Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Caspase-3' and Ligand = 'BDBM35222'   

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))	BDBM35222 (pyrimidoindolone, 25c) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N3CC4(CCCC4)CN=C3C(=O)c2c1 |r,c:25| Show InChI InChI=1S/C21H27N3O4S/c1-28-12-15-5-4-10-24(15)29(26,27)16-6-7-18-17(11-16)19(25)20-22-13-21(14-23(18)20)8-2-3-9-21/h6-7,11,15H,2-5,8-10,12-14H2,1H3/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	14.8	n/a	n/a	n/a	n/a	n/a	25
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
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