Found 2 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50259455' 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)) | BDBM50259455
((1R,5S)-3-Acetyl-7-{4-[2-(3-chloro-2,6-difluoro-ph...)Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2c(F)ccc(Cl)c2F)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,(13.85,-9.05,;12.48,-8.33,;12.42,-6.8,;11.18,-9.16,;10.64,-10.63,;8.92,-10.29,;9.37,-8.92,;8.79,-7.93,;7.54,-7.95,;8.26,-9.45,;10.07,-9.78,;7.73,-10.92,;6,-7.89,;5.28,-6.53,;5.19,-9.19,;3.65,-9.14,;2.83,-10.44,;3.56,-11.79,;2.75,-13.1,;1.2,-13.05,;.48,-11.68,;-1.06,-11.63,;1.29,-10.38,;.58,-9.02,;5.91,-10.55,;5.86,-12.09,;7.22,-11.37,;9.5,-7.18,;11.04,-7.18,;11.8,-5.85,;11.03,-4.52,;11.79,-3.18,;13.33,-3.17,;14.1,-1.83,;15.64,-1.83,;16.4,-.49,;17.95,-.49,;18.72,-1.83,;18.71,.84,;17.94,2.17,;16.39,2.15,;15.61,3.48,;15.63,.83,;14.09,.82,;9.48,-4.53,;8.72,-5.86,)| Show InChI InChI=1S/C34H32Cl3F2N3O4/c1-19(43)41-17-22-15-25(20-5-9-24(10-6-20)45-13-14-46-33-28(38)12-11-27(36)32(33)39)30(29(18-41)40-22)34(44)42(23-7-8-23)16-21-3-2-4-26(35)31(21)37/h2-6,9-12,22-23,29,40H,7-8,13-18H2,1H3/t22-,29-/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 | 1.5 | 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)) | BDBM50259455
((1R,5S)-3-Acetyl-7-{4-[2-(3-chloro-2,6-difluoro-ph...)Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2c(F)ccc(Cl)c2F)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,(13.85,-9.05,;12.48,-8.33,;12.42,-6.8,;11.18,-9.16,;10.64,-10.63,;8.92,-10.29,;9.37,-8.92,;8.79,-7.93,;7.54,-7.95,;8.26,-9.45,;10.07,-9.78,;7.73,-10.92,;6,-7.89,;5.28,-6.53,;5.19,-9.19,;3.65,-9.14,;2.83,-10.44,;3.56,-11.79,;2.75,-13.1,;1.2,-13.05,;.48,-11.68,;-1.06,-11.63,;1.29,-10.38,;.58,-9.02,;5.91,-10.55,;5.86,-12.09,;7.22,-11.37,;9.5,-7.18,;11.04,-7.18,;11.8,-5.85,;11.03,-4.52,;11.79,-3.18,;13.33,-3.17,;14.1,-1.83,;15.64,-1.83,;16.4,-.49,;17.95,-.49,;18.72,-1.83,;18.71,.84,;17.94,2.17,;16.39,2.15,;15.61,3.48,;15.63,.83,;14.09,.82,;9.48,-4.53,;8.72,-5.86,)| Show InChI InChI=1S/C34H32Cl3F2N3O4/c1-19(43)41-17-22-15-25(20-5-9-24(10-6-20)45-13-14-46-33-28(38)12-11-27(36)32(33)39)30(29(18-41)40-22)34(44)42(23-7-8-23)16-21-3-2-4-26(35)31(21)37/h2-6,9-12,22-23,29,40H,7-8,13-18H2,1H3/t22-,29-/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 | 101 | 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) |
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