Compile Data Set for Download or QSAR
Found 2 Enz. Inhib. hit(s) with Target = 'Caspase-1' and Ligand = 'BDBM50091566'
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091566(3-(2-{2-[2-Acetylamino-3-(4-hydroxy-phenyl)-propio...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C=O
Show InChI InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16?,18-,20-/m0/s1
Affinity DataIC50: 0.760nMAssay Description:Dissociation constant for inhibition of caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091566(3-(2-{2-[2-Acetylamino-3-(4-hydroxy-phenyl)-propio...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C=O
Show InChI InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16?,18-,20-/m0/s1
Affinity DataKoff:  3.80E+5s-1Assay Description:Evaluated for kinetic dissociation constant (kon) for the inhibition of caspase-1.More data for this Ligand-Target Pair