Compile Data Set for Download or QSAR
Found 1 Enz. Inhib. hit(s) for PDB: 1RHU
TargetCaspase-3(Homo sapiens (Human))
Merck Research Laboratories

LigandPNGBDBM10654((3S)-3-[({(2S)-5-[(N-ACETYL-L-ALPHA-ASPARTYL)AMINO...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1
Show InChI InChI=1S/C31H34N4O9S/c1-17(36)32-23(14-27(40)41)29(42)33-21-11-10-19-8-5-9-20-12-24(35(28(19)20)31(21)44)30(43)34-22(13-26(38)39)25(37)16-45-15-18-6-3-2-4-7-18/h2-9,21-24H,10-16H2,1H3,(H,32,36)(H,33,42)(H,34,43)(H,38,39)(H,40,41)/t21-,22-,23-,24-/m0/s1
Affinity DataIC50: 3nMpH: 7.0 T: 2°CAssay Description:The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...More data for this Ligand-Target Pair