Compile Data Set for Download or QSAR
Found 2 Enz. Inhib. hit(s) with Target = 'Caspase-1' and Ligand = 'BDBM50091572'
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091572(3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)COC(=O)CCc1ccccc1
Show InChI InChI=1S/C30H37N3O9/c1-19(2)27(33-30(40)42-17-22-12-8-5-9-13-22)29(39)31-20(3)28(38)32-23(16-25(35)36)24(34)18-41-26(37)15-14-21-10-6-4-7-11-21/h4-13,19-20,23,27H,14-18H2,1-3H3,(H,31,39)(H,32,38)(H,33,40)(H,35,36)/t20-,23?,27-/m0/s1
Affinity DataIC50: 1.90nMAssay Description:Compound was evaluated for the inhibitory activity against caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091572(3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)COC(=O)CCc1ccccc1
Show InChI InChI=1S/C30H37N3O9/c1-19(2)27(33-30(40)42-17-22-12-8-5-9-13-22)29(39)31-20(3)28(38)32-23(16-25(35)36)24(34)18-41-26(37)15-14-21-10-6-4-7-11-21/h4-13,19-20,23,27H,14-18H2,1-3H3,(H,31,39)(H,32,38)(H,33,40)(H,35,36)/t20-,23?,27-/m0/s1
Affinity DataKoff:  1.60E+6s-1Assay Description:Evaluated for dissociation constant for the inhibition of caspase.More data for this Ligand-Target Pair