BDBM50259441 (1R,5S)-3-Acetyl-7-{4-[3-(2,6-dichloro-4-methyl-phenoxy)-propyl]-phenyl}-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid cyclopropyl-(2,3-dichloro-benzyl)-amide::CHEMBL507560

SMILES: CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(CCCOc2c(Cl)cc(C)cc2Cl)cc1

InChI Key: InChIKey=WHPOWHLJYXCXKJ-HVIPQOSHSA-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 = 50259441   

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))	BDBM50259441 ((1R,5S)-3-Acetyl-7-{4-[3-(2,6-dichloro-4-methyl-ph...) Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(CCCOc2c(Cl)cc(C)cc2Cl)cc1 |r,wU:9.11,wD:5.12,c:7,(14.3,-12.52,;12.93,-11.8,;12.87,-10.27,;11.63,-12.63,;11.09,-14.1,;9.37,-13.76,;9.95,-12.42,;9.37,-11.37,;7.99,-11.42,;8.71,-12.92,;10.52,-13.25,;8.18,-14.39,;6.45,-11.36,;5.73,-10,;5.64,-12.66,;4.1,-12.61,;3.28,-13.91,;4.01,-15.26,;3.2,-16.57,;1.65,-16.52,;.93,-15.15,;-.61,-15.1,;1.75,-13.85,;1.03,-12.49,;6.36,-14.02,;6.31,-15.56,;7.67,-14.84,;9.95,-10.65,;11.49,-10.65,;12.25,-9.32,;11.48,-7.99,;12.24,-6.65,;13.79,-6.64,;14.55,-5.3,;16.09,-5.3,;16.85,-3.96,;16.08,-2.64,;14.54,-2.65,;16.84,-1.32,;18.39,-1.3,;19.15,.04,;19.17,-2.63,;18.4,-3.96,;19.17,-5.3,;9.93,-8,;9.17,-9.33,)| Show InChI InChI=1S/C36H37Cl4N3O3/c1-21-15-30(38)35(31(39)16-21)46-14-4-5-23-8-10-24(11-9-23)28-17-26-19-42(22(2)44)20-32(41-26)33(28)36(45)43(27-12-13-27)18-25-6-3-7-29(37)34(25)40/h3,6-11,15-16,26-27,32,41H,4-5,12-14,17-20H2,1-2H3/t26-,32-/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	0.830	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))	BDBM50259441 ((1R,5S)-3-Acetyl-7-{4-[3-(2,6-dichloro-4-methyl-ph...) Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(CCCOc2c(Cl)cc(C)cc2Cl)cc1 |r,wU:9.11,wD:5.12,c:7,(14.3,-12.52,;12.93,-11.8,;12.87,-10.27,;11.63,-12.63,;11.09,-14.1,;9.37,-13.76,;9.95,-12.42,;9.37,-11.37,;7.99,-11.42,;8.71,-12.92,;10.52,-13.25,;8.18,-14.39,;6.45,-11.36,;5.73,-10,;5.64,-12.66,;4.1,-12.61,;3.28,-13.91,;4.01,-15.26,;3.2,-16.57,;1.65,-16.52,;.93,-15.15,;-.61,-15.1,;1.75,-13.85,;1.03,-12.49,;6.36,-14.02,;6.31,-15.56,;7.67,-14.84,;9.95,-10.65,;11.49,-10.65,;12.25,-9.32,;11.48,-7.99,;12.24,-6.65,;13.79,-6.64,;14.55,-5.3,;16.09,-5.3,;16.85,-3.96,;16.08,-2.64,;14.54,-2.65,;16.84,-1.32,;18.39,-1.3,;19.15,.04,;19.17,-2.63,;18.4,-3.96,;19.17,-5.3,;9.93,-8,;9.17,-9.33,)| Show InChI InChI=1S/C36H37Cl4N3O3/c1-21-15-30(38)35(31(39)16-21)46-14-4-5-23-8-10-24(11-9-23)28-17-26-19-42(22(2)44)20-32(41-26)33(28)36(45)43(27-12-13-27)18-25-6-3-7-29(37)34(25)40/h3,6-11,15-16,26-27,32,41H,4-5,12-14,17-20H2,1-2H3/t26-,32-/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	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 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)