BDBM50259451 (1R,5S)-3-Acetyl-7-{4-[2-(2-bromo-5-fluoro-phenoxy)-ethoxy]-phenyl}-3,9-diaza-bicyclo[3.3.1]-non-6-ene-6-carboxylic acid cyclopropyl-(2,3-dichloro-benzyl)-amide::CHEMBL449505

SMILES: CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2cc(F)ccc2Br)cc1

InChI Key: InChIKey=CSKPWQGLDMUAIU-AYWVHJORSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50259451   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Renin (Homo sapiens (Human))	BDBM50259451 ((1R,5S)-3-Acetyl-7-{4-[2-(2-bromo-5-fluoro-phenoxy...) Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2cc(F)ccc2Br)cc1 |r,wU:9.11,wD:5.12,c:7,(14.57,-10.58,;13.21,-9.87,;13.15,-8.33,;11.91,-10.69,;11.37,-12.16,;9.65,-11.82,;10.01,-10.26,;9.72,-9.45,;8.27,-9.48,;8.99,-10.98,;10.8,-11.31,;8.46,-12.45,;6.73,-9.42,;6.01,-8.06,;5.91,-10.72,;4.38,-10.67,;3.56,-11.97,;4.29,-13.32,;3.48,-14.63,;1.93,-14.58,;1.21,-13.22,;-.33,-13.16,;2.02,-11.91,;1.31,-10.55,;6.64,-12.09,;6.59,-13.62,;7.95,-12.9,;10.23,-8.72,;11.77,-8.72,;12.53,-7.38,;11.76,-6.05,;12.52,-4.71,;14.06,-4.71,;14.83,-3.37,;16.37,-3.36,;17.13,-2.02,;18.68,-2.03,;19.44,-.69,;20.98,-.69,;18.67,.63,;17.12,.61,;16.36,-.71,;14.82,-.72,;10.21,-6.06,;9.45,-7.39,)| Show InChI InChI=1S/C34H33BrCl2FN3O4/c1-20(42)40-18-24-16-27(21-5-10-26(11-6-21)44-13-14-45-31-15-23(38)7-12-28(31)35)32(30(19-40)39-24)34(43)41(25-8-9-25)17-22-3-2-4-29(36)33(22)37/h2-7,10-12,15,24-25,30,39H,8-9,13-14,16-19H2,1H3/t24-,30-/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	4.60	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))	BDBM50259451 ((1R,5S)-3-Acetyl-7-{4-[2-(2-bromo-5-fluoro-phenoxy...) Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2cc(F)ccc2Br)cc1 |r,wU:9.11,wD:5.12,c:7,(14.57,-10.58,;13.21,-9.87,;13.15,-8.33,;11.91,-10.69,;11.37,-12.16,;9.65,-11.82,;10.01,-10.26,;9.72,-9.45,;8.27,-9.48,;8.99,-10.98,;10.8,-11.31,;8.46,-12.45,;6.73,-9.42,;6.01,-8.06,;5.91,-10.72,;4.38,-10.67,;3.56,-11.97,;4.29,-13.32,;3.48,-14.63,;1.93,-14.58,;1.21,-13.22,;-.33,-13.16,;2.02,-11.91,;1.31,-10.55,;6.64,-12.09,;6.59,-13.62,;7.95,-12.9,;10.23,-8.72,;11.77,-8.72,;12.53,-7.38,;11.76,-6.05,;12.52,-4.71,;14.06,-4.71,;14.83,-3.37,;16.37,-3.36,;17.13,-2.02,;18.68,-2.03,;19.44,-.69,;20.98,-.69,;18.67,.63,;17.12,.61,;16.36,-.71,;14.82,-.72,;10.21,-6.06,;9.45,-7.39,)| Show InChI InChI=1S/C34H33BrCl2FN3O4/c1-20(42)40-18-24-16-27(21-5-10-26(11-6-21)44-13-14-45-31-15-23(38)7-12-28(31)35)32(30(19-40)39-24)34(43)41(25-8-9-25)17-22-3-2-4-29(36)33(22)37/h2-7,10-12,15,24-25,30,39H,8-9,13-14,16-19H2,1H3/t24-,30-/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	582	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)