Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Caspase-3' and Ligand = 'BDBM50326098'   

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))	BDBM50326098 ((S)-3-(benzyloxycarbonylamino)-5-(phenylsulfonyl)p...) Show SMILES OC(=O)C[C@H](NC(=O)OCc1ccccc1)C=CS(=O)(=O)c1ccccc1 |r,w:17.18| Show InChI InChI=1S/C19H19NO6S/c21-18(22)13-16(11-12-27(24,25)17-9-5-2-6-10-17)20-19(23)26-14-15-7-3-1-4-8-15/h1-12,16H,13-14H2,(H,20,23)(H,21,22)/t16-/m1/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	4.53E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Lisbon Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3 assessed as fluorescent 7-amido-4-methylcoumarin release				Eur J Med Chem 45: 3858-63 (2010) Article DOI: 10.1016/j.ejmech.2010.05.039 BindingDB Entry DOI: 10.7270/Q2X63N59
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