRWKGPYLVLLTTPTAVKVDGIAAWVHASHLKPAPPSAPDESWELEKADHPLKLRIRRRRNESAK
COc1cccc(CN2CCN(/N=C/c3cc4c5c6c(C)c(O)c4c(O)c3NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)/C=C/OC(C)(O6)C5=O)CC2)c1
0
14
MSKRKAPQETLNGGITDMLVELANFEKNVSQAIHKYNAYRKAASVIAKYPHKIKSGAEAKKLPGVGTKIAEKIDEFLATGKLRKLEKIRQDDTSSSINFLTRVTGIGPSAARKFVDEGIKTLEDLRKNEDKLNHHQRIGLKYFEDFEKRIPREEMLQMQDIVLNEIKKVDSEYIATVCGSFRRGAESSGDMDVLLTHPNFTSESSKQPKLLHRVVEQLQKVHFITDTLSKGETKFMGVCQLPSEKDGKEYPHRRIDIRLIPKDQYYCGVLYFTGSDIFNKNMRAHALEKGFTINEYTIRPLGVTGVAGEPLPVDSEQDIFDYIQWRYREPKDRSE
COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/OC(c5ccccc5)c5ccccc5)cc4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
0
14
MKILDALLFPVIFIMFFIHLSIAQTDPELTIMTRLGQVQGTRLPVPDRSHVIAFLGIPFAEPPLGKMRFKPPEPKKPWNDVFDARDYPSACYQYVDTSYPGFSGTEMWNPNRMMSEDCLYLNVWVPATPRPHNLTVMVWIYGGGFYSGSSSLDVYDGRYLAHSEKVVVVSMNYRVSAFGFLALNGSAEAPGNVGLLDQRLALQWVQDNIHFFGGNPKQVTIFGESAGAASVGMHLLSPDSRPKFTRAILQSGVPNGPWRTVSFDEARRRAIKLGRLVGCPDGNDTDLIDCLRSKQPQDLIDQEWLVLPFSGLFRFSFVPVIDGVVFPDTPEAMLNSGNFKDTQILLGVNQNEGSYFLIYGAPGFSKDNESLITREDFLQGVKMSVPHANEIGLEAVILQYTDWMDEDNPIKNREAMDDIVGDHNVVCPLQHFAKMYAQYSILQGQTGTASQGNLGWGNSGSASNSGNSQVSVYLYMFDHRASNLVWPEWMGVIHGYEIEFVFGLPLEKRLNYTLEEEKLSRRMMKYWANFARTGNPNINVDGSIDSRRRWPVFTSTEQKHVGLNTDSLKVHKGLKSQFCALWNRFLPRLLNVTENIDDAERQWKAEFHRWSSYMMHWKNQFDHYSKQERCTNL
CCC(=O)N1CCCC2(O)c3ccccc3N(C)C12
0
14
MALTPESPSSFPGLAATGSSVPEPPGGPNATLNSSWASPTEPSSLEDLVATGTIGTLLSAMGVVGVVGNAYTLVVTCRSLRAVASMYVYVVNLALADLLYLLSIPFIVATYVTKEWHFGDVGCRVLFGLDFLTMHASIFTLTVMSSERYAAVLRPLDTVQRPKGYRKLLALGTWLLALLLTLPVMLAMRLVRRGPKSLCLPAWGPRAHRAYLTLLFATSIAGPGLLIGLLYARLARAYRRSQRASFKRARRPGARALRLVLGIVLLFWACFLPFWLWQLLAQYHQAPLAPRTARIVNYLTTCLTYGNSCANPFLYTLLTRNYRDHLRGRVRGPGSGGGRGPVPSLQPRARFQRCSGRSLSSCSPQPTDSLVLAPAAPARPAPEGPRAPA
CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
0
14
MALTPESPSSFPGLAATGSSVPEPPGGPNATLNSSWASPTEPSSLEDLVATGTIGTLLSAMGVVGVVGNAYTLVVTCRSLRAVASMYVYVVNLALADLLYLLSIPFIVATYVTKEWHFGDVGCRVLFGLDFLTMHASIFTLTVMSSERYAAVLRPLDTVQRPKGYRKLLALGTWLLALLLTLPVMLAMRLVRRGPKSLCLPAWGPRAHRAYLTLLFATSIAGPGLLIGLLYARLARAYRRSQRASFKRARRPGARALRLVLGIVLLFWACFLPFWLWQLLAQYHQAPLAPRTARIVNYLTTCLTYGNSCANPFLYTLLTRNYRDHLRGRVRGPGSGGGRGPVPSLQPRARFQRCSGRSLSSCSPQPTDSLVLAPAAPARPAPEGPRAPA
CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
0
14
MALTPESPSSFPGLAATGSSVPEPPGGPNATLNSSWASPTEPSSLEDLVATGTIGTLLSAMGVVGVVGNAYTLVVTCRSLRAVASMYVYVVNLALADLLYLLSIPFIVATYVTKEWHFGDVGCRVLFGLDFLTMHASIFTLTVMSSERYAAVLRPLDTVQRPKGYRKLLALGTWLLALLLTLPVMLAMRLVRRGPKSLCLPAWGPRAHRAYLTLLFATSIAGPGLLIGLLYARLARAYRRSQRASFKRARRPGARALRLVLGIVLLFWACFLPFWLWQLLAQYHQAPLAPRTARIVNYLTTCLTYGNSCANPFLYTLLTRNYRDHLRGRVRGPGSGGGRGPVPSLQPRARFQRCSGRSLSSCSPQPTDSLVLAPAAPARPAPEGPRAPA
CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
0
14
MALTPESPSSFPGLAATGSSVPEPPGGPNATLNSSWASPTEPSSLEDLVATGTIGTLLSAMGVVGVVGNAYTLVVTCRSLRAVASMYVYVVNLALADLLYLLSIPFIVATYVTKEWHFGDVGCRVLFGLDFLTMHASIFTLTVMSSERYAAVLRPLDTVQRPKGYRKLLALGTWLLALLLTLPVMLAMRLVRRGPKSLCLPAWGPRAHRAYLTLLFATSIAGPGLLIGLLYARLARAYRRSQRASFKRARRPGARALRLVLGIVLLFWACFLPFWLWQLLAQYHQAPLAPRTARIVNYLTTCLTYGNSCANPFLYTLLTRNYRDHLRGRVRGPGSGGGRGPVPSLQPRARFQRCSGRSLSSCSPQPTDSLVLAPAAPARPAPEGPRAPA
CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
0
14
MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCVGL
COc1cc2cc(-c3ccc(CN(C)Cc4cccc([N+](=O)[O-])c4)cc3)c(=O)oc2cc1OC
0
14
MDPNNCSHLNLEVDPFLSCNNTFNQTLSPPKMDNWFHPGIIYVIPAVYGLIIVIGLIGNITLIKIFCTVKSMRNVPNLFISSLALGDLLLLVTCAPVDASKYLADRWLFGRIGCKLIPFIQLTSVGVSVFTLTALSADRYKAIVRPMDIQASHALMKICLKAALIWIVSMLLAIPEAVFSDLHPFHVKDTNQTFISCAPYPHSNELHPKIHSMASFLVFYIIPLSIISVYYYFIARNLIQSAYNLPVEGNIHVKKQIESRKRLAKTVLVFVGLFAFCWLPNHVIYLYRSYHYSEVDTSMLHFITSICARLLAFTNSCVNPFALYLLSKSFRKQFNTQLLCCQPSLLNRSHSTGRSTTCMTSFKSTNPSATFSLINGNICHEGYV
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc2ccccc2)CN1C(=O)c1ccccc1)C(N)=O
0
14
MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCVGL
COc1cc2oc(-c3ccc(CN(C)Cc4ccccc4)cc3)cc(=O)c2cc1OC
0
14
MTAFLWAQDRDGLIGKDGHLPWHLPDDLHYFRAQTVGKIMVVGRRTYESFPKRPLPERTNVVLTHQEDYQAQGAVVVHDVAAVFAYAKQHPDQELVIAGGAQIFTAFKDDVDTLLVTRLAGSFEGDTKMIPLNWDDFTKVSSRTVEDTNPALTHTYEVWQKKA
Cc1c(CNc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)cnc2nc(N)nc(O)c12
0
14
MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCVGL
CN(Cc1ccccc1)Cc1ccc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1
0
14
MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCVGL
COc1ccc2c(=O)cc(-c3ccc(CN(C)Cc4ccccc4)cc3)oc2c1
0
14
MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCVGL
COc1ccc2cc(-c3cccc(CN(C)Cc4ccccc4)c3)c(=O)oc2c1
0
14
MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCVGL
COc1cc2cc(-c3ccc(CN(C)Cc4ccc([N+](=O)[O-])cc4)cc3)c(=O)oc2cc1OC
0
14
MDPNNCSHLNLEVDPFLSCNNTFNQTLSPPKMDNWFHPGIIYVIPAVYGLIIVIGLIGNITLIKIFCTVKSMRNVPNLFISSLALGDLLLLVTCAPVDASKYLADRWLFGRIGCKLIPFIQLTSVGVSVFTLTALSADRYKAIVRPMDIQASHALMKICLKAALIWIVSMLLAIPEAVFSDLHPFHVKDTNQTFISCAPYPHSNELHPKIHSMASFLVFYIIPLSIISVYYYFIARNLIQSAYNLPVEGNIHVKKQIESRKRLAKTVLVFVGLFAFCWLPNHVIYLYRSYHYSEVDTSMLHFITSICARLLAFTNSCVNPFALYLLSKSFRKQFNTQLLCCQPSLLNRSHSTGRSTTCMTSFKSTNPSATFSLINGNICHEGYV
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN1CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc2ccccc2)C1=O)C(N)=O
0
14
MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCVGL
COc1cc2cc(-c3ccc(CN(C)Cc4ccc(C)cc4)cc3)c(=O)oc2cc1OC
0
14
MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCVGL
COc1cc2cc(-c3ccc(CN(C)Cc4ccccc4[N+](=O)[O-])cc3)c(=O)oc2cc1OC
0
14
MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCVGL
COc1cc2cc(-c3ccc(CN(C)Cc4ccccc4C)cc3)c(=O)oc2cc1OC
0
14
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Binding Affinity Dataset

Overview

This dataset is a comprehensive collection of protein-ligand binding affinity data, compiled from multiple sources. The dataset is structured with multiple splits, each corresponding to a specific source:

  • train split (glaser.parquet)
  • val split (pdbbind-2013-core.parquet)
  • davis split
  • davis_filtered split
  • kiba split
  • pdbbind_2020_general split
  • pdbbind_2020_refined split
  • pdbbind_2013_core split
  • bindingdb_ic50 split
  • bindingdb_ki split
  • bindingdb_kd_filtered split
  • bindingdb_kd split
  • glaser split

Training Dataset Composition

The training split uses the Glaser dataset, while the validation split uses the PDBBind 2013 Core dataset.

Data Sources

Dataset Source Notes
bindingdb_ic50.parquet TDC Python Package Therapeutic Data Commons
bindingdb_kd.parquet TDC Python Package Therapeutic Data Commons
bindingdb_kd_filtered.parquet Manually Filtered See standardize_data.ipynb
bindingdb_ki.parquet TDC Python Package Therapeutic Data Commons
davis.parquet TDC Python Package Therapeutic Data Commons
davis_filtered.parquet Kaggle Dataset Filtered Davis dataset
kiba.parquet TDC Python Package Therapeutic Data Commons
pdbbind_2020_general.parquet PDBBind General PDBBind 2020 dataset
pdbbind_2020_refined.parquet PDBBind Refined PDBBind 2020 dataset
pdbbind_2013_core.parquet PDBBind Core PDBBind 2013 dataset
glaser.parquet HuggingFace Dataset Glaser binding affinity dataset

Dataset Columns

Column Description
seq Protein sequence
smiles_can Canonical SMILES representation of the ligand
affinity_uM Binding affinity in micromolar (µM) concentration
neg_log10_affinityM Negative logarithm (base 10) of the affinity in molar concentration
affinity_norm Normalized binding affinity
affinity_mean Mean binding affinity for duplicate protein-ligand pairs
affinity_std Standard deviation of binding affinity for duplicate protein-ligand pairs
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Size of the auto-converted Parquet files:
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Number of rows:
5,430,771