Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Caspase-3' and Ligand = 'BDBM50160969'   

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))	BDBM50160969 ((S)-3-(2-{5-(1-Ethyl-1-methyl-propyl)-3-[(4-methyl...) Show SMILES CCCCCCN(C)CNCC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1cc(nc(NCc2nonc2C)c1=O)C(C)(CC)CC Show InChI InChI=1S/C31H52N8O6/c1-8-12-13-14-15-38(7)20-32-18-25(40)22(16-27(41)42)34-29(43)24(9-2)39-19-26(31(6,10-3)11-4)35-28(30(39)44)33-17-23-21(5)36-45-37-23/h19,22,24,32H,8-18,20H2,1-7H3,(H,33,35)(H,34,43)(H,41,42)/t22-,24?/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	0.0160	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells				Bioorg Med Chem Lett 15: 1173-80 (2005) Article DOI: 10.1016/j.bmcl.2004.12.006 BindingDB Entry DOI: 10.7270/Q2D50MGS
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