Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Caspase-3' and Ligand = 'BDBM50191908'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Caspase-3 (Homo sapiens (Human))	BDBM50191908 (CHEMBL441854 | benzo[b]thiophene-2-carboxylic acid...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1CCS(=O)(=O)C[C@H](NC(=O)c2cc3ccccc3s2)C1=O Show InChI InChI=1S/C20H21N3O8S2/c24-16(21-12-8-17(25)31-20(12)28)9-23-5-6-33(29,30)10-13(19(23)27)22-18(26)15-7-11-3-1-2-4-14(11)32-15/h1-4,7,12-13,20,28H,5-6,8-10H2,(H,21,24)(H,22,26)/t12-,13-,20?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Procter and Gamble Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of Caspase 3				Bioorg Med Chem Lett 16: 4728-32 (2006) Article DOI: 10.1016/j.bmcl.2006.07.016 BindingDB Entry DOI: 10.7270/Q26T0NFF
					More data for this Ligand-Target Pair