PDB_CCD_ID
stringlengths 6
10
| LIGAND_SMILES
stringlengths 7
167
| PROTEIN_SEQUENCE
stringlengths 73
1.02k
| PROTEIN_PDB_PATH
stringlengths 57
67
| LIGAND_SDF_PATH
stringlengths 67
77
|
|---|---|---|---|---|
7EKD_J5X | C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O | MPTPSHLKNPLCFDFRAARRVPETHAWPGLDDHPVVDGGGGGGEDAVPVVDVGAGDAAARVARAAEQWGAFLLVGHGVPAALLSRVEERVARVFSLPASEKMRAVRGPGEPCGYGSPPISSFFSKLMWSEGYTFSPSSLRSELRRLWPKSGDDYLLFCDVMEEFHKEMRRLADELLRLFLRALGLTGEEVAGVEAERRIGERMTATVHLNWYPRCPEPRRALGLIAHTDSGFFTFVLQSLVPGLQLFRRGPDRWVAVPAVAGAFVVNVGDLFHILTNGRFHSVYHRAVVNRDRDRVSLGYFLGPPPDAEVAPLPEAVPAGRSPAYRAVTWPEYMAVRKKAFATGGSALKMVSTDAAAAADEHDDVAAAADVHA | posex_set/posex_self_docking_set/7EKD_J5X/7EKD_J5X_protein.pdb | posex_set/posex_self_docking_set/7EKD_J5X/7EKD_J5X_ligand_start_conf.sdf |
9F93_A1IAV | Nc1ccc(-c2ccc(F)cc2)cc1C(=O)O | MGSSHHHHHHSSGLVPRGSHMHNYVIIDAFASVPLEGNPVAVFFDADDLPPAQMQRIAREMNLSESTFVLKPRNGGDALIRIFTPVNELPFAGHPLLGTAIALGAHTDNHRLYLETQMGTIAFELERQNGSVIAASMDQPIPTWTALGRDAELLKALGISDSTFPIEIYHNGPRHVFVGLPSIDALSALHPDHRALSNFHDMAINCFAGAGRRWRSRMFSPAYGVVEDAATGSAAGPLAIHLARHGQIEFGQPVEILQGVEIGRPSLMFAKAEGRAEQLTRVEVSGNGVTFGRGTIVL | posex_set/posex_self_docking_set/9F93_A1IAV/9F93_A1IAV_protein.pdb | posex_set/posex_self_docking_set/9F93_A1IAV/9F93_A1IAV_ligand_start_conf.sdf |
8FAV_4Y5 | O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)c(F)c1 | SMPTPEAPYASLTEIEHLVQSVSKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELSQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSTETESPVGLS | posex_set/posex_self_docking_set/8FAV_4Y5/8FAV_4Y5_protein.pdb | posex_set/posex_self_docking_set/8FAV_4Y5/8FAV_4Y5_ligand_start_conf.sdf |
5SCM_GHU | CCOC(=O)CCc1ccccc1OCCCOc1c(N)nc(N)nc1CC | MGSSHHHHHHSSGLVPRGSHMVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRTWDSLPAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVYALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLRYRLYSYHRS | posex_set/posex_self_docking_set/5SCM_GHU/5SCM_GHU_protein.pdb | posex_set/posex_self_docking_set/5SCM_GHU/5SCM_GHU_ligand_start_conf.sdf |
8UWN_XQX | O=C(C1CC1)N1CCN(c2ccnn3cc(-c4ccc(N5CCNCC5)cc4)cc23)CC1 | MHHHHHHSSGVDLGTENLYFQSMHLICQSGDVLSARYEIVDTLGEGAFGKVVECIDHKAGGRHVAVKIVKNVDRYCEAARSEIQVLEHLNTTDPNSTFRCVQMLEWFEHHGHICIVFELLGLSTYDFIKENGFLPFRLDHIRKMAYQICKSVNFLHSNKLTHTDLKPENILFVQSDYTEAYNPKIKRDERTLINPDIKVVDFGSATYDDEHHSTLVSTRHYRAPEVILALGWSQPCDVWSIGCILIEYYLGFTVFPTHDSKEHLAMMERILGPLPKHMIQKTRKRKYFHHDRLDWDEHSSAGRYVSRACKPLKEFMLSQDVEHERLFDLIQKMLEYDPAKRITLREALKHPFFDLLKKSI | posex_set/posex_self_docking_set/8UWN_XQX/8UWN_XQX_protein.pdb | posex_set/posex_self_docking_set/8UWN_XQX/8UWN_XQX_ligand_start_conf.sdf |
7ZQR_JK9 | COc1ccc(-c2ccncc2)cc1 | NGPSPNLPPGFDFTDPAIYAERLPVAEFAELRSAAPIWWNGQDPGKGGGFHDGGFWAITKLNDVKEISRHSDVFSSYENGVIPRFKNDIAREDIEVQRFVMLNMDAPHHTRLRKIISRGFTPRAVGRLHDELQERAQKIAAEAAAAGSGDFVEQVSCELPLQAIAGLLGVPQEDRGKLFHWSNEMTGNEDPEYAHIDPKASSAELIGYAMKMAEEKAKNPADDIVTQLIQADIDGEKLSDDEFGFFVVMLAVAGNETTRNSITQGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAFQRTALRDYELSGVQIKKGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPHVGFGGTGAHYCIGANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLNGIKHWQVDYTGRCPVAH | posex_set/posex_self_docking_set/7ZQR_JK9/7ZQR_JK9_protein.pdb | posex_set/posex_self_docking_set/7ZQR_JK9/7ZQR_JK9_ligand_start_conf.sdf |
7SV5_D2Y | CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]3CO[C@](C)(C(=O)O)O[C@H]3[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O | VAFGADAAKTTQEKFDALKEAGVFSGYPGTTDAKLGQDMTRAEFAKVLVKLFGLKEIHGQYSYKDKNYDAKNWAAPFIEAVTAEGLMQAKDLTKKIFDFNGKITVEEASKTLVTALKLEPVKDAQNKATDWAKGYFEAAVNAGLFSKDANPKANATRAQLVEAAFAADEMSKGSGSHHHHHH | posex_set/posex_self_docking_set/7SV5_D2Y/7SV5_D2Y_protein.pdb | posex_set/posex_self_docking_set/7SV5_D2Y/7SV5_D2Y_ligand_start_conf.sdf |
7X73_J26 | Cc1c(C(=O)N[C@@H](CCC2CC2)C(=O)Nc2ccc(C#N)cc2)[nH]c2c1C(=O)CC(C)(C)C2 | GSNRAIRTEKIICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNIDRNITHLQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKIEPPLIFECNQACSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFICEYVGELISDAEADVREDDSYLFDLDNKDGEVYCIDARYYGNISRFINHLCDPNIIPVRVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKSKYFTCQCGSEKCKHSAEAIALEQSRLARLD | posex_set/posex_self_docking_set/7X73_J26/7X73_J26_protein.pdb | posex_set/posex_self_docking_set/7X73_J26/7X73_J26_ligand_start_conf.sdf |
7UEU_AN2 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](N)(=O)O)[C@@H](O)[C@H]1O | MGSSHHHHHHSSGLVPRGSPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGSTGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDKNFSTLQTVLCATGGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALLGLPNFSDD | posex_set/posex_self_docking_set/7UEU_AN2/7UEU_AN2_protein.pdb | posex_set/posex_self_docking_set/7UEU_AN2/7UEU_AN2_ligand_start_conf.sdf |
8QMV_CAP | O=C(O)[C@@](O)(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O | MARAQYEAGVRPYRETYYDPDYEPKDTDLLCAFRITPKPGVPMEEAAAAVAAESSTGTWTEVWSNLLTDLERYKARCYRIEGDVAYIAYPLDLFEEGSIVNIMSSIVGNVFGFKAVQALRLEDMRIPVAYLKTFPGPPTGIQVERDRLNKYGRPLLGGTIKPKLGLSAKEYARVVYECLRGGLDTTKDDENLNSQPFNRWRDRFLYVMEAVRKAEAETGERKGHWLNVTAGSTEEMLKRAEFAAELGSRYIMVDFLTAGFAAFASVRRWARENGLMLHCHRAMHAVFDRQPNHGIHFRVLAKWLRMVGGDHVHTGTVVGKLEGDRAETLGIADLLREDYVPADPGRGLFFDQDWAGLKPVFPVASGGIHVWHVPDLVSIFGDDAFFLFGGGTHGHPRGSRAGATANRVAVEAVVQARNEGRDILAEGREILEEAARSCPELREAMELWGDVKFEVEA | posex_set/posex_self_docking_set/8QMV_CAP/8QMV_CAP_protein.pdb | posex_set/posex_self_docking_set/8QMV_CAP/8QMV_CAP_ligand_start_conf.sdf |
7EC9_NOJ | OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O | MGSDKIHHHHHHMNNTIPRWRGFNLLEAFSIKSTGNFKEEDFLWMAQWDFNFVRIPMCHLLWSDRGNPFIIREDFFEKIDRVIFWGEKYGIHICISLHRAPGYSVNKEVEEKTNLWKDETAQEAFIHHWSFIARRYKGISSTHLSFNLINEPPFPDPQIMSVEDHNSLIKRTITEIRKIDPERLIIIDGLGYGNIPVDDLTIENTVQSCRGYIPFSVTHYKAEWVDSKDFPVPEWPNGWHFGEYWNREKLLEHYLTWIKLRQKGIEVFCGEMGAYNKTPHDVVLKWLEDLLEIFKTLNIGFALWNFRGPFGILDSERKDVEYEEWYGHKLDRKMLELLRKY | posex_set/posex_self_docking_set/7EC9_NOJ/7EC9_NOJ_protein.pdb | posex_set/posex_self_docking_set/7EC9_NOJ/7EC9_NOJ_ligand_start_conf.sdf |
7NU0_DCL | CC(C)C[C@H](N)CO | GMQEHYQPAAIEPAAQKKWDDARISNVSEDASKPKYYCLSMFPYPSGKLHMGHVRNYTIGDVLSRFKLLNGFNVMQPMGWDAFGMPAENAAMKNNVAPAAWTYDNIEYMKTQLKSLGFAVDWEREVATCKPEYYRWEQWLFTKLFEKGIVYRKNGTVNWDPVDQTVLANEQVIDGRGWRSGALIEKREIPMYYFKITDYAEELLNDLDKLEHWPEQVKTMQRNWIGKSRGMTVRFAVSDDSKQGLEGDYAKFLQVYTTRPDTLMGATYVAVAAEHPLATAAAADKPELQAFIAECKAGSVAEADMATMEKKGVPTGRYVVNPLNGDKLEVWIANYVLWGYGDGAVMAVPAHDERDFEFAAKYNLPKKQVIAVGDNAFDANRWQEWYGDKENGVLVNSGDLDGLDFQTAFDAVAAKLQSQGAGEPKTQYRLRDWGISRQRYWGCPIPIVHCEKCGNVPVPADQLPVVLPENVVPDGMGSPLAKMPEFYETSCPCCGGAAKRETDTMDTFIESSWYFFRYMSPKFSDGMVSAESAKYWGAVDQYIGGIEHAIAHLLYARFFTKLMRDEGLVNVDEPFERLLTQGMVVCETYYRENDKGGKDWINPADVELTFDDKGRPVSAVLKADGLPVVISGTEKMSKSKNNGVDPQELINAYGADTARLFMMFAAPPEQSLEWSDSGVEGAHRFLRRLWRTVYEYLKQGGAVKAFAGNQDGLSKELKDLRHKLHSTTAKVSDDYGRRQQFNTAIAAVMELLNQYDKTDTGSEQGRAVAQEVLEAAVRLLWPIVPHICETLWSELNGAKLWEAGWPTVDEAALVKSEIEVMVQVNGKLRGKITVAADASKADLEAAALANEGAVKFMEGKPAKKIIVVPGRLVNIVV | posex_set/posex_self_docking_set/7NU0_DCL/7NU0_DCL_protein.pdb | posex_set/posex_self_docking_set/7NU0_DCL/7NU0_DCL_ligand_start_conf.sdf |
8I2R_FRU | OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O | GSGMKETAAAKFERQHMDSPDLGTDDDDKAMADIGSSGYPIPTPHSGQAYDPFADFTAKWTRANARQIKAQSHVPVSPDQNSLPLNLTMPDIPADFPQTNPDVWVWDTWPLADVHGNQLSFQGWEVIFSLTADPHAGYVFDDRHVHARIGFFYRKAGIPANQRPIDGGWIYGGHLFPDGSSVKVFGNVPMTQNAEWSGGARFVGGPQHAYLKNNNVSLYYTATSFNRNAQGGNITPPIAIISRADGQIQADDKHVWFTGFDQHLPLLAPDGKYYQTGQQNEFFSFRDPYVFLDPAHPGKTFMVFEGNTAVQRGSRSCTEADLGYSPNDPNKEDLNAVMDSGAIYQMANVGLAVATNDELTQWKFLPPILSGNCVNDQTERPQIYLKDGKYYLFTISRRTTYAAGVDGPDGVYGFVGDGIRSDFIPLNGLSGLTLGNPTDLYQPAGAPYALNPNQNPRTFQSYSHYVMPGGLVESYIDAIGPRRGGALAPTVKININGTSTILDRTYGNAGLGGYGDIPANLPA | posex_set/posex_self_docking_set/8I2R_FRU/8I2R_FRU_protein.pdb | posex_set/posex_self_docking_set/8I2R_FRU/8I2R_FRU_ligand_start_conf.sdf |
8AVA_OVO | Nc1nc(-c2ccc(Cc3ccccc3)cc2)co1 | MHHHHHHPEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSVKTFGETHPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEIFLGFLKAYVEKFSYKSITTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGLPPIKPNYDMTLTNACIALSQRWITAKEDDLNSFNATDLKDLSSHQLNEFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWLRLCIQSKWEDAIPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVTAMLVGKDLKVD | posex_set/posex_self_docking_set/8AVA_OVO/8AVA_OVO_protein.pdb | posex_set/posex_self_docking_set/8AVA_OVO/8AVA_OVO_ligand_start_conf.sdf |
9FLQ_A1IDD | Cn1cc(-c2ccn3ncc(-c4ccnc(CN)c4)c3n2)cn1 | MHHHHHHSSGVDLGTENLYFQSMGECSQKGPVPFSHCLPTEKLQRCEKIGEGVFGEVFQTIADHTPVAIKIIAIEGPDLVNGSHQKTFEEILPEIIISKELSLLSGEVCNRTEGFIGLNSVHCVQGSYPPLLLKAWDHYNSTKGSANDRPDFFKDDQLFIVLEFEFGGIDLEQMRTKLSSLATAKSILHQLTASLAVAEASLRFEHRDLHWGNVLLKKTSLKKLHYTLNGKSSTIPSCGLQVSIIDYTLSRLERDGIVVFCDVSMDEDLFTGDGDYQFDIYRLMKKENNNRWGEYHPYSNVLWLHYLTDKMLKQMTFKTKCNTPAMKQIKRKIQEFHRTMLNFSSATDLLCQHSLFK | posex_set/posex_self_docking_set/9FLQ_A1IDD/9FLQ_A1IDD_protein.pdb | posex_set/posex_self_docking_set/9FLQ_A1IDD/9FLQ_A1IDD_ligand_start_conf.sdf |
8OYQ_W6T | Nc1ncc2ccccc2n1 | GSHMVPISFVFNRFPRMVRDLAKKMNKEVNFIMRGEDTELDRTFVEEIGEPLLHLLRNAIDHGIEPKEERIAKGKPPIGTLILSARHEGNNVVIEVEDDGRGIDKEKIIRKAIEKGLIDESKAATLSDQEILNFLFVPGFSTKEKVSEVSGRGVGMDVVKNVVESLNGSISIESEKDKGTKVTIRLPLT | posex_set/posex_self_docking_set/8OYQ_W6T/8OYQ_W6T_protein.pdb | posex_set/posex_self_docking_set/8OYQ_W6T/8OYQ_W6T_ligand_start_conf.sdf |
9CJ4_B96 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1 | MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEMES | posex_set/posex_self_docking_set/9CJ4_B96/9CJ4_B96_protein.pdb | posex_set/posex_self_docking_set/9CJ4_B96/9CJ4_B96_ligand_start_conf.sdf |
7R59_I5F | Oc1ccc2c(c1)sc1nncn12 | SMDLRVQELIKLICNVQAMEEMMMEMKYNTKKAPLGKLTVAQIKAGYQSLKKIEDCIRAGQHGRALMEACNEFYTRIPHDFGLRTPPLIRTQKELSEKIQLLEALGDIEIAIKLVKTELQSPEHPLDQHYRNLHCALRPLDHESYEFKVISQYLQSTHAPTHSDYTMTLLDLFEVEKDGEKEAFREDLHNRMLLWHGSRMSNWVGILSHGLRIAHPEAPITGYMFGKGIYFADMSSKSANYCFASRLKNTGLLLLSEVALGQCNELLEANPKAEGLLQGKHSTKGLGKMAPSSAHFVTLNGSTVPLGPASDTGILNPDGYTLNYNEYIVYNPNQVRMRYLLKVQFNFLQLW | posex_set/posex_self_docking_set/7R59_I5F/7R59_I5F_protein.pdb | posex_set/posex_self_docking_set/7R59_I5F/7R59_I5F_ligand_start_conf.sdf |
7PG7_SAH | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O | MAHHHHHHHRSSGTDAGTAGTAGTAGAGAGGDRQHVDALVRMSNLVTPMALRVAATLRLVDHLRAGATSADALADATGADADALARLMRHLAAAGVLEEPEPGHYAPTGLGDLLADDHPSRQRSWLDLDQAVGRADLTFLGLREAVRTGRPQYEARYGKPFWTDLSEDDGLGASFDALMTTREDTAFAAPVAAYDWTRARHVLDVGGAPGGLLTAILRAAPEAHGTLLDLPGAAARTRERIAANGMDERIDVVGGDFFDELPVTADVVVLSFTLLNWSDPDALRILGRCRDALRPGGRIVLLERAEAPSGGTRTSDLYFSVLDMRMLVFLGGRVRTDREWADLAAAAGLDIVGKTGPLVSPNVPLDSCLWELAPR | posex_set/posex_self_docking_set/7PG7_SAH/7PG7_SAH_protein.pdb | posex_set/posex_self_docking_set/7PG7_SAH/7PG7_SAH_ligand_start_conf.sdf |
8BM2_QQC | Cc1cc(Nc2cc(CN3CCOCC3)c3nc(C)c(Cc4ccc(Cl)cc4F)n3n2)n[nH]1 | MGHHHHHHSSGVDLGTENLYFQSMDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG | posex_set/posex_self_docking_set/8BM2_QQC/8BM2_QQC_protein.pdb | posex_set/posex_self_docking_set/8BM2_QQC/8BM2_QQC_ligand_start_conf.sdf |
7Q0X_6PC | O=C(O)c1ccccn1 | IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | posex_set/posex_self_docking_set/7Q0X_6PC/7Q0X_6PC_protein.pdb | posex_set/posex_self_docking_set/7Q0X_6PC/7Q0X_6PC_ligand_start_conf.sdf |
8P0O_GDU | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | GMSRKKNPSVIQFEKAITEKNYEAACTELLDILNKIDTNFGDIEGIDFDYPQQLETLMQDRIVYFCTRMSNAITQLFCDPQFSLSESGANRFFVVQRWLNLIFASSPYINADHILQTYNCNPERDSIYDIYLEPNKNVLMKFAVLYLPESNVNLNLDTMWETDKNICGSLCFALQSPRFIGTPAAFSKRSTILQWFPAKLEQFHVLDDLPSNISHDVYMHCSYDTAENKHNVKKALNQVIRSHLLKCGWQDRQITQIGMRNGKPVMVVVLEHFHSSHSIYRTHSTSMIAAREQFYLIGLGNNAVDQAGRDVFDEFHEFDGSNILKKLAFLKEMCEKNDAAVLYMPSIGMDLATIFVSNARFAPIQVIALGHPATTHSEFIEYVIVEDDYVGSESCFSETLLRLPKDALPYVPSSLAPTDVQYVLRETPEVVNIGIAATTMKLNPYFLETLKTIRDRAKVKVHFHFALGQSIGITHPYVARFIRSYLGDDATAHPHSPYNRYLDILHNCDMMLNPFPFGNTNGIIDMVTLGLVGVCKTGPEVHEHIDEGLFKRLGLPEWLIADSVEDYIERAIRLAENHQERLALRRHIIENNGLKTLFSGDPSPMGKTLFAKLTEWRQTNGI | posex_set/posex_self_docking_set/8P0O_GDU/8P0O_GDU_protein.pdb | posex_set/posex_self_docking_set/8P0O_GDU/8P0O_GDU_ligand_start_conf.sdf |
8IQT_SV0 | C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)C[C@@H](F)CC(C)(C)O)CC[C@@H]12 | DSLRPKLSEEQQRIIAILLDAHHKTYDPTYSDFCQFRPPVRVNDGGGSHPSRPNSRHTPSFSGDSSSSCSDHCITSSDMMDSSSFSNLDLSEEDSDDPSVTLELSQLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSEDQIVLLKSSAIEVIMLRSNESFTMDDMSWTCGNQDYKYRVSDVTKAGHSLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDRPGVQDAALIEAIQDRLSNTLQTYIRCRHPPPGSHLLYAKMIQKLADLRSLNEEHSKQYRCLSFQPECSMKLTPLVLEVFG | posex_set/posex_self_docking_set/8IQT_SV0/8IQT_SV0_protein.pdb | posex_set/posex_self_docking_set/8IQT_SV0/8IQT_SV0_ligand_start_conf.sdf |
8S85_A1H5R | CCc1ccccc1N(C)c1cc2c(cn1)ncn2C | GDIVSEKKPATEVDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPESGGNHIADLKKEIEILRNLYHENIVKYKGICTEDGGNGIKLIMEFLPSGSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK | posex_set/posex_self_docking_set/8S85_A1H5R/8S85_A1H5R_protein.pdb | posex_set/posex_self_docking_set/8S85_A1H5R/8S85_A1H5R_ligand_start_conf.sdf |
8BRX_B3M | CSCC[C@H](N)CC(=O)O | MGSSHHHHHHSSGLVPRGSHSTQVAKKILVTCACPYANGSIHLGHMLEHIQADVWVRYQRMRGHEVNFICADDAHGTPIMLKAQQLGITPEQMIGEMSQEHQTDFAGFNISYDNYHSTHSEENRQLSELIYSRLKENGFIKNRTISQLYDPEKGMFLPDRFVKGTCPKCKSPDQYGDNCEVCGATYSPTELIEPKSVVSGATPVMRDSEHFFFDLPSFSEMLQAWTRSGALQEQVANKMQEWFESGLQQWDISRDAPYFGFEIPNAPGKYFYVWLDAPIGYMGSFKNLCDKRGDSVSFDEYWKKDSTAELYHFIGKDCVYFHSLFWPAMLEGSNFRKPSNLFVHGYVTVNGAKMSKSRGTFIKASTWLNHFDADSLRYYYTAKLSSRIDDIDLNLEDFVQRVNADIVNKVVNLASRNAGFINKRFDGVLASELADPQLYKTFTDAAEVIGEAWESREFGKAVREIMALADLANRYVDEQAPWVVAKQEGRDADLQAICSMGINLFRVLMTYLKPVLPKLTERAEAFLNTELTWDGIQQPLLGHKVNPFKALYNRIDMRQVEALVEASK | posex_set/posex_self_docking_set/8BRX_B3M/8BRX_B3M_protein.pdb | posex_set/posex_self_docking_set/8BRX_B3M/8BRX_B3M_ligand_start_conf.sdf |
8G9E_YUT | O=P(O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O[P@](=O)(O)C(F)(F)P(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O | GSFTERQIVVGICSMAKKSKSKPMKEILERISLFKYITVVVFEEEVILNEPVENWPLCDCLISFHSKGFPLDKAVAYAKLRNPFVINDLNMQYLIQDRREVYSILQAEGILLPRYAILNRDPNNPKECNLIEGEDHVEVNGEVFQKPFVEKPVSAEDHNVYIYYPTSAGGGSQRLFRKIGSRSSVYSPESNVRKTGSYIYEEFMPTDGTDVKVYTVGPDYAHAEARKSPALDGKVERDSEGKEVRYPVILNAREKLIAWKVCLAFKQTVCGFDLLRANGQSYVCDVNGFSFVKNSMKYYDDCAKILGNIVMRELAPQFHIPWSIPLEAED | posex_set/posex_self_docking_set/8G9E_YUT/8G9E_YUT_protein.pdb | posex_set/posex_self_docking_set/8G9E_YUT/8G9E_YUT_ligand_start_conf.sdf |
8HY6_5ZX | Nc1nc(C(=O)O)c(CCc2ccccc2)s1 | EIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR | posex_set/posex_self_docking_set/8HY6_5ZX/8HY6_5ZX_protein.pdb | posex_set/posex_self_docking_set/8HY6_5ZX/8HY6_5ZX_ligand_start_conf.sdf |
8WTF_8CG | CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12 | RFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRNIKSANILLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS | posex_set/posex_self_docking_set/8WTF_8CG/8WTF_8CG_protein.pdb | posex_set/posex_self_docking_set/8WTF_8CG/8WTF_8CG_ligand_start_conf.sdf |
7ODB_V8Q | Cc1n[nH]c(=O)[nH]c1=S | MSKGPAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKVQVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDSQRQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVGAERNVLIFDLGGGTFDVSILTIAAGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHKKDISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRARFEELNADLFRGTLDPVEKALRDAKLDKSQIHDIVLVGGSTRIPKIQKLLQDFFNGKELNKSINPDEAVAYGAAVQAAILSGDKSENVQDLLLLDVTPLSLGIETAGGVMTVLIKRNTTIPTKQTQTFTTYSDNQPGVLIQVYEGERAMTKDNNLLGKFELTGIPPAPRGVPQIEVTFDIDANGILNVSAVDKSTGKENKITITNDKGRLSKEDIERMVQEAEKYKAEDEKQRDKVSSKNSLESYAFNMKATVE | posex_set/posex_self_docking_set/7ODB_V8Q/7ODB_V8Q_protein.pdb | posex_set/posex_self_docking_set/7ODB_V8Q/7ODB_V8Q_ligand_start_conf.sdf |
8HUS_7YY | Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1 | GFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQ | posex_set/posex_self_docking_set/8HUS_7YY/8HUS_7YY_protein.pdb | posex_set/posex_self_docking_set/8HUS_7YY/8HUS_7YY_ligand_start_conf.sdf |
9ETR_A1H64 | CNC(=O)c1ccc(N2CCN(Cc3ccc4nc(C)c(=O)[nH]c4c3F)CC2)c(F)n1 | GPLGSKSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKAEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT | posex_set/posex_self_docking_set/9ETR_A1H64/9ETR_A1H64_protein.pdb | posex_set/posex_self_docking_set/9ETR_A1H64/9ETR_A1H64_ligand_start_conf.sdf |
8P7Q_UCJ | CC(C)O[P@](C)(=O)O | GDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRAALVEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWEDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATNGKATPFQELVLRAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDGIPHSAIGLEDNASASALLGNRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDSVNPDGMAFIPLRVIPFLREKGVSQETLAGITVTNPARFLSPTLRAS | posex_set/posex_self_docking_set/8P7Q_UCJ/8P7Q_UCJ_protein.pdb | posex_set/posex_self_docking_set/8P7Q_UCJ/8P7Q_UCJ_ligand_start_conf.sdf |
8HFN_XGC | COc1ccc(-c2cccc(S(=O)(=O)NC(=O)[C@@H](N)CS)c2)cn1 | GMQSWSAPAIPVVPGRGPALRLFDSADRQVRPVTPGPTATMYVCGITPYDATHLGHAATYLTFDLVHRLWLDAGHTVQYVQNVTDVDDPLFERAERDGIDWRTLGDRETQLFREDMAALRVLPPHDYVAATDAIAEVVEMVEKLLASGAAYIVEDAEYPDVYFRADATAQFGYESGYDRDTMLTLFAERGGDPDRPGKSDQLDALLWRAERPGEPSWPSPFGRGRPGWHVECSAIALTRIGTGLDIQGGGSDLIFPHHEYSAAHAESVTGERRFARHYVHTGMIGWDGHKMSKSRGNLVLVSQLRAQGVDPSAIRLGLFSGHYREDRFWSNEVLDEANARLARWRSATALPEAPDATDVIARVRQYLADDLDTPKALAALDGWCTDALSYGGHDTESPRLVATTVDALLGVDL | posex_set/posex_self_docking_set/8HFN_XGC/8HFN_XGC_protein.pdb | posex_set/posex_self_docking_set/8HFN_XGC/8HFN_XGC_ligand_start_conf.sdf |
7RWF_7TW | O=C(O)c1cc([N+](=O)[O-])ccc1NCCc1c[nH]c2ccccc12 | FMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | posex_set/posex_self_docking_set/7RWF_7TW/7RWF_7TW_protein.pdb | posex_set/posex_self_docking_set/7RWF_7TW/7RWF_7TW_ligand_start_conf.sdf |
7Q5O_8M6 | CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4cccnc4C)n(Cc4ccco4)c(=O)c23)C1 | ALSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMP | posex_set/posex_self_docking_set/7Q5O_8M6/7Q5O_8M6_protein.pdb | posex_set/posex_self_docking_set/7Q5O_8M6/7Q5O_8M6_ligand_start_conf.sdf |
8S00_A1H4W | O=C(NCC1(O)CCCCC1)c1cc(=O)c2cc(O)ccc2o1 | MAHHHHHHMGTLEAQTQGPGSHYTDNRYKMMECIKDAGRPFYPHKFKISMSLPAYALKYGNVENGYIDKDTTLSLSGRVTSIRSSSSKLIFYDIFCEEQKVQIIANIMEHDISTGEFSVSHSEIRRGDVVGFTGFPGKSKRGELSLFSKSVVLLSPCYHMLPTAISGLKDQEVRYRQRYLDLMLNEESRKVFKLRSRAIKYIRNYFDRLGFLEVETPMLNMIYGGAAARPFITYHNELETQLYMRIAPELYLKQLIVGGLDKVYEIGKNFRNEGIDLTHNPEFTAMEFYMAYADYYDLMDLTEELISGLVLEIHGSLKIPYHPDGPEGKCIEIDFTTPWKRFSFVEEIESGLGEKLKRPLDSQENIDFMVEMCEKHEIELPHPRTAAKLLDKLAGHFVETKCTNPSFIIDHPQTMSPLAKWHREKPEMTERFELFVLGKELCNAYTELNEPLQQRKFFEQQADAKASGDVEACPIDETFCLALEHGLPPTGGWGLGIDRLIMFLADKNNIKEVILFPAMRNVKQNAQHSNQHSGN | posex_set/posex_self_docking_set/8S00_A1H4W/8S00_A1H4W_protein.pdb | posex_set/posex_self_docking_set/8S00_A1H4W/8S00_A1H4W_ligand_start_conf.sdf |
8CHL_USV | C=C[C@H]1CN(Cc2ccccn2)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1 | GVQVETISPGDGRTFPKRGQTVVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE | posex_set/posex_self_docking_set/8CHL_USV/8CHL_USV_protein.pdb | posex_set/posex_self_docking_set/8CHL_USV/8CHL_USV_ligand_start_conf.sdf |
8RTW_TES | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | ELDIVMTQSPKFMSSSVGDRVSVTCKASQNVGINVAWYQQKPGQSPKALIHSASYRYSGVPDRFTGSGSGTDFTLTISNVQSEDLADYFCQQYNIYPWTFGGATKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC|EVQLQQPGPELVKPGASVKVSCKASGYSFTDHNMYWVKQSHGKSLEWIGSIDPYNGGTRYNQKFRGKATLTVDKSSGTAFMHLNSLTSEDSAVYYCYIGSFYFVYWGQGTLVTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPRDCGAAAAHHHHHH | posex_set/posex_self_docking_set/8RTW_TES/8RTW_TES_protein.pdb | posex_set/posex_self_docking_set/8RTW_TES/8RTW_TES_ligand_start_conf.sdf |
8DJF_SGU | C[C@H]1CCC(O)(O)O1 | SAIASNVRVLATDLAFPEGPVVMPDGSVVLVEIRAQQLTRVWPDGRKEVVAKVPGGPNGAALGPDGKMYICNNGGFGWFPSRGTMMPGAPAPHEYIGGSIQRVDLQSGEVETLFDKCGEHPLKGPNDLVFDKHGGLWFTDLGKRRARDMDVGAAYYIKPGMTEITEQVFGTLPLNGIGLSPDEATMYAAETPTGRLWAFDLSGPGEVKPRDVIYRGEKGKPICGLGGYQMFDSLAVEASGNVCVATLVSGCISVIAPDGTLVEQVPTGDRVTTNIAFGGPDLKTAYITLSGKGELIAMDWSRPGLPLNFLNK | posex_set/posex_self_docking_set/8DJF_SGU/8DJF_SGU_protein.pdb | posex_set/posex_self_docking_set/8DJF_SGU/8DJF_SGU_ligand_start_conf.sdf |
8CFZ_A1H8H | O=C(CN1CNC=N1)c1ccc(F)cc1F | SNAMSAVMTPAGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDGFDAHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKYADLPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGVSVEGPFKPDTYRY | posex_set/posex_self_docking_set/8CFZ_A1H8H/8CFZ_A1H8H_protein.pdb | posex_set/posex_self_docking_set/8CFZ_A1H8H/8CFZ_A1H8H_ligand_start_conf.sdf |
7QD0_ECH | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)C(C)(C)CCC1 | MSFTVDSARGIFPNTLTADVVPATIARFNQLNAEDQLALIWFAYLEMGKTITVAALGAANMQFAEITMNQIRQMSFQEQTQVMCDLANRTDTPISRAYGSWTANIKLGFWYQLGEWMAQGIVAPIPSGYKLSANAASVLQAIQGLESGQQITVLRNCVVDMGFDTSKLDSSQRVSEPVVVPRDMAQRTQVTIEGIDNPTVLNYMNNMNANDFEVLIELFTPDGALQPPFQKPIVGKDAVLRFFREECQNLKLIPERGVTEPADGGYTQIKVTGKVQTPWFGAGVGMNMAWRFLLSPENKIFFVAIDLLASPKELLNLVR | posex_set/posex_self_docking_set/7QD0_ECH/7QD0_ECH_protein.pdb | posex_set/posex_self_docking_set/7QD0_ECH/7QD0_ECH_ligand_start_conf.sdf |
9JOA_UW0 | O=C(CC[C@@H](c1ccccc1)P(=O)(O)O)N(O)CCCc1ccccc1 | MKKYIYIYFFFITITINDLVINNTSKCVSIERRKNNAYINYGIGYNGPDNKITKSRRCKRIKLCKKDLIDIGAIKKPINVAIFGSTGSIGTNALNIIRECNKIENVFNVKALYVNKSVNELYEQAREFLPEYLCIHDKSVYEELKELVKNIKDYKPIILCGDEGMKEICSSNSIDKIVIGIDSFQGLYSTMYAIMNNKIVALANKESIVSAGFFLKKLLNIHKNAKIIPVDSEHSAIFQCLDNNKVLKTKCLQDNFSKINNINKIFLCSSGGPFQNLTMDELKNVTSENALKHPKWKMGKKITIDSATMMNKGLEVIETHFLFDVDYNDIEVIVHKECIIHSCVEFIDKSVISQMYYPDMQIPILYSLTWPDRIKTNLKPLDLAQVSTLTFHKPSLEHFPCIKLAYQAGIKGNFYPTVLNASNEIANNLFLNNKIKYFDISSIISQVLESFNSQKVSENSEDLMKQILQIHSWAKDKATDIYNKHNSS | posex_set/posex_self_docking_set/9JOA_UW0/9JOA_UW0_protein.pdb | posex_set/posex_self_docking_set/9JOA_UW0/9JOA_UW0_ligand_start_conf.sdf |
8TWU_RQB | Cn1cc(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)c2ccccc21 | MTTTATLTYPFHDWSQELSPRYAQLRASDAPVCPVVSEGTGDHLWLATRYAAAVELLEDPRLSSEAAIASGAPRQEPVELRAPGTRADGVAMLREAGLRSVLADGLGPRAVRRHQGWINDLAETLMSALASREGTFDLAADFVEPLSSALVSRTLLGELSADERDLLAHCADTGLRFCGVTHEEQVHAFTQMHEFFLEHARRLAGTPGEHLLKLIAEAPVDHGPLSDEALAEAGSLLVVAGFPTSSGFLCGALLTLLRHPDAVQELHAHPERVPSAVEELLRYTPLSTGSVKRMATEDLEIDGVRIKVGEVVMVSLEAVNHDPDAFEDPDVFRPGREGPMHFGFGRGRHFCPGNRLARCVIEATVRAVARRPGLRLAVAPEEISWHEGLFFRRPRAIPATWHHHHHH | posex_set/posex_self_docking_set/8TWU_RQB/8TWU_RQB_protein.pdb | posex_set/posex_self_docking_set/8TWU_RQB/8TWU_RQB_ligand_start_conf.sdf |
8BIN_QRR | CNc1ncc2cc(-c3ccccc3Cl)c(=O)n(CCCCN)c2n1 | GDPNQAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSSGKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLPSTSG | posex_set/posex_self_docking_set/8BIN_QRR/8BIN_QRR_protein.pdb | posex_set/posex_self_docking_set/8BIN_QRR/8BIN_QRR_ligand_start_conf.sdf |
7QI0_C9I | CC[C@H](NC(=O)[C@H]1CN(c2ccc(C(=N)N)nc2)C(=O)O1)c1cccc2ccccc12 | LVHGGPCDKTSHPYQAALYTSGHLLCGGVLIHPLWVLTAAHCKKPNLQVFLGKHNLGQQESSQEQSSVVRAVIHPDYDAASHDQDIMLLRLARPAKLSELIQPLPLERDCSAQTTSCHILGWGKTADGDFPDTIQCAYIHLVSREECEHAYPGQITQNMLCAGDEKYGKDSCQGDSGGPLVCGDHLRGLVSWGNIPCGSKEKPGVYTNVCRYTNWIQKTIQAK | posex_set/posex_self_docking_set/7QI0_C9I/7QI0_C9I_protein.pdb | posex_set/posex_self_docking_set/7QI0_C9I/7QI0_C9I_ligand_start_conf.sdf |
8Q2R_ITJ | CNc1nc(Cl)nc2c(C)n[nH]c12 | GTSKLKYVLQDARFFLIKSNNHENVSLAKAKGVWSTLPVNEKKLNLAFRSARSVILIFSVRESGKFQGFARLSSESHHGGSPIHWVLPAGMSAKMLGGVFKIDWICRRELPFTKSAHLTNPWNEHKPVKIGRDGQEIELECGTQLCLLFPPDESIDLYQVIHKMRH | posex_set/posex_self_docking_set/8Q2R_ITJ/8Q2R_ITJ_protein.pdb | posex_set/posex_self_docking_set/8Q2R_ITJ/8Q2R_ITJ_ligand_start_conf.sdf |
9DUB_A1BB7 | c1cc(-c2ccnnc2)ccn1 | TVFRQENVDDYYDTGEELGSGQFAVVKKCREKSTGLQYAAKFIKKRRTKSSRRGVSREDIEREVSILKEIQHPNVITLHEVYENKTDVILILELVAGGELFDFLAEKESLTEEEATEFLKQILNGVYYLHSLQIAHFDLKPENIMLLDRNVPKPRIKIIDFGLAHKIDFGNEFKNIFGTPEFVAPEIVNYEPLGLEADMWSIGVITYILLSGASPFLGDTKQETLANVSAVNYEFEDEYFSNTSALAKDFIRRLLVKDPKKRMTIQDSLQHPWIKPKDTQQALSSAWSHPQFEK | posex_set/posex_self_docking_set/9DUB_A1BB7/9DUB_A1BB7_protein.pdb | posex_set/posex_self_docking_set/9DUB_A1BB7/9DUB_A1BB7_ligand_start_conf.sdf |
8A08_GSH | N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O | MADVKLHGSWVSPFNYRVIWALKLKGVEFEHIVEDLTNKSELLLKYNPVYKKIPVLVHGGKPIAESLVILEYIEETWPENPLLPTDPYERAMARFWIQYGATKTAAFGALFRASGEELEKAAKEVVEVLRVLEEQGLGDKKFFGGDSINLVDISFGLFTCWLEAIEEAAGVKVLEPSTLPRLHAWAQNFIEVPLIKENIPDYDKLLLHMKGVREKMMNK | posex_set/posex_self_docking_set/8A08_GSH/8A08_GSH_protein.pdb | posex_set/posex_self_docking_set/8A08_GSH/8A08_GSH_ligand_start_conf.sdf |
8IDH_OWO | Cc1nn(C)c(C)c1-c1cccc(-c2ccnc3nc[nH]c23)c1F | KVSEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKMPDE | posex_set/posex_self_docking_set/8IDH_OWO/8IDH_OWO_protein.pdb | posex_set/posex_self_docking_set/8IDH_OWO/8IDH_OWO_ligand_start_conf.sdf |
7HKD_8BT | CS(=O)(=O)NC1CCCC1 | GPGIESETPNLDIIGKRIEKIKQEHETSWHYDQDHPYKTWAYHGSYETKQTGSASSMVNGVVRLLTKPWDIIPMVTQMAMTDTTPFGQQRVFKEKVDTRTQEPKEGTKKLMKITAEWLWKELGKKKTPRMCTREEFTRKVRSNAALGAIFTDENKWKSAREAVEDSGFWELVDKERNLHLEGKCETCVYNMMGKREKKLGEFGKAKGSRAIWYMWLGARFLEFEALGFLNEDHWFSRENSLSGVEGEGLHKLGYILRDVSKKEGGAMYADDTAGWDTRITLEDLKNEEMVTNHMEGEHKKLAEAIFKLTYQNKVVRVQRPTPRGTVMDIISRRDQRGSGQVVTYGLNTFTNMEAQLIRQMEGEGVFKSIQHLTVTEEIAVKNWLVRVGRERLSRMAISGDDCVVKPLDDRFASALTALNDMGKVRKDIQQWEPSRGWNDWTQVPFCSHHFHELIMKDGRVLVVPCRNQDELIGRARISQGAGWSLRETACLGKSYAQMWSLMYFHRRDLRLAANAICSAVPSHWVPTSRTTWSIHATHEWMTTEDMLTVWNRVWIQENPWMEDKTPVESWEEIPYLGKREDQWCGSLIGLTSRATWAKNIQTAINQVRSLIGNEEYTDYMPSMKRFRREEEEAGVLW | posex_set/posex_self_docking_set/7HKD_8BT/7HKD_8BT_protein.pdb | posex_set/posex_self_docking_set/7HKD_8BT/7HKD_8BT_ligand_start_conf.sdf |
7OP9_06K | Clc1nc(Cl)c2[nH]cnc2n1 | MTPHINAKIGDFYPQCLLCGDPLRVSYIAKKFLQDAKEITNVRNMLGFSGKYKGRGISLMGHGMGIASCTIYVTELIKTYQVKELLRIGTCGAISPKVGLKDIIMATGASTDSKTNRVRFLNHDLSATPDFELSLRAYQTAKRLGIDLKVGNVFSSDFFYSFETHAFDLMAKYNHLAIEMEAAGLYATAMELNAKALCLCSVSDHLITKEALSPKERVESFDNMIILALEMMS | posex_set/posex_self_docking_set/7OP9_06K/7OP9_06K_protein.pdb | posex_set/posex_self_docking_set/7OP9_06K/7OP9_06K_ligand_start_conf.sdf |
8A46_L5F | Cc1ccc2cc1[C@@H](C)N1Cc3cc(ccc3OS1(=O)=O)OCCOCCn1nnc3c(C)c(ccc31)[C@H]2CC(=O)O | GSHMGPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC | posex_set/posex_self_docking_set/8A46_L5F/8A46_L5F_protein.pdb | posex_set/posex_self_docking_set/8A46_L5F/8A46_L5F_ligand_start_conf.sdf |
7T93_LMR | O=C(O)C[C@H](O)C(=O)O | MAHHHHHHMGTLEAQTQGPGSMAHSAHDDADNDTEYRIEHDTMGEVRVPAKALWRAQTQRAVENFPISGRGLERAQMRALGLLKGACAQVNMDLGLLAPEKAQAIIAAAAEIADGQHDDQFPIDVFQTGSGTSSNMNTNEVIASIAGANGVAVHPNDDVNMSQSSNDTFPTTTHIAATEAAVSHLIPALEILQDALATKALEWQSVVKSGRTHLMDAVPVTLGQEFSGYARQIEAGIERVRATLPRLGELAIGGTAVGTGLNAPEGFGVKVVSVLVSQTGLPQLRTAANSFEAQAARDGLVEASGALRIIAVSLTKIANDIRWMGSGPLTGLAEIQLPDLQPGSSIMPGKVNPVLPEAVTQVAAQVIGNDAAVAWGGANGAFELNVYIPMMARNILESFTLLTNVSKLFAQRCIAGLTANAEHLRELAESSPSIVTPLNSAIGYEEAAAVAKQALKERKTIRQTVIDRGLIGNKLSLEELDRRLDVLAMAKVEATD | posex_set/posex_self_docking_set/7T93_LMR/7T93_LMR_protein.pdb | posex_set/posex_self_docking_set/7T93_LMR/7T93_LMR_ligand_start_conf.sdf |
9B1U_PQQ | O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2 | AGETFRLGVLPFGTASWEAAVIKARGFDTANGFTLDIVKLAGNDAARIAFLGGQVDAIVGDLIFAARLGNEGRGVRFSPYSTTEGALMVPAGSPITDLKGLAGKRLGVAGGALDKNWILLRAQARETAGLELENVAQIAYGAPPLLAQKLETGELDAALLYWQFAARLEAKGFKRLISADDVMRAFGAKGAVSLIGYLYEGHTVADRGEVVRGFARASAAAKDALANEPALWETVRPLMAAEDDATFATLKRDFLAGIPRRPIAAERADGERIYAALDRLAGAQLLGVGKSLPPDLYLDASGNGHHHHHH | posex_set/posex_self_docking_set/9B1U_PQQ/9B1U_PQQ_protein.pdb | posex_set/posex_self_docking_set/9B1U_PQQ/9B1U_PQQ_ligand_start_conf.sdf |
8Q0T_IJJ | COc1ccc(CCNC(=O)c2nc(-c3ccc(OC)c(OC)c3)no2)cc1OC | SNAQIDGFVRTLRARPEAGGKVPVFVFHPAGGSTVVYEPLLGRLPADTPMYGFERVEGSIEERAQQYVPKLIEMQGDGPYVLVGWSLGGVLAYACAIGLRRLGKDVRFVGLIDAVRAGEEIPQTKEEIRKRWDRYAAFAEKTFNVTIPAIPYEQLEELDDEGQVRFVLDAVSQSGVQIPAGIIEHQRTSYLDNRAIDTAQIQPYDGHVTLYMADRYHDDAIMFEPRYAVRQPDGGWGEYVSDLEVVPIGGEHIQAIDEPIIAKVGEHMSRALGQIEADRTSEVGKQ | posex_set/posex_self_docking_set/8Q0T_IJJ/8Q0T_IJJ_protein.pdb | posex_set/posex_self_docking_set/8Q0T_IJJ/8Q0T_IJJ_ligand_start_conf.sdf |
8EWZ_X0I | O=C(NC1CCCC1)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 | MEPKIHYRKDYKPSGFIINQVTLNINIHDQETIVRSVLDMDISKHNVGEDLVFDGVGLKINEISINNKKLVEGEEYTYDNEFLTIFSKFVPKSKFAFSSEVIIHPETNYALTGLYKSKNIIVSQCEATGFRRITFFIDRPDMMAKYDVTVTADKEKYPVLLSNGDKVNEFEIPGGRHGARFNDPPLKPCYLFAVVAGDLKHLSATYITKYTKKKVELYVFSEEKYVSKLQWALECLKKSMAFDEDYFGLEYDLSRLNLVAVSDFNVGAMENKGLNIFNANSLLASKKNSIDFSYARILTVVGHEYFHQYTGNRVTLRDWFQLTLKEGLTVHRENLFSEEMTKTVTTRLSHVDLLRSVQFLEDSSPLSHPIRPESYVSMENFYTTTVYDKGSEVMRMYLTILGEEYYKKGFDIYIKKNDGNTATCEDFNYAMEQAYKMKKADNSANLNQYLLWFSQSGTPHVSFKYNYDAEKKQYSIHVNQYTKPDENQKEKKPLFIPISVGLINPENGKEMISQTTLELTKESDTFVFNNIAVKPIPSLFRGFSAPVYIEDQLTDEERILLLKYDSDAFVRYNSCTNIYMKQILMNYNEFLKAKNEKLESFQLTPVNAQFIDAIKYLLEDPHADAGFKSYIVSLPQDRYIINFVSNLDTDVLADTKEYIYKQIGDKLNDVYYKMFKSLEAKADDLTYFNDESHVDFDQMNMRTLRNTLLSLLSKAQYPNILNEIIEHSKSPYPSNWLTSLSVSAYFDKYFELYDKTYKLSKDDELLLQEWLKTVSRSDRKDIYEILKKLENEVLKDSKNPNDIRAVYLPFTNNLRRFHDISGKGYKLIAEVITKTDKFNPMVATQLCEPFKLWNKLDTKRQELMLNEMNTMLQEPQISNNLKEYLLRLTNKLHHHHHH | posex_set/posex_self_docking_set/8EWZ_X0I/8EWZ_X0I_protein.pdb | posex_set/posex_self_docking_set/8EWZ_X0I/8EWZ_X0I_ligand_start_conf.sdf |
7OYJ_3DI | Nc1cccc(-c2ccn[nH]2)c1 | MAWQARGLGTARLQLVEFSAFVEPPDAVDSYQRHLFVHISQHCPSPGAPPLESVDVRQIYDKFPEKKGGLRELYDRGPPHAFFLVKFWADLNWGPSGEEAGAGGSISSGGFYGVSSQYESLEHMTLTCSSKVCSFGKQVVEKVETERAQLEDGRFVYRLLRSPMCEYLVNFLHKLRQLPERYMMNSVLENFTILQVVTNRDTQELLLCTAYVFEVSTSERGAQHHIYRLVRDVEHHHHHH | posex_set/posex_self_docking_set/7OYJ_3DI/7OYJ_3DI_protein.pdb | posex_set/posex_self_docking_set/7OYJ_3DI/7OYJ_3DI_ligand_start_conf.sdf |
7WUY_76N | C[C@@H]1C=C[C@@H]2CCCC[C@@H]2[C@H]1C(=O)c1c(O)c([C@]2(O)CC[C@H](O)[C@@H]3O[C@@H]32)c[nH]c1=O | MASDASVADSLDTLAAKLIEKAKDLRAGNSTTPQQHEALVGTLKQVQDAVYLPRDDLAAMQMGFVTAAAIRLLLHWKVFEKIPDTGSIRYEELATQVGGDVVIITRICWLLVATGFLVQEGSDRVAHTARTRPFAGVNPLRAWWLMGYDEYVPVLLAMPRYYDTYGIKEPTGRLHTIKAFTEGSPELTVGEIMSRHPERTANMLISMSAMASQYPHTGFYDFSWVAPKAAESATRPLIVDIGGAKGWTLQAICKETPEIPISRCVLQDLSGVIQMVQTVGDEDIRSAQLMAIDFHKEQPVQGALVYMIRRILRDFGDDECVSILQHVVAAMAPDSKLLIADTVTGNPPSWFPAMLDFFLSTIGGKERTEEEFRKITARAGLRITGIHYSDKAEFAMIVCEKAEHHHHHH | posex_set/posex_self_docking_set/7WUY_76N/7WUY_76N_protein.pdb | posex_set/posex_self_docking_set/7WUY_76N/7WUY_76N_ligand_start_conf.sdf |
7OME_VK8 | O=c1n(Cc2ccc(O)cc2)nc2c(Cc3ccccc3)nc(-c3ccc(O)cc3)cn12 | MVSASQRTTSTATGDEWWAKCKQVDVLDSEMSYYDSDPGKHKNTVIFLHGNPTSSYLWRNVIPHVEPLARCLAPDLIGMGKSGKLPNHSYRFVDHYRYLSAWFDSVNLPEKVTIVCHDWGSGLGFHWCNEHRDRVKGIVHMESVVDVIESWDEWPDIEEDIALIKSEAGEEMVLKKNFFIERLLPSSIMRKLSEEEMDAYREPFVEPGESRRPTLTWPREIPLVKGGKPDVIEIVKSYNKWLSTSKDIPKLFINADPGFFSNAIKKVTKNWPNQKTVTVKGLHFLQEDSPEEIGEAIADFLNELTKHHHHHH | posex_set/posex_self_docking_set/7OME_VK8/7OME_VK8_protein.pdb | posex_set/posex_self_docking_set/7OME_VK8/7OME_VK8_ligand_start_conf.sdf |
7FE1_5II | CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1C | MNIQAIDTRHGTANQHSFSNGNCLPYTGVPFGMNFYAPQTTDQKGSWWFHPEDRTFQGYRVTHQPSPWMGDFSHLLMTPVSGSLSELSLFHAQSSYRPEESLFSPVEINLTQLRYQITSQLIPSMYGGILTIDYQQKDNHLLLTLPGRYQVKQLDDHQVAVKVINYSGCEDPDFSFYFVLHFEQPLTKWFAPSSGEDGKILLSFGNIAQQVVHFSSSFISEKQAQLNLAREISLRSTEMLQQGIADWHNYFDRLKVTHENPEHTKTFYHTLYRTFLFPQTFYELDENQQPIHYDTFSQTVRPGVLYTNNGFWDTYKTVYPLFSLIAQEKYEEMLEGFLNSYNETGFLPKWLSPDERGLMPGTLIDAVIADAAVKKIRPDLMPQFLEAMKKGATQQSERENYGRQGTLDYLKYGYVPSTYHESVNHTLDYAYSDFCISQVAKTLNDSETATFYRQQALNYQQLFNPETGFMQAKDTEGNFRPDFLDIRWGKDYAEGSAWQSSFAVYQDFAGLIKLYGSELAFEKKLIQLCNQAPNFNVEGYGFEIHEMSEMAAIDFGQLAISNQPSFHYPFLFSYIGKPEMAQPLLKQLMQTFDASPTGYPGDEDNGSMSAWYIFNSLGFYPVTPGAGEYVIGMPLVQTAEVKLSNGKQLTIQTSPNKVQQQFIHEIQLNQEKHTAPYFTHQELLNGGTLDYQLGIVPNPQTTAERPFSLSTEKLEHHHHHH | posex_set/posex_self_docking_set/7FE1_5II/7FE1_5II_protein.pdb | posex_set/posex_self_docking_set/7FE1_5II/7FE1_5II_ligand_start_conf.sdf |
8I7S_6CI | COc1ccc(O)cc1-c1c[nH]c2ncc(-c3cncc(C(=O)N(C)C)c3)cc12 | SPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQES | posex_set/posex_self_docking_set/8I7S_6CI/8I7S_6CI_protein.pdb | posex_set/posex_self_docking_set/8I7S_6CI/8I7S_6CI_ligand_start_conf.sdf |
7UAT_PLP | Cc1ncc(COP(=O)(O)O)c(C=O)c1O | MNDIAHNLAQVRDKISAAATRCGRSPEEITLLAVSATKPASAIAEAIDAGQRQFGENYVQEGVDKIRHFQELGVTGLEWHFIGPLQSNKSRLVAEHFDWCHTIDRLRIATRLNDQRPAELPPLNVLIQINISDENSKSGIQLAELDELAAAVAELPRLRLRGLMAIPAPESEYVRQFEVARQMAVAFAGLKTRYPHIDTLSLGMSDDMEAAIAAGSTMVRIGTAIFGARDYSKK | posex_set/posex_self_docking_set/7UAT_PLP/7UAT_PLP_protein.pdb | posex_set/posex_self_docking_set/7UAT_PLP/7UAT_PLP_ligand_start_conf.sdf |
7XEF_D0I | OC[C@@]1(c2ccccc2)CCN(Cc2ccccc2)C1 | MHHHHHHTSKIEQPRWASKDSAAGAASTPDEKIVLEFMDALTSNDAAKLIEYFAEDTMFQAMPLPPAYGRDAVEQTLAGLFTVMSIDAVETFHIGSSNGLVYTERVDVLRALPTGKSYNLSILGVFQLTEGKITGWRDYFDLREFEEAVDLPLRG | posex_set/posex_self_docking_set/7XEF_D0I/7XEF_D0I_protein.pdb | posex_set/posex_self_docking_set/7XEF_D0I/7XEF_D0I_ligand_start_conf.sdf |
8RCW_YQF | O=C(CCC(F)(F)F)N1CCC(c2ccc(F)cc2)CC1 | ELGSLIRATNLWGYTDLMRELGADPLPFLRRFDIPPGIEHQEDAFMSLAGFVRMLEASAAELDCPDFGLRLARWQGLGILGPVAVIARNAATLFGGLEAIGRYLYVHSPALTLTVSSTTARSNVRFGYEVTEPGIPYPLQGYELSMANAARMIRLLGGPQARARVFSFRHAQLGTDAAYREALGCTVRFGRTWCGFEVDHRLAGRPIDHADPETKRIATKYLESQYLPS | posex_set/posex_self_docking_set/8RCW_YQF/8RCW_YQF_protein.pdb | posex_set/posex_self_docking_set/8RCW_YQF/8RCW_YQF_ligand_start_conf.sdf |
8WNJ_GV6 | CC[C@H](C)[C@H](N)C(=O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | MEEYKDTLNLNTTTFSMKGNLSVNEPKTYAKWQEQQAFKRMQARKDNHGDFTLHDGPPYANGHLHLGHALNKILKDIVVKREYFKGKKIYYTPGWDCHGLPIEQQILERLEKEKTSLENPTLFREKCRDHAKKFLEIQKNEFLQLGVLGDFEDPYKTMDFKFEASIYRALVEVAKKGLLKERHKPIYWSYACESALAEAEVEYKMKKSPSIFVAFGLKKESLEKLKVKKASLVIWTTTPWTLYANVAIALKKDAVYALTQKGYLVAKALHEKLAALGVVDNEITHEFNSNDLEYLVATNPLNQRDSLVALGEHVGLEDGTGAVHTAPGHGEEDYYLGLRYNLEVLMSVDEKGCYDEGIIHNQLLDESYLGEHVFKAQKRIIEQLGDSLLLEQEIEHSYPHCWRTHKPVIYRATTQWFILMDEPFIQNDGSQKTLREVALDAIEKVEFVPSSGKNRLKTMIENRPDWCLSRQRKWGVPLAFFIDKRTNKPCFESEVLEHVANLFEKKGCDVWWEYSVKDLLPPSYQEDAKHYEKIMHILDVWFDSGSTFKAVLEDYHGEKGQSPSDVILEGSDQHRGWFQSSLLIGCVLNNQAPFKKVITHGFIVDEKGEKMSKSKGNVVSLDKLLKTHGSDVVRLWVAFNDYQNDLRVSQTFFTQTEQHYKKFRNTLKFLLANFSDMDLKNLERPHNFSPLDHFMLETLETISAGVNSAFEEHDFVKGLNILMAFVTNELSGIYLDACKDSLYCDSKNNEKRQAIQMVLLATASKLCYFLAPILTHTIEEVLEHSQALRIFLQAKDVFDLKDISVSEKLHLKEFKKPENFEAVLALRSAFNEELDRLKKEGVIKNSLECAIEVKEKALDENLVEELLMVSFVGIAKEKLSETPAFTLFKAPFYKCPRCWRFKSELENTPCKRCEQVLKER | posex_set/posex_self_docking_set/8WNJ_GV6/8WNJ_GV6_protein.pdb | posex_set/posex_self_docking_set/8WNJ_GV6/8WNJ_GV6_ligand_start_conf.sdf |
7Z2S_IHS | O=S(=O)(O)O[C@H]1[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O | GPQSEPELKLESVVIVSRHGVRAPTKATQLMQDVTPDAWPTWPVKLGWLTPRGGELIAYLGHYQRQRLVADGLLAKKGCPQSGQVAIIADVDERTRKTGEAFAAGLAPDCAITVHTQADTSSPDPLFNPLKTGVCQLDNANVTDAILSRAGGSIADFTGHRQTAFRELERVLNFPQSNLCLKREKQDESCSLTQALPSELKVSADNVSLTGAVSLASMLTEIFLLQQAQGMPEPGWGRITDSHQWNTLLSLHNAQFYLLQRTPEVARSRATPLLDLIKTALTPHPPQKQAYGVTLPTSVLFIAGHDTNLANLGGALELNWTLPGQPDNTPPGGELVFERWRRLSDNSQWIQVSLVFQTLQQMRDKTPLSLNTPPGEVKLTLAGCEERNAQGMCSLAGFTQIVNEARIPACSL | posex_set/posex_self_docking_set/7Z2S_IHS/7Z2S_IHS_protein.pdb | posex_set/posex_self_docking_set/7Z2S_IHS/7Z2S_IHS_ligand_start_conf.sdf |
8QK2_VTF | Cc1cc(C#N)nc(N2CCN(S(=O)(=O)c3ccc(NC(=O)c4ccccc4N(C)S(C)(=O)=O)cc3)CC2)n1 | MATLFIADLHLQTEEPEITAGFLRFLQGEARQADALYILGDLFEAWIGDDDPNPLHQQIASAIKAVVDAGVPCYFIHGNRDFLVGQRFARQSGMILLAEEERLDLYGREVLIMHGDTLCTDDQGYLAFRAKVHTPWIQRLFLALPLFIRHRIAARMRADSKAANSSKSMEIMDVNPQAVVDAMERHHVQWLIHGHTHRPAVHELQANGQPAWRVVLGAWHSEGSMVKVTPDDVELIHFPFHHHHHH | posex_set/posex_self_docking_set/8QK2_VTF/8QK2_VTF_protein.pdb | posex_set/posex_self_docking_set/8QK2_VTF/8QK2_VTF_ligand_start_conf.sdf |
8J2X_BLA | C=CC1=C(C)/C(=C/c2[nH]c(/C=C3\N=C(/C=C4\NC(=O)C(C)=C4C=C)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O | VDILAAGREELMAALAEGDEHAAVDLAMRLLDGGVPADVVLLELVADAQVEIGVLWQANRWSVAQEHAATAISERVIAAVGDRAAAAPTRGHVVVACLDGEWHALPARIVAEVLRGRGWRVTFLGASVPAAHLVPYLEEHGPDAVALSCTLPRGLPRADQVVAACRATGTPVLVGGLGFGPDGRWARVLGAGTWAPTARAAADLLDRPEWPRTALPAPPRPADPEYAALRARRAELVDAGLAALHEWFPPLRDYDARRLDATLDDLGDIVDHLAASVYVDDPELFGEFVTWTAEVLAARGVSPASVEVALEAIARVLDDHPRTRHHLDHGRRALAAHLEHH | posex_set/posex_self_docking_set/8J2X_BLA/8J2X_BLA_protein.pdb | posex_set/posex_self_docking_set/8J2X_BLA/8J2X_BLA_ligand_start_conf.sdf |
6ZAK_ACV | CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O | MGSVSKANVPKIDVSPLFGDDQAAKMRVAQQIDAASRDTGFFYAVNHGINVQRLSQKTKEFHMSITPEEKWDLAIRAYNKEHQDQVRAGYYLSIPGKKAVESFCYLNPNFTPDHPRIQAKTPTHEVNVWPDETKHPGFQDFAEQYYWDVFGLSSALLKGYALALGKEENFFARHFKPDDTLASVVLIRYPYLDPYPEAAIKTAADGTKLSFEWHEDVSLITVLYQSNVQNLQVETAAGYQDIEADDTGYLINCGSYMAHLTNNYYKAPIHRVKWVNAERQSLPFFVNLGYDSVIDPFDPREPNGKSDREPLSYGDYLQNGLVSLINKNGQT | posex_set/posex_self_docking_set/6ZAK_ACV/6ZAK_ACV_protein.pdb | posex_set/posex_self_docking_set/6ZAK_ACV/6ZAK_ACV_ligand_start_conf.sdf |
8A8I_L9I | CCOC(=O)/C(=N\O)C(C)=O | MSALFEPYTLKDVTLRNRIAIPPMCQYMAEDGLINDWHQVHYASMARGGAGLLVVEATAVAPEGRITPGCAGIWSDAHAQAFVPVVQAIKAAGSVPGIQIAHAGRKASANRPWEGDDHIGADDARGWETIAPSAIAFGAHLPNVPRAMTLDDIARVKQDFVDAARRARDAGFEWIELHFAHGYLGQSFFSEHSNKRTDAYGGSFDNRSRFLLETLAAVREVWPENLPLTARFGVLEYDGRDEQTLEESIELARRFKAGGLDLLSVSVGFTIPETNIPWGPAFMGPIAERVRREAKLPVTSAWGFGTPQLAEAALQANQLDLVSVGRAHLADPHWAYFAAKELGVEKASWTLPAPYAHWLERYRRPHHHHHH | posex_set/posex_self_docking_set/8A8I_L9I/8A8I_L9I_protein.pdb | posex_set/posex_self_docking_set/8A8I_L9I/8A8I_L9I_ligand_start_conf.sdf |
7RGX_57I | CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccccc1[N+](=O)[O-] | MLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI | posex_set/posex_self_docking_set/7RGX_57I/7RGX_57I_protein.pdb | posex_set/posex_self_docking_set/7RGX_57I/7RGX_57I_ligand_start_conf.sdf |
7NQM_UMZ | c1ccc2c(CCc3ccncn3)c[nH]c2c1 | MTATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHAQIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW | posex_set/posex_self_docking_set/7NQM_UMZ/7NQM_UMZ_protein.pdb | posex_set/posex_self_docking_set/7NQM_UMZ/7NQM_UMZ_ligand_start_conf.sdf |
7WDH_IC6 | O=C(CCCCCn1ccnc1)N[C@@H](Cc1ccccc1)C(=O)O | GMTIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLATSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPLLEHHHHHH | posex_set/posex_self_docking_set/7WDH_IC6/7WDH_IC6_protein.pdb | posex_set/posex_self_docking_set/7WDH_IC6/7WDH_IC6_ligand_start_conf.sdf |
8KD0_GAL | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | MGSSHHHHHHSSGLVPRGSHMAPKAEVLHWWTGGGEAKALKVLQDEFAAQNGVWLDMPVSGGGGDAAMQTLKARIVANDAPAAAQIKGPTIQEYDEEGVVAPYNIDAVAKKEGWDNLLSKQVASHMKCDDGKAYCAAPVNIHRIDWIWANKKVLDSNGIKMPSTWAEFNAAADKLQANGIIPLAHGSQPWQDATVFEAVALGVGGNDFYRKAFVDLDAATLGGSTMTKVFDQMRKLKGYTDAGSPGRDWNVATGMVMEGKAAFQIMGDWAKGEFAANNMAPGKDYICAPTPSNNGYLYNVDSFIFYKVKGKDKVEGQKLLASLMMGKNFQKVFNIYKGSIPARLDVSMDEFDMCAKKSNADLKTAGSKGGLLPSFAHGMALRLAQKGAIQDVVTEHFNSNMSSSDAAKKLAAAVKASL | posex_set/posex_self_docking_set/8KD0_GAL/8KD0_GAL_protein.pdb | posex_set/posex_self_docking_set/8KD0_GAL/8KD0_GAL_ligand_start_conf.sdf |
8ABW_LHX | COc1cc([C@H](O)[C@@H](CO)c2ccc(O)c(OC)c2)ccc1O | MGSSHHHHHHSSGLVPRGSHMMADVETRLAELEKKVQQLEDVNAIRRLQWAYGYYIDYNRPEEVAGLFAKDGVVVFLSGEYVGYEGVMRLYGTWFQNRFTGGRRGPVHGLLLDHFQLQDIITVAEDGQTAKGRFRGILAGGWHDEVLHEKPDEVPQQFWESGLYENDYVKEDGVWKIKRLDYMMQWQGDYETGWAHTVAHLQPALVCYPENPDGPDRILPQKDVRQTWPHRYEVPMSFAHPVLGKAFMVENFTPMMMKKEKPA | posex_set/posex_self_docking_set/8ABW_LHX/8ABW_LHX_protein.pdb | posex_set/posex_self_docking_set/8ABW_LHX/8ABW_LHX_ligand_start_conf.sdf |
7A9H_TPP | Cc1ncc(C[n+]2csc(CCO[P@](=O)(O)OP(=O)(O)O)c2C)c(N)n1 | MKHHHHHHPMSDYDIPTTENLYFQGAMGMLQQIRGPADLQHLSQAQLRELAAEIREFLIHKVAATGGHLGPNLGVVELTLALHRVFDSPHDPIIFDTGHQAYVHKMLTGRSQDFATLRKKGGLSGYPSRAESEHDWVESSHASAALSYADGLAKAFELTGHRNRHVVAVVGDGALTGGMCWEALNNIAASRRPVIIVVNDNGRSYAPTIGGVADHLAGGGGGGGPQLLFTDLGLKYVGPVDGHDERAVEVALRSARRFGAPVIVHVVTRKGMGYPPAEADQAEQMHSTVPIDPATGQATKVAGPGWTATFSDALIGYAQKRRDIVAITAAMPGPTGLTAFGQRFPDRLFDVGIAEQHAMTSAAGLAMGGLHPVVAIYSTFLNRAFDQIMMDVALHKLPVTMVLDRAGITGSDGASHNGMWDLSMLGIVPGIRVAAPRDATRLREELGEALDVDDGPTALRFPKGDVGEDISALERRGGVDVLAAPADGLNHDVLLVAIGAFAPMALAVAKRLHNQGIGVTVIDPRWVLPVSDGVRELAVQHKLLVTLEDNGVNGGAGSAVSAALRRAEIDVPCRDVGLPQEFYEHASRSEVLADLGLTDQDVARRITGWVAALGTGVCASDAIPEHLD | posex_set/posex_self_docking_set/7A9H_TPP/7A9H_TPP_protein.pdb | posex_set/posex_self_docking_set/7A9H_TPP/7A9H_TPP_ligand_start_conf.sdf |
8OO2_AV8 | Cc1ccc2c(C)c3c(c(O)c2c1O)C(=O)[C@@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N)[C@H]1C3 | GAMAVRLSPETFARAALKLLNKSGLEGVSLRKLGDELGVQGPALYAHFKNKQELLDLMAEIMLDEALAPLDAMTEVADWHWWLAERARTIRRTLLSYRDGALLHAGSRPTADGAEAIPALLRPLREAGFSDKEALTVIITIGRYTLGCVIDEQRPGEPAPQPGPGADDTFEFGLQALLAGLRARLPERVPDSAG | posex_set/posex_self_docking_set/8OO2_AV8/8OO2_AV8_protein.pdb | posex_set/posex_self_docking_set/8OO2_AV8/8OO2_AV8_ligand_start_conf.sdf |
8X74_92L | CS(=O)(=O)c1ccc(C(O)=C2C(=O)CCCC2=O)c([N+](=O)[O-])c1 | MADESWRVPTPVQELAAGVVEPPTQFVLQEQDRPGSGTLLFATDMPEPIPVVDLSRLAAADEASKLRSALETWGLFLVTKHGIEASLMDDVMAASRDFFYQPLEAKQEYSNLIGGKRFQMEGYGNDMVKSKDQILDWQDRLQLRVEPQDERNLAYWPKHPDSFRDLLEKYASKTKIVRNKVLRAMGKTLELGEDYFISQIGDRASAIARFNYYPPCPRPDLVFGIKPHSDGGAVTILLVDKDVGGLQVQKDGVWYTVPSMPHTLLVNLGDSMEIMNNGIFKSPVHRVVTNAEKERLSLAMFYGVEGQRVLEPALGLLGEERPARYRKIMASDYIIGLRQGIAEGQRFIETLKI | posex_set/posex_self_docking_set/8X74_92L/8X74_92L_protein.pdb | posex_set/posex_self_docking_set/8X74_92L/8X74_92L_ligand_start_conf.sdf |
7PCG_9TY | O=C(O)C1(C(=O)O)CC1 | GSHMASNDLIYQDEHASLQPLEGRTVAVIGYGIQGRAFAANLRDSGVAVRVGNIDDRYFELARAEGHRVTNIAEAVAHADIVLLLIPDEAHGAVFDVDIAPNLRDGALLCVAHGHSLVQGDVRPLPGRDLAMLAPRMYGDPIRRYYLAGQGAPAYFDIVADHTGRARDRVLAIARAVGFTRAGVMALGYRQETFLDLFQEQFLAPALVDLVETGFQVLVERGFNPKAALLEVYGSGEMGKMMLDGADIGLDEVVALQGSPTCQVGYHRWRGRTLPTAVRELAARVLDQIEGGDFSAYLKEQASNDYASLDDARRAALKRPLNVAHAQVRAAFRFPTEAAGGLYQAAQAPADVEPEAAR | posex_set/posex_self_docking_set/7PCG_9TY/7PCG_9TY_protein.pdb | posex_set/posex_self_docking_set/7PCG_9TY/7PCG_9TY_ligand_start_conf.sdf |
7ZOC_T8E | CC(=O)c1ccc(NC(=O)[C@H](C)S)cc1 | MGSSHHHHHHSSGENLYFQGGTLDKFKKEGKEKYCPKTYTFDDGKVIIKAGARVEEEKVKRLYWASKEVNSQFFRVYGIDKPLEEGNPDDILTMVIYNSPEEYKLNSVLYGYDTNNGGMYIEPEGTFFTYEREAQESTYTLEELFRHEYTHYLQGRYAVPGQWGRTKLYDNDRLTWYEEGGAELFAGSTRTSGILPRKSIVSNIHNTTRNNRYKLSDTVHSKYGASFEFYNYACMFMDYMYNKDMGILNKLNDLAKNNDVDGYDNYIRDLSSNHALNDKYQDHMQERIDNYENLTVPFVADDYLVRHAYKNPNEIYSEISEVAKLKDAKSEVKKSQYFSTFTLRGSYTGGVSKGKLEDQKAMNKFIDDSLKKLDTYSWSGYKTLTAYFTNYKVDSSNKVTYDVVFHGYLPNEG | posex_set/posex_self_docking_set/7ZOC_T8E/7ZOC_T8E_protein.pdb | posex_set/posex_self_docking_set/7ZOC_T8E/7ZOC_T8E_ligand_start_conf.sdf |
8AUB_O8I | CCOC(=O)/C(=N\O)C(=O)CC | HHHHHHMASSAQDGNNPLFSPYKMGKFNLSHRVVLAPMTRCRALNNIPQAALGEYYEQRATAGGFLITEGTMISPTSAGFPHVPGIFTKEQVREWKKIVDVVHAKGAVIFCQLWHVGRASHEVYQPAGAAPISSTEKPISNRWRILMPDGTHGIYPKPRAIGTYEISQVVEDYRRSALNAIEAGFDGIEIHGAHGYLIDQFLKDGINDRTDEYGGSLANRCKFITQVVQAVVSAIGADRVGVRVSPAIDHLDAMDSNPLSLGLAVVERLNKIQLHSGSKLAYLHVTQPRYVAYGQTEAGRLGSEEEEARLMRTLRNAYQGTFICSGGYTRELGIEAVAQGDADLVSYGRLFISNPDLVMRIKLNAPLNKYNRKTFYTQDPVVGYTDYPFLQGNGSNGPLSRL | posex_set/posex_self_docking_set/8AUB_O8I/8AUB_O8I_protein.pdb | posex_set/posex_self_docking_set/8AUB_O8I/8AUB_O8I_ligand_start_conf.sdf |
8XFI_6L0 | O=C1CCC(=O)N(O)C/C=C/CCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1 | SNTASKSLSPMPQIAGVTYYGDIPKQPKRVVSLASTYTGYLKKLDMNLVGVTSYDKKNPILAKTVKKAKQVAATDLEAITTLKPDLIVVGSTEENIKQLAEIAPVISIEYRKRDYLQVLSDFGRIFNKEGKAKKWLKDWKTKTAAYEKEVKAVTGDKATFTIMGLYEKDVYLFGKDWGRGGEIIHQAFHYDAPEKVKTEVFKQGYLSLSQEVLPDYIGDYVVIAAEDDKTGSALYESKLWQSIPAVKKHHVIKVNANVFYFTDPLSLEYQLETLREAILSSEN | posex_set/posex_self_docking_set/8XFI_6L0/8XFI_6L0_protein.pdb | posex_set/posex_self_docking_set/8XFI_6L0/8XFI_6L0_ligand_start_conf.sdf |
8GR9_OAA | O=C([O-])CC(=O)C(=O)O | MTVPYLNSNRNVASYLQSNSSQEKTLKERFSEIYPIHAQDVRQFVKEHGKTKISDVLLEQVYGGMRGIPGSVWEGSVLDPEDGIRFRGRTIADIQKDLPKAKGSSQPLPEALFWLLLTGEVPTQAQVENLSADLMSRSELPSHVVQLLDNLPKDLHPMAQFSIAVTALESESKFAKAYAQGISKQDYWSYTFEDSLDLLGKLPVIAAKIYRNVFKDGKMGEVDPNADYAKNLVNLIGSKDEDFVDLMRLYLTIHSDHEGGNVSAHTSHLVGSALSSPYLSLASGLNGLAGPLHGRANQEVLEWLFALKEEVNDDYSKDTIEKYLWDTLNSGRVIPGYGHAVLRKTDPRYMAQRKFAMDHFPDYELFKLVSSIYEVAPGVLTEHGKTKNPWPNVDAHSGVLLQYYGLKESSFYTVLFGVSRAFGILAQLITDRAIGASIERPKSYSTEKYKELVKNIESKL | posex_set/posex_self_docking_set/8GR9_OAA/8GR9_OAA_protein.pdb | posex_set/posex_self_docking_set/8GR9_OAA/8GR9_OAA_ligand_start_conf.sdf |
8IVG_DTT | O[C@@H](CS)[C@@H](O)CS | LHKPTQVMPCRAPKVGRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC | posex_set/posex_self_docking_set/8IVG_DTT/8IVG_DTT_protein.pdb | posex_set/posex_self_docking_set/8IVG_DTT/8IVG_DTT_ligand_start_conf.sdf |
7PPE_7YK | C[C@@H]1CC(=O)N(C2CCOCC2)N=C1c1ccc(NC(=O)N2Cc3ccncc3C2)cc1 | GMNPAAEAEFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKTENSKLRKVKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIELEAAHH | posex_set/posex_self_docking_set/7PPE_7YK/7PPE_7YK_protein.pdb | posex_set/posex_self_docking_set/7PPE_7YK/7PPE_7YK_ligand_start_conf.sdf |
7ZHN_VP7 | CC(C)(O)C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3 | MNMSGGGEQADILPANYVVKDRWKVLKKIGGGGFGEIYEAMDLLTRENVALKVESAQQPKQVLKMEVAVLKKLQGKDHVCRFIGCGRNEKFNYVVMQLQGRNLADLRRSQPRGTFTLSTTLRLGKQILESIEAIHSVGFLHRDIKPSNFAMGRLPSTYRKCYMLDFGLARQYTNTTGDVRPPRNVAGFRGTVRYASVNAHKNREMGRHDDLWSLFYMLVEFAVGQLPWRKIKDKEQVGMIKEKYEHRMLLKHMPSEFHLFLDHIASLDYFTKPDYQLIMSVFENSMKERGIAENEAFDWEKAGTDALLS | posex_set/posex_self_docking_set/7ZHN_VP7/7ZHN_VP7_protein.pdb | posex_set/posex_self_docking_set/7ZHN_VP7/7ZHN_VP7_ligand_start_conf.sdf |
8V6W_YHE | Cc1cc(C)cc(-c2onc3ccc(/C=C/C(=O)O)cc23)c1 | GSFTSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQGGSGGEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN | posex_set/posex_self_docking_set/8V6W_YHE/8V6W_YHE_protein.pdb | posex_set/posex_self_docking_set/8V6W_YHE/8V6W_YHE_ligand_start_conf.sdf |
7PRM_81I | O=C(c1ccco1)N1CCN([C@@H]2CC(=O)N(c3ccc(-c4ccc(F)cc4)cc3)C2)CC1 | MGSSHHHHHHSSGENLYFQGMPEESSPRRTPQSIPYQDLPHLVNADGQYLFCRYWAPTGTPKALIFVSHGAGEHSGRYEELARMLMGLDLLVFAHDHVGHGQSEGERMVVSDFHVFVRDVLQHVDSMQKDYPGLPVFLLGHSMGGAIAILTAAERPGHFAGMVLISPLVLANPESATTFKVLAAKVLNSVLPNLSSGPIDSSVLSRNKTEVDIYNSDPLICRAGLKVCFGIQLLNAVSRVERALPKLTVPFLLLQGSADRLCDSKGAYLLMELAKSQDKTLKIYEGAYHVLHKELPEVTNSVFHEINMWVSQRTATAGTASPP | posex_set/posex_self_docking_set/7PRM_81I/7PRM_81I_protein.pdb | posex_set/posex_self_docking_set/7PRM_81I/7PRM_81I_ligand_start_conf.sdf |
8DKQ_SJU | O=C(O)Cc1ccco1 | SRPQSTLRRAITAAYRRPETECLPPLVEAATQSKEIRDAAASTARKLIEALRGKHSGSGSSGSMMGEQFVTGETIREALKRSKELEEKGFSYSYDMLGEAATTAADAERYYRDYESAIHAIGKASAGRGIYEGPGISIKLSALHPRYSRAQAARVMGELLPRVKALALLAKNYDIGLNIDAEEADRLELSLDLLEVLCLDGDLSGWNGMGFVVQAYGKRCPFVLDFIIDLARRSGRRIMVRLVKGAYWDAEIKRAQLDGLADFPVFTRKIHTDVSYIACAAKLLAATDVVFPQFATHNAQTLAAIYHMAGKDFHVGKYEFQCLHGMGEPLYEEVVGRGKLDRPCRIYAPVGTHETLLAYLVRRLLENGANSSFVHRINDPKVSIDELIADPVEVVR | posex_set/posex_self_docking_set/8DKQ_SJU/8DKQ_SJU_protein.pdb | posex_set/posex_self_docking_set/8DKQ_SJU/8DKQ_SJU_ligand_start_conf.sdf |
7VTG_FJF | O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 | MREKDYVVIIGSANIDVAGYSHESLNYADANPGKIKFTPGGVGRNIAQNLALLGNKAWLLSAVGSDFYGQSLLTQTNQSGVYVDKCLIVPGENTSSYLSLLDNTGEMLVAINDMNISNAITAEYLAQHREFIQRAKVIVADCNISEEALAWILDNAANVPVFVDPVSAWKCVKVRDRLNQIHTLKPNRLEAETLSGIALSGRDDVAKVAAWFHQHGLNRLVLSMGGDGVYYSDIRGENGWSAPIKTNVINVTGAGDAMMAGLASCWVDGMPFAESVRFAQGCSSMALSCEYTNNPDLSIANVISLVENAECLN | posex_set/posex_self_docking_set/7VTG_FJF/7VTG_FJF_protein.pdb | posex_set/posex_self_docking_set/7VTG_FJF/7VTG_FJF_ligand_start_conf.sdf |
9CE4_A1AV4 | Cn1cc(-n2ncc3cc(Cl)c([C@H]4CC[N@H+](C5COC5)CC4)cc32)cn1 | PFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICILKMLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKK | posex_set/posex_self_docking_set/9CE4_A1AV4/9CE4_A1AV4_protein.pdb | posex_set/posex_self_docking_set/9CE4_A1AV4/9CE4_A1AV4_ligand_start_conf.sdf |
7QGP_DJ8 | Cc1cc(Cl)ccc1CNC(=O)Nc1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1 | SMRKSREYEHVRRDLDPNEVWEIVGELGDGAFGKVYKAKNKETGALAAAKVIETKSEEELEDYIVEIEILATCDHPYIVKLLGAYYHDGKLWIMIEFCPGGAVDAIMLELDRGLTEPQIQVVCRQMLEALNFLHSKRIIHRDLKAGNVLMTLEGDIRLADFGVSAKNLKTLQKRDSFIGTPYWMAPEVVMCETMKDTPYDYKADIWSLGITLIEMAQIEPPHHELNPMRVLLKIAKSDPPTLLTPSKWSVEFRDFLAIALDKNPETRPSAAQLLEHPFVSSITSNKALRELVAEAKAEVMEE | posex_set/posex_self_docking_set/7QGP_DJ8/7QGP_DJ8_protein.pdb | posex_set/posex_self_docking_set/7QGP_DJ8/7QGP_DJ8_ligand_start_conf.sdf |
7ZSQ_JTO | O=c1[nH]cnc2c(Sc3ccccc3OCP(=O)(O)O)c[nH]c12 | VADPRPDPDELARRAAQVIADRTGIGEHDVAVVLGSGWLPAVAALGSPTTVLPQAELPGFVPPTAAGHAGELLSVPIGAHRVLVLAGRIHAYEGHDLRYVVHPVRAARAAGAQIMVLTNAAGGLRADLQVGQPVLISDHLNLTARSPLVGGEFVDLTDAYSPRLRELARQSDPQLAEGVYAGLPGPHYETPAEIRMLQTLGADLVGMSTVHETIAARAAGAEVLGVSLVTNLAAGITGEPLSHAEVLAAGAASATRMGALLADVIARFR | posex_set/posex_self_docking_set/7ZSQ_JTO/7ZSQ_JTO_protein.pdb | posex_set/posex_self_docking_set/7ZSQ_JTO/7ZSQ_JTO_ligand_start_conf.sdf |
7Z5U_IFW | CC(=O)Nc1ccccc1OCc1cn(CCNC(=O)[C@@H](CC(C)C)C(=O)NO)nn1 | MGSSHHHHHHSSGENLYFQGGTDHDKFLDDAEKHYLPKTYTFDNGTFIIRAGDKVSEEKIKRLYWASREVKSQFHRVVGNDKALEVGNADDVLTMKIFNSPEEYKFNTNINGVSTDNGGLYIEPRGTFYTYERTPQQSIFSLEELFRHEYTHYLQARYLVDGLWGQGPFYEKNRLTWFDEGTAEFFAGSTRTSGVLPRKLILGYLAKDKVDHRYSLKKTLNSGYDDSDWMFYNYGFAVAHYLYEKDMPTFIKMNKAILNTDVKSYDEIIKKLSDDANKNTEYQNHIQELVDKYQGAGIPLVSDDYLKDHGYKKASEVYSEISKAASLTNTSVTAEKSQYFNTFTLRGTYTGETSKGEFKDWDEMSKKLDGTLESLAKNSWSGYKTLTAYFTNYRVTSDNKVQYDVVFHGVLTDNG | posex_set/posex_self_docking_set/7Z5U_IFW/7Z5U_IFW_protein.pdb | posex_set/posex_self_docking_set/7Z5U_IFW/7Z5U_IFW_ligand_start_conf.sdf |
9GIC_A1ILQ | N[C@H](CNC(=O)C1=[SH]CC(Cc2ccccc2)=C1)C(=O)O | MSTRLKIVTIHQEPFVYVKPTLSDGTCKEEFTVNGDPVKKVICTGPNDTSPGSPRHTVPQCCYGFCIDLLIKLARTMNFTYEVHLVADGKFGTQERVNNSNKKEWNGMMGELLSGQADMIVAPLTINNERAQYIEFSKPFKYQGLTILVKKGTRITGINDPRLRNPSDKFIYATVKQSSVDIYFRRQVELSTMYRHMEKHNYESAAEAIQAVRDNKLHAFIWDSAVLEFEASQKCDLVTTGELFFRSGFGIGMRKDSPWKQNVSLSILKSHENGFMEDLDKTWVRYQECDSR | posex_set/posex_self_docking_set/9GIC_A1ILQ/9GIC_A1ILQ_protein.pdb | posex_set/posex_self_docking_set/9GIC_A1ILQ/9GIC_A1ILQ_ligand_start_conf.sdf |
5SRH_TFA | O=C(O)C(F)(F)F | SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL | posex_set/posex_self_docking_set/5SRH_TFA/5SRH_TFA_protein.pdb | posex_set/posex_self_docking_set/5SRH_TFA/5SRH_TFA_ligand_start_conf.sdf |
8UOJ_X5I | O=C1COc2ccc(-c3cnc4ccccn34)nc2N1C[C@H]1CCCCCN1 | GAMGSDEQPHIGNYRLLKTLGKGNFAKVKRARHILTGREVAIKIIDKTQLNPTSLQKLFREVRIMKILNHPNIIKLFEVIETEKTLYLIMEYASKGEVYDYLVEHGRMKEKEARSKFRQIVSAVQYCHQKRIVHRDLKAENLLLDADMNIKIADFGFSNEFTVGGKLDTFCGSPPYAAPELFQGKKYDGPEVDVWSLGVILYTLVSGSLPFDGQNLKELRERVLRGKYRIPFYMSTDCENLLKRFLVLNPIKRGTLEQIMKDRWINAGHEEDELKPFVEPELDISDQKRIDIMVGMGYSQEEIQESLSKMKYDEITATYLLLGRKSSE | posex_set/posex_self_docking_set/8UOJ_X5I/8UOJ_X5I_protein.pdb | posex_set/posex_self_docking_set/8UOJ_X5I/8UOJ_X5I_ligand_start_conf.sdf |
8R3U_XTQ | CC(C)C[C@H](CN)n1ccc2c(-c3cccnc3)cccc2c1=O | GSEGSLEREAPAGALAAVLKHSSTLPPESTQVRGYDFNRGVNYRALLEAFGTTGFQATNFGRAVQQVNAMIEKKLEPLSQDEDQHADLTQSRRPLTSCTIFLGYTSNLISSGIRETIRYLVQHNMVDVLVTTAGGVEEDLIKCLAPTYLGEFSLRGKELRENGINRIGNLLVPNENYCKFEDWLMPILDQMVMEQNTEGVKWTPSKMIARLGKEINNPESVYYWAQKNHIPVFSPALTDGSLGDMIFFHSYKNPGLVLDIVEDLRLINTQAIFAKCTGMIILGGGVVKHHIANANLMRNGADYAVYINTAQEFDGSDSGARPDEAVSWGKIRVDAQPVKVYADASLVFPLLVAETFAQKMDAFMHEKNED | posex_set/posex_self_docking_set/8R3U_XTQ/8R3U_XTQ_protein.pdb | posex_set/posex_self_docking_set/8R3U_XTQ/8R3U_XTQ_ligand_start_conf.sdf |
8EFN_4BW | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P@@](=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1 | NVADGFAWNYYFGYLKLVLPRLEAQIAKSSEFRYKITKKKLYILVPKTCYVYDNIADADPRVTWAGDLTPCKINRGGIKERIYKQAVYRVAMTDKHEYFFILEYASNLMSLYDMSLHEDAPLSRQERDDQVVLFIRKLREILEGCKECRGKCEIVPISGDEKSKIADVLVAIHNATQVESDEADL | posex_set/posex_self_docking_set/8EFN_4BW/8EFN_4BW_protein.pdb | posex_set/posex_self_docking_set/8EFN_4BW/8EFN_4BW_ligand_start_conf.sdf |
8ZTX_A1D83 | Cc1ccc(O)c(C)c1-c1cc(-c2ccncc2)cc(C(N)=O)c1N | HQLQPRRVSFRGEASETLQSPGYDPSRPESFFQQSFQRLSRLGHGSYGEVFKVRSKEDGRLYAVKRSMSPFRGPKDRARKLAEVGSHEKVGQHPCCVRLEQAWEEGGILYLQTELCGPSLQQHCEAWGASLPEAQVWGYLRDTLLALAHLHSQGLVHLDVKPANIFLGPRGRCKLGDFGLLVELGTAGAGEVQEGDPRYMAPELLQGSYGTAADVFSLGLTILEVACNMELPHGGEGWQQLRQGYLPPEFTAGLSSELRSVLVMMLEPDPKLRATAEALLALPVLRQP | posex_set/posex_self_docking_set/8ZTX_A1D83/8ZTX_A1D83_protein.pdb | posex_set/posex_self_docking_set/8ZTX_A1D83/8ZTX_A1D83_ligand_start_conf.sdf |
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