Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Caspase-3' and Ligand = 'BDBM50200933'   

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))	BDBM50200933 (2,6-dimethyl-benzoic acid (S)-3-{(S)-2-((S)-2-benz...) Show SMILES Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C43H56N6O13S/c1-25-11-10-12-26(2)37(25)41(58)61-23-32(50)30(21-36(54)55)46-39(56)28(45-40(57)29(18-19-35(52)53)48-43(60)62-22-27-13-4-3-5-14-27)15-8-9-20-44-34(51)17-7-6-16-33-38-31(24-63-33)47-42(59)49-38/h3-5,10-14,28-31,33,38H,6-9,15-24H2,1-2H3,(H,44,51)(H,45,57)(H,46,56)(H,48,60)(H,52,53)(H,54,55)(H2,47,49,59)/t28-,29-,30-,31-,33-,38-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Edinburgh Curated by ChEMBL					Assay Description Inhibition of human caspase 3				J Med Chem 49: 7636-45 (2006) Article DOI: 10.1021/jm060385h BindingDB Entry DOI: 10.7270/Q2319VJT
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