Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Caspase-3' and Ligand = 'BDBM50160944'   

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))	BDBM50160944 ((S)-5-{[(Ethyl-methyl-amino)-methyl]-amino}-3-(2-{...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN(C)CC)n1ccnc(NCc2nonc2C)c1=O Show InChI InChI=1S/C21H32N8O6/c1-5-16(20(33)25-14(9-18(31)32)17(30)11-22-12-28(4)6-2)29-8-7-23-19(21(29)34)24-10-15-13(3)26-35-27-15/h7-8,14,16,22H,5-6,9-12H2,1-4H3,(H,23,24)(H,25,33)(H,31,32)/t14-,16?/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	0.0260	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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