Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50259449'   

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
Renin (Homo sapiens (Human))	BDBM50259449 ((1R,5S)-3-Acetyl-7-{4-[2-(4-chloro-phenoxy)-ethoxy...) Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2ccc(Cl)cc2)cc1 |r,wU:9.11,wD:5.12,c:7,(14.49,-10.58,;13.13,-9.87,;13.07,-8.33,;11.83,-10.69,;11.29,-12.16,;9.57,-11.82,;9.95,-10.38,;9.6,-9.5,;8.19,-9.48,;8.91,-10.98,;10.72,-11.32,;8.37,-12.45,;6.65,-9.42,;5.93,-8.06,;5.83,-10.73,;4.29,-10.67,;3.47,-11.98,;4.2,-13.32,;3.39,-14.63,;1.84,-14.58,;1.12,-13.22,;-.42,-13.16,;1.94,-11.91,;1.22,-10.55,;6.55,-12.09,;6.5,-13.62,;7.86,-12.9,;10.14,-8.72,;11.68,-8.72,;12.45,-7.38,;11.67,-6.05,;12.44,-4.71,;13.98,-4.7,;14.74,-3.37,;16.28,-3.36,;17.05,-2.02,;18.6,-2.02,;19.36,-.69,;18.58,.64,;19.35,1.97,;17.04,.62,;16.28,-.71,;10.13,-6.06,;9.37,-7.39,)| Show InChI InChI=1S/C34H34Cl3N3O4/c1-21(41)39-19-25-17-29(22-5-11-27(12-6-22)43-15-16-44-28-13-7-24(35)8-14-28)32(31(20-39)38-25)34(42)40(26-9-10-26)18-23-3-2-4-30(36)33(23)37/h2-8,11-14,25-26,31,38H,9-10,15-20H2,1H3/t25-,31-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by ChEMBL					Assay Description Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay				J Med Chem 52: 3689-702 (2009) Article DOI: 10.1021/jm900022f BindingDB Entry DOI: 10.7270/Q2PC3391
					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM50259449 ((1R,5S)-3-Acetyl-7-{4-[2-(4-chloro-phenoxy)-ethoxy...) Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2ccc(Cl)cc2)cc1 |r,wU:9.11,wD:5.12,c:7,(14.49,-10.58,;13.13,-9.87,;13.07,-8.33,;11.83,-10.69,;11.29,-12.16,;9.57,-11.82,;9.95,-10.38,;9.6,-9.5,;8.19,-9.48,;8.91,-10.98,;10.72,-11.32,;8.37,-12.45,;6.65,-9.42,;5.93,-8.06,;5.83,-10.73,;4.29,-10.67,;3.47,-11.98,;4.2,-13.32,;3.39,-14.63,;1.84,-14.58,;1.12,-13.22,;-.42,-13.16,;1.94,-11.91,;1.22,-10.55,;6.55,-12.09,;6.5,-13.62,;7.86,-12.9,;10.14,-8.72,;11.68,-8.72,;12.45,-7.38,;11.67,-6.05,;12.44,-4.71,;13.98,-4.7,;14.74,-3.37,;16.28,-3.36,;17.05,-2.02,;18.6,-2.02,;19.36,-.69,;18.58,.64,;19.35,1.97,;17.04,.62,;16.28,-.71,;10.13,-6.06,;9.37,-7.39,)| Show InChI InChI=1S/C34H34Cl3N3O4/c1-21(41)39-19-25-17-29(22-5-11-27(12-6-22)43-15-16-44-28-13-7-24(35)8-14-28)32(31(20-39)38-25)34(42)40(26-9-10-26)18-23-3-2-4-30(36)33(23)37/h2-8,11-14,25-26,31,38H,9-10,15-20H2,1H3/t25-,31-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	694	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by ChEMBL					Assay Description Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay				J Med Chem 52: 3689-702 (2009) Article DOI: 10.1021/jm900022f BindingDB Entry DOI: 10.7270/Q2PC3391
					More data for this Ligand-Target Pair				3D Structure (docked)