Compile Data Set for Download or QSAR
Found 4 Enz. Inhib. hit(s) with all data for entry = 50035004
TargetProthrombin(Homo sapiens (Human))
University of Illinois at Chicago

Curated by ChEMBL
LigandPNGBDBM50079633(CHEMBL294418 | [(S)-1-((R)-2-Amino-3-naphthalen-2-...)
Show SMILES N[C@H](Cc1ccc2ccccc2c1)C(=O)NC(Cc1ccc(cc1)C(N)=[NH2+])=P(O)([O-])c1ccccc1
Show InChI InChI=1S/C28H28N4O3P/c29-25(17-20-12-13-21-6-4-5-7-23(21)16-20)28(33)32-26(36(34,35)24-8-2-1-3-9-24)18-19-10-14-22(15-11-19)27(30)31/h1-16,25H,17-18,29H2,(H5-,30,31,32,33,34,35)/q-1/p+1/t25-/m1/s1
Affinity DataIC50: 600nMAssay Description:In vitro inhibitory activity against thrombinMore data for this Ligand-Target Pair
TargetProthrombin(Homo sapiens (Human))
University of Illinois at Chicago

Curated by ChEMBL
LigandPNGBDBM50079634(CHEMBL59169 | [(S)-1-((R)-2-Benzyloxycarbonylamino...)
Show SMILES NC(=[NH2+])c1ccc(CC(NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)OCc2ccccc2)=P(O)([O-])c2ccccc2)cc1
Show InChI InChI=1S/C36H34N4O5P/c37-34(38)29-19-15-25(16-20-29)23-33(46(43,44)31-13-5-2-6-14-31)40-35(41)32(39-36(42)45-24-26-9-3-1-4-10-26)22-27-17-18-28-11-7-8-12-30(28)21-27/h1-21,32H,22-24H2,(H6-,37,38,39,40,41,42,43,44)/q-1/p+1/t32-/m1/s1
Affinity DataIC50: 3.60E+3nMAssay Description:In vitro inhibitory activity against thrombinMore data for this Ligand-Target Pair
TargetProthrombin(Homo sapiens (Human))
University of Illinois at Chicago

Curated by ChEMBL
LigandPNGBDBM50079631(CHEMBL291933 | [(S)-1-[(R)-2-Acetylamino-3-(1H-ind...)
Show SMILES CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(cc1)C(N)=[NH2+])=P(O)([O-])c1ccccc1
Show InChI InChI=1S/C28H29N5O4P/c1-18(34)32-25(16-21-17-31-24-10-6-5-9-23(21)24)28(35)33-26(38(36,37)22-7-3-2-4-8-22)15-19-11-13-20(14-12-19)27(29)30/h2-14,17,25,31H,15-16H2,1H3,(H6-,29,30,32,33,34,35,36,37)/q-1/p+1/t25-/m1/s1
Affinity DataIC50: 7.50E+3nMAssay Description:In vitro inhibitory activity against thrombinMore data for this Ligand-Target Pair
TargetProthrombin(Homo sapiens (Human))
University of Illinois at Chicago

Curated by ChEMBL
LigandPNGBDBM50079632([(S)-1-((R)-2-Benzyloxycarbonylamino-3-naphthalen-...)
Show SMILES COc1ccc(CC(NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)OCc2ccccc2)=P(O)([O-])c2ccccc2)cc1
Show InChI InChI=1S/C36H34N2O6P/c1-43-31-20-17-26(18-21-31)24-34(45(41,42)32-14-6-3-7-15-32)38-35(39)33(37-36(40)44-25-27-10-4-2-5-11-27)23-28-16-19-29-12-8-9-13-30(29)22-28/h2-22,33H,23-25H2,1H3,(H3-,37,38,39,40,41,42)/q-1/t33-/m1/s1
Affinity DataIC50: 7.00E+4nMAssay Description:In vitro inhibitory activity against thrombinMore data for this Ligand-Target Pair