Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Caspase-3' and Ligand = 'BDBM10574'   

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))	BDBM10574 ((3S)-3-{[5-(dipropylsulfamoyl)pyridin-3-yl]formami...) Show SMILES CCCN(CCC)S(=O)(=O)c1cncc(c1)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccc(F)cc1 |r| Show InChI InChI=1S/C24H30FN3O6S2/c1-3-9-28(10-4-2)36(33,34)20-11-18(13-26-14-20)24(32)27-21(12-23(30)31)22(29)16-35-15-17-5-7-19(25)8-6-17/h5-8,11,13-14,21H,3-4,9-10,12,15-16H2,1-2H3,(H,27,32)(H,30,31)/t21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Canada & Co.					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...				Bioorg Med Chem Lett 13: 2137-40 (2003) Article DOI: 10.1016/s0960-894x(03)00390-1 BindingDB Entry DOI: 10.7270/Q25D8Q2X
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