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
|
|---|---|---|---|---|
7NGJ_U9W | CC1CCN(C(=O)Nc2ccc(Cl)cc2)CC1 | MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR | posex_set/posex_cross_docking_set/7NGJ_U9W/7NGJ_U9W_protein.pdb | posex_set/posex_cross_docking_set/7NGJ_U9W/7NGJ_U9W_ligand_start_conf.sdf |
7NGY_UAK | CC1CCN(C(=O)N[C@H](C)c2ccccc2)CC1 | MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR | posex_set/posex_cross_docking_set/7NGY_UAK/7NGY_UAK_protein.pdb | posex_set/posex_cross_docking_set/7NGY_UAK/7NGY_UAK_ligand_start_conf.sdf |
7HOC_WKY | CC(=O)Nc1ccncc1C | SGAIYVGNYRVVNRHLATHNDWANLVWEDSSRDLLVSSTTAQGCDTIARCDCQTGVYYCSSRRKHYPVSFSKPSLIFVEASEYYPARYQSHLMLAVGHSEPGDCGGILRCQHGVVGIVSTGGNGLVGFADVRDLLWLDEEAMEQ | posex_set/posex_cross_docking_set/7HOC_WKY/7HOC_WKY_protein.pdb | posex_set/posex_cross_docking_set/7HOC_WKY/7HOC_WKY_ligand_start_conf.sdf |
8R5K_A1H70 | C=C[C@@H]1[C@H]2CCC[C@@H](C(=O)N3[C@H](C(=O)O)CC[C@@H]13)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1 | GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEICHLLCKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE | posex_set/posex_cross_docking_set/8R5K_A1H70/8R5K_A1H70_protein.pdb | posex_set/posex_cross_docking_set/8R5K_A1H70/8R5K_A1H70_ligand_start_conf.sdf |
8V6Y_YI8 | FC(F)(F)c1ccc(-c2onc3ccc(-c4nnn[nH]4)cc23)cc1 | GSFTSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQGGSGGEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN | posex_set/posex_cross_docking_set/8V6Y_YI8/8V6Y_YI8_protein.pdb | posex_set/posex_cross_docking_set/8V6Y_YI8/8V6Y_YI8_ligand_start_conf.sdf |
8J5E_CTN | Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 | STSDRLKAVEQNLYDVGPRDSGGREGPGHYIAISGNTAAGKTTLIETLAGSLRAAGADAVGVSERVFHHRYLKLMFSASADFAFPIQLSFMLERHLLLLDNLVRRGRTMVMERSHLDDAMFVREHVASGAITAAQQRAYTEVSGELNARIPNPDLIVLMNPEPELSLERLARAEAEGSRPREFPSDAAKRAWVHRWYDLYQELHDDYRRRAVDGDLRGTELLELDAAASPEEKIATVTARARSLVVG | posex_set/posex_cross_docking_set/8J5E_CTN/8J5E_CTN_protein.pdb | posex_set/posex_cross_docking_set/8J5E_CTN/8J5E_CTN_ligand_start_conf.sdf |
7V16_ORU | [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@@H](CC1CC1)n1cc(-c2cncs2)cn1 | IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV | posex_set/posex_cross_docking_set/7V16_ORU/7V16_ORU_protein.pdb | posex_set/posex_cross_docking_set/7V16_ORU/7V16_ORU_ligand_start_conf.sdf |
8QQY_QU6 | COc1cccc(NC(=O)c2ccc(C)c(Nc3nc(-c4cccnc4)nc4c3cnn4C)c2)c1 | GDPNQAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSSGKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLPSTSG | posex_set/posex_cross_docking_set/8QQY_QU6/8QQY_QU6_protein.pdb | posex_set/posex_cross_docking_set/8QQY_QU6/8QQY_QU6_ligand_start_conf.sdf |
7FDU_OCA | CCCCCCCC(=O)O | MVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA | posex_set/posex_cross_docking_set/7FDU_OCA/7FDU_OCA_protein.pdb | posex_set/posex_cross_docking_set/7FDU_OCA/7FDU_OCA_ligand_start_conf.sdf |
7V1B_SAM | C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | MTLGDLWKRRLNNCTKEEFFAYRRTGILETERDKARELLRKGETNMGLAVSRGTAKLAWLEERGYVNLKGEVVDLGCGRGGWSYYAASRPAVMGVKAYTIGGKGHEAPKMVTSLGWNLIKFRAGMDVFTMQPHRADTVMCDIGESSPDAAIEGERTRKVILLMEQWKNRNPSASCVFKVLAPYRPEVIEALHRFQLQWGGGLVRTPFSRNSTHEMYYSTAISGNIVNSVNVQSRKLLARFGDQRGPIRVPEMDLGVGTRHHHHHH | posex_set/posex_cross_docking_set/7V1B_SAM/7V1B_SAM_protein.pdb | posex_set/posex_cross_docking_set/7V1B_SAM/7V1B_SAM_ligand_start_conf.sdf |
7LE0_DJR | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1 | PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | posex_set/posex_cross_docking_set/7LE0_DJR/7LE0_DJR_protein.pdb | posex_set/posex_cross_docking_set/7LE0_DJR/7LE0_DJR_ligand_start_conf.sdf |
7FUB_YMI | Cn1nc(-c2ccc(F)cc2)cc1C(=O)O | GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF | posex_set/posex_cross_docking_set/7FUB_YMI/7FUB_YMI_protein.pdb | posex_set/posex_cross_docking_set/7FUB_YMI/7FUB_YMI_ligand_start_conf.sdf |
8QDJ_SAH | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O | GRMLGEMWKAQLNQLTRQEFMEYRRDGIIEVDRSAARKARREGNVTGGHPVSRGTAKLRWMVERGFVKPHGKVIDLGCGRGGWSYYCATLKLVQEVKGYTKGGPGHEEPVMMQSYGWNLVSLKSGVDVFYRPSEQSDTLLCDIGEASPVPEIEEARTVKVLQMVEEWLSRGVEDFCVKILCPYMPKVLKELEKMQLRWGGGLIRVPLSRNSNHEMYWVSGASGNITNSVNTVSQMLINRMNRTNRNGPKYEEDVHLGSGTR | posex_set/posex_cross_docking_set/8QDJ_SAH/8QDJ_SAH_protein.pdb | posex_set/posex_cross_docking_set/8QDJ_SAH/8QDJ_SAH_ligand_start_conf.sdf |
8V72_YHS | Cc1cc(C)cc(-c2onc3ccc(-c4nnn[nH]4)cc23)c1 | GSFTSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQGGSGGEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN | posex_set/posex_cross_docking_set/8V72_YHS/8V72_YHS_protein.pdb | posex_set/posex_cross_docking_set/8V72_YHS/8V72_YHS_ligand_start_conf.sdf |
8V6Z_YHE | Cc1cc(C)cc(-c2onc3ccc(/C=C/C(=O)O)cc23)c1 | GSFTSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQGGSGGEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN | posex_set/posex_cross_docking_set/8V6Z_YHE/8V6Z_YHE_protein.pdb | posex_set/posex_cross_docking_set/8V6Z_YHE/8V6Z_YHE_ligand_start_conf.sdf |
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