Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Caspase-3' and Ligand = 'BDBM50216421'   

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))	BDBM50216421 (1-(4-hydroxy-benzyl)-5-[2-(pyridin-3-yl-oxymethyl)...) Show SMILES Oc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1 Show InChI InChI=1S/C25H23N3O6S/c29-19-7-5-17(6-8-19)15-27-23-10-9-21(13-22(23)24(30)25(27)31)35(32,33)28-12-2-3-18(28)16-34-20-4-1-11-26-14-20/h1,4-11,13-14,18,29H,2-3,12,15-16H2/t18-/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	3.89	n/a	n/a	n/a	n/a	n/a	n/a
Chugai Pharmaceutical Company Curated by ChEMBL					Assay Description Inhibition of caspase3				Bioorg Med Chem 20: 5410-5 (2012) Article DOI: 10.1016/j.bmc.2012.03.041 BindingDB Entry DOI: 10.7270/Q2GF0VTJ
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50216421 (1-(4-hydroxy-benzyl)-5-[2-(pyridin-3-yl-oxymethyl)...) Show SMILES Oc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1 Show InChI InChI=1S/C25H23N3O6S/c29-19-7-5-17(6-8-19)15-27-23-10-9-21(13-22(23)24(30)25(27)31)35(32,33)28-12-2-3-18(28)16-34-20-4-1-11-26-14-20/h1,4-11,13-14,18,29H,2-3,12,15-16H2/t18-/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	3.90	n/a	n/a	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3				J Med Chem 50: 3751-5 (2007) Article DOI: 10.1021/jm070506t BindingDB Entry DOI: 10.7270/Q2JW8DMM
					More data for this Ligand-Target Pair