Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Caspase-3' and Ligand = 'BDBM50203361'   

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))	BDBM50203361 ((3S)-3-(2-(3-(1H-tetrazol-5-ylamino)-5-tert-butyl-...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(Nc2nnn[nH]2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C26H34N8O5/c1-5-18(34-15-20(26(2,3)4)28-22(24(34)39)29-25-30-32-33-31-25)23(38)27-17(14-21(36)37)19(35)13-9-12-16-10-7-6-8-11-16/h6-8,10-11,15,17-18H,5,9,12-14H2,1-4H3,(H,27,38)(H,36,37)(H2,28,29,30,31,32,33)/t17-,18?/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	5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3				Bioorg Med Chem Lett 17: 1671-4 (2007) Article DOI: 10.1016/j.bmcl.2006.12.110 BindingDB Entry DOI: 10.7270/Q22R3RBJ
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50203361 ((3S)-3-(2-(3-(1H-tetrazol-5-ylamino)-5-tert-butyl-...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(Nc2nnn[nH]2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C26H34N8O5/c1-5-18(34-15-20(26(2,3)4)28-22(24(34)39)29-25-30-32-33-31-25)23(38)27-17(14-21(36)37)19(35)13-9-12-16-10-7-6-8-11-16/h6-8,10-11,15,17-18H,5,9,12-14H2,1-4H3,(H,27,38)(H,36,37)(H2,28,29,30,31,32,33)/t17-,18?/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	1.94E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3 in NT2 by whole cell assay				Bioorg Med Chem Lett 17: 1671-4 (2007) Article DOI: 10.1016/j.bmcl.2006.12.110 BindingDB Entry DOI: 10.7270/Q22R3RBJ
					More data for this Ligand-Target Pair