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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