Found 2 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50259460' 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)) | BDBM50259460
((rac)-(1RS,5SR)-3-(2-Hydroxy-acetyl)-7-{4-[3-(2,3,...)Show SMILES OCC(=O)N1CC2CC(=C(C(C1)N2)C(=O)N(Cc1ccccc1Cl)C1CC1)c1ccc(CCCOc2c(F)ccc(F)c2F)cc1 |c:8,TLB:27:8:12:4.11.5,2:4:12:9.8.7,THB:13:9:12:4.11.5,(15.7,-13.24,;15.63,-11.7,;14.27,-10.99,;14.21,-9.45,;12.97,-11.81,;12.43,-13.28,;10.71,-12.94,;11,-11.36,;10.6,-10.61,;9.33,-10.6,;10.05,-12.1,;11.86,-12.44,;9.52,-13.57,;7.79,-10.54,;7.07,-9.18,;6.97,-11.85,;5.43,-11.79,;4.62,-13.1,;5.35,-14.44,;4.54,-15.75,;2.99,-15.7,;2.27,-14.34,;3.08,-13.03,;2.31,-11.7,;7.7,-13.21,;7.64,-14.74,;9.01,-14.02,;11.29,-9.84,;12.82,-9.84,;13.59,-8.5,;12.82,-7.17,;13.58,-5.83,;15.12,-5.83,;15.88,-4.49,;17.42,-4.48,;18.19,-3.14,;19.74,-3.15,;20.51,-4.48,;20.5,-1.81,;19.72,-.49,;18.18,-.51,;17.41,.83,;17.42,-1.83,;15.88,-1.83,;11.27,-7.18,;10.51,-8.52,)| Show InChI InChI=1S/C35H35ClF3N3O4/c36-27-6-2-1-5-23(27)17-42(25-11-12-25)35(45)32-26(16-24-18-41(31(44)20-43)19-30(32)40-24)22-9-7-21(8-10-22)4-3-15-46-34-29(38)14-13-28(37)33(34)39/h1-2,5-10,13-14,24-25,30,40,43H,3-4,11-12,15-20H2 | 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 | 1.80 | 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 | |
Renin
(Homo sapiens (Human)) | BDBM50259460
((rac)-(1RS,5SR)-3-(2-Hydroxy-acetyl)-7-{4-[3-(2,3,...)Show SMILES OCC(=O)N1CC2CC(=C(C(C1)N2)C(=O)N(Cc1ccccc1Cl)C1CC1)c1ccc(CCCOc2c(F)ccc(F)c2F)cc1 |c:8,TLB:27:8:12:4.11.5,2:4:12:9.8.7,THB:13:9:12:4.11.5,(15.7,-13.24,;15.63,-11.7,;14.27,-10.99,;14.21,-9.45,;12.97,-11.81,;12.43,-13.28,;10.71,-12.94,;11,-11.36,;10.6,-10.61,;9.33,-10.6,;10.05,-12.1,;11.86,-12.44,;9.52,-13.57,;7.79,-10.54,;7.07,-9.18,;6.97,-11.85,;5.43,-11.79,;4.62,-13.1,;5.35,-14.44,;4.54,-15.75,;2.99,-15.7,;2.27,-14.34,;3.08,-13.03,;2.31,-11.7,;7.7,-13.21,;7.64,-14.74,;9.01,-14.02,;11.29,-9.84,;12.82,-9.84,;13.59,-8.5,;12.82,-7.17,;13.58,-5.83,;15.12,-5.83,;15.88,-4.49,;17.42,-4.48,;18.19,-3.14,;19.74,-3.15,;20.51,-4.48,;20.5,-1.81,;19.72,-.49,;18.18,-.51,;17.41,.83,;17.42,-1.83,;15.88,-1.83,;11.27,-7.18,;10.51,-8.52,)| Show InChI InChI=1S/C35H35ClF3N3O4/c36-27-6-2-1-5-23(27)17-42(25-11-12-25)35(45)32-26(16-24-18-41(31(44)20-43)19-30(32)40-24)22-9-7-21(8-10-22)4-3-15-46-34-29(38)14-13-28(37)33(34)39/h1-2,5-10,13-14,24-25,30,40,43H,3-4,11-12,15-20H2 | 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 | 356 | 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 | |