Compile Data Set for Download or QSAR
Found 2 Enz. Inhib. hit(s) with Target = 'Caspase-1' and Ligand = 'BDBM50213208'
TargetCaspase-1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50213208(CHEMBL3143890)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)COc1cc2ccccc2cc1C(N)=O
Show InChI InChI=1S/C32H36N4O9/c1-18(2)28(36-32(43)45-16-20-9-5-4-6-10-20)31(42)34-19(3)30(41)35-24(15-27(38)39)25(37)17-44-26-14-22-12-8-7-11-21(22)13-23(26)29(33)40/h4-14,18-19,24,28H,15-17H2,1-3H3,(H2,33,40)(H,34,42)(H,35,41)(H,36,43)(H,38,39)/t19-,24-,28-/m0/s1
Affinity DataKi:  1.70E+3nMAssay Description:Binding affinity of the compound was determined against ETA receptor in porcine aortic smooth muscle membraneMore data for this Ligand-Target Pair
In DepthDetails Article
TargetCaspase-1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50213208(CHEMBL3143890)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)COc1cc2ccccc2cc1C(N)=O
Show InChI InChI=1S/C32H36N4O9/c1-18(2)28(36-32(43)45-16-20-9-5-4-6-10-20)31(42)34-19(3)30(41)35-24(15-27(38)39)25(37)17-44-26-14-22-12-8-7-11-21(22)13-23(26)29(33)40/h4-14,18-19,24,28H,15-17H2,1-3H3,(H2,33,40)(H,34,42)(H,35,41)(H,36,43)(H,38,39)/t19-,24-,28-/m0/s1
Affinity DataKoff:  4.30s-1Assay Description:Binding affinity of the compound was determined against ETA receptor in porcine aortic smooth muscle membraneMore data for this Ligand-Target Pair
In DepthDetails Article