Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Caspase-3' and Ligand = 'BDBM50160964'   

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))	BDBM50160964 ((S)-3-(2-{3-[(4-Methyl-furazan-3-ylmethyl)-amino]-...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CN[C@@H](C)c1ccccc1)n1ccnc(NCc2nonc2C)c1=O Show InChI InChI=1S/C25H31N7O6/c1-4-20(32-11-10-26-23(25(32)37)28-13-19-16(3)30-38-31-19)24(36)29-18(12-22(34)35)21(33)14-27-15(2)17-8-6-5-7-9-17/h5-11,15,18,20,27H,4,12-14H2,1-3H3,(H,26,28)(H,29,36)(H,34,35)/t15-,18-,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	0.0140	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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