Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Caspase-3' and Ligand = 'BDBM50200934'   

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))	BDBM50200934 (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](CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C39H44N6O15/c1-23-9-8-10-24(2)35(23)38(53)59-22-32(46)30(20-34(49)50)42-36(51)28(13-6-7-18-40-27-15-14-26(44(55)56)19-31(27)45(57)58)41-37(52)29(16-17-33(47)48)43-39(54)60-21-25-11-4-3-5-12-25/h3-5,8-12,14-15,19,28-30,40H,6-7,13,16-18,20-22H2,1-2H3,(H,41,52)(H,42,51)(H,43,54)(H,47,48)(H,49,50)/t28-,29-,30-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.00E+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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