Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with all data for assayid = 6 entry = 50042106   

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))	BDBM50420474 (CHEMBL2086889 | US9073941, 607) Show SMILES CCn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccc(OC)cc1 Show InChI InChI=1S/C15H15N5O3/c1-4-20-13-11(14(21)19(2)15(22)17-13)16-12(18-20)9-5-7-10(23-3)8-6-9/h5-8H,4H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Evotec (UK) Ltd. Curated by ChEMBL					Assay Description Inhibition of caspase3				J Med Chem 55: 1021-46 (2012) Article DOI: 10.1021/jm201310y BindingDB Entry DOI: 10.7270/Q2CN7560
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50420456 (CHEMBL1605548) Show SMILES Brc1ccc(NC(=O)C=C)cc1 Show InChI InChI=1S/C9H8BrNO/c1-2-9(12)11-8-5-3-7(10)4-6-8/h2-6H,1H2,(H,11,12)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Evotec (UK) Ltd. Curated by ChEMBL					Assay Description Inhibition of caspase3				J Med Chem 55: 1021-46 (2012) Article DOI: 10.1021/jm201310y BindingDB Entry DOI: 10.7270/Q2CN7560
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50420473 (CHEMBL2086888) Show SMILES Cc1cnn(c1)C(=O)c1ccc(Br)s1 Show InChI InChI=1S/C9H7BrN2OS/c1-6-4-11-12(5-6)9(13)7-2-3-8(10)14-7/h2-5H,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Evotec (UK) Ltd. Curated by ChEMBL					Assay Description Inhibition of caspase3				J Med Chem 55: 1021-46 (2012) Article DOI: 10.1021/jm201310y BindingDB Entry DOI: 10.7270/Q2CN7560
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50420455 (CHEMBL2086887) Show SMILES NCc1ccc(CNC(=O)c2cccc(c2)-c2noc(CN(Cc3ccccn3)S(=O)(=O)\C=C\c3ccccc3)n2)cc1 Show InChI InChI=1S/C32H30N6O4S/c33-20-25-12-14-26(15-13-25)21-35-32(39)28-10-6-9-27(19-28)31-36-30(42-37-31)23-38(22-29-11-4-5-17-34-29)43(40,41)18-16-24-7-2-1-3-8-24/h1-19H,20-23,33H2,(H,35,39)/b18-16+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>8.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Evotec (UK) Ltd. Curated by ChEMBL					Assay Description Inhibition of caspase3				J Med Chem 55: 1021-46 (2012) Article DOI: 10.1021/jm201310y BindingDB Entry DOI: 10.7270/Q2CN7560
					More data for this Ligand-Target Pair