BDBM50259442 (1R,5S)-3-Acetyl-7-{4-[3-(2,6-dichloro-4-fluoro-phenoxy)-propyl]-phenyl}-3,9-diazabicyclo[3.3.1]non-6ene-6-carboxylic acid cyclopropyl-(2,3-dichloro-benzyl)-amide::CHEMBL503129

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

InChI Key: InChIKey=ZSHVADVPUORESR-OOWIMERYSA-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 = 50259442   

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))	BDBM50259442 ((1R,5S)-3-Acetyl-7-{4-[3-(2,6-dichloro-4-fluoro-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(F)cc2Cl)cc1 |r,wU:9.11,wD:5.12,c:7,TLB:27:7:11:3.10.4,1:3:11:8.7.6,THB:12:8:11:3.10.4,(14.74,-12.44,;13.38,-11.72,;13.31,-10.19,;12.07,-12.55,;11.53,-14.02,;9.82,-13.68,;10.18,-12.47,;9.63,-11.91,;8.44,-11.34,;9.15,-12.84,;10.96,-13.17,;8.62,-14.31,;6.9,-11.28,;6.18,-9.92,;6.08,-12.58,;4.54,-12.53,;3.72,-13.83,;4.45,-15.18,;3.64,-16.49,;2.09,-16.44,;1.37,-15.07,;-.17,-15.02,;2.19,-13.77,;1.47,-12.41,;6.8,-13.94,;6.75,-15.48,;8.11,-14.76,;10.39,-10.58,;11.93,-10.58,;12.7,-9.24,;11.92,-7.91,;12.69,-6.57,;14.23,-6.56,;14.99,-5.23,;16.53,-5.22,;17.29,-3.88,;16.53,-2.57,;14.99,-2.57,;17.28,-1.24,;18.83,-1.22,;19.59,.12,;19.61,-2.55,;18.84,-3.88,;19.61,-5.22,;10.37,-7.92,;9.62,-9.25,)| Show InChI InChI=1S/C35H34Cl4FN3O3/c1-20(44)42-18-25-16-27(22-9-7-21(8-10-22)4-3-13-46-34-29(37)14-24(40)15-30(34)38)32(31(19-42)41-25)35(45)43(26-11-12-26)17-23-5-2-6-28(36)33(23)39/h2,5-10,14-15,25-26,31,41H,3-4,11-13,16-19H2,1H3/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	1	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))	BDBM50259442 ((1R,5S)-3-Acetyl-7-{4-[3-(2,6-dichloro-4-fluoro-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(F)cc2Cl)cc1 |r,wU:9.11,wD:5.12,c:7,TLB:27:7:11:3.10.4,1:3:11:8.7.6,THB:12:8:11:3.10.4,(14.74,-12.44,;13.38,-11.72,;13.31,-10.19,;12.07,-12.55,;11.53,-14.02,;9.82,-13.68,;10.18,-12.47,;9.63,-11.91,;8.44,-11.34,;9.15,-12.84,;10.96,-13.17,;8.62,-14.31,;6.9,-11.28,;6.18,-9.92,;6.08,-12.58,;4.54,-12.53,;3.72,-13.83,;4.45,-15.18,;3.64,-16.49,;2.09,-16.44,;1.37,-15.07,;-.17,-15.02,;2.19,-13.77,;1.47,-12.41,;6.8,-13.94,;6.75,-15.48,;8.11,-14.76,;10.39,-10.58,;11.93,-10.58,;12.7,-9.24,;11.92,-7.91,;12.69,-6.57,;14.23,-6.56,;14.99,-5.23,;16.53,-5.22,;17.29,-3.88,;16.53,-2.57,;14.99,-2.57,;17.28,-1.24,;18.83,-1.22,;19.59,.12,;19.61,-2.55,;18.84,-3.88,;19.61,-5.22,;10.37,-7.92,;9.62,-9.25,)| Show InChI InChI=1S/C35H34Cl4FN3O3/c1-20(44)42-18-25-16-27(22-9-7-21(8-10-22)4-3-13-46-34-29(37)14-24(40)15-30(34)38)32(31(19-42)41-25)35(45)43(26-11-12-26)17-23-5-2-6-28(36)33(23)39/h2,5-10,14-15,25-26,31,41H,3-4,11-13,16-19H2,1H3/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	257	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)