Found 2 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50259448' 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)) | BDBM50259448
((1R,5S)-3-Acetyl-7-{4-[2-(3-chloro-phenoxy)-ethoxy...)Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2cccc(Cl)c2)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,(15.38,-10.7,;14.01,-9.98,;13.95,-8.44,;12.71,-10.81,;12.17,-12.28,;10.45,-11.94,;10.83,-10.38,;10.36,-9.56,;9.07,-9.59,;9.79,-11.1,;11.6,-11.43,;9.26,-12.57,;7.53,-9.54,;6.81,-8.18,;6.72,-10.84,;5.18,-10.79,;4.36,-12.09,;5.09,-13.44,;4.28,-14.75,;2.73,-14.69,;2.01,-13.33,;.47,-13.28,;2.83,-12.03,;2.11,-10.67,;7.44,-12.2,;7.39,-13.74,;8.75,-13.02,;11.03,-8.83,;12.57,-8.83,;13.33,-7.5,;12.56,-6.17,;13.32,-4.83,;14.86,-4.82,;15.63,-3.48,;17.17,-3.48,;17.93,-2.14,;17.16,-.82,;17.92,.5,;19.47,.52,;20.24,-.81,;21.73,-1.21,;19.48,-2.14,;11.01,-6.18,;10.25,-7.51,)| Show InChI InChI=1S/C34H34Cl3N3O4/c1-21(41)39-19-25-17-29(22-8-12-27(13-9-22)43-14-15-44-28-6-3-5-24(35)16-28)32(31(20-39)38-25)34(42)40(26-10-11-26)18-23-4-2-7-30(36)33(23)37/h2-9,12-13,16,25-26,31,38H,10-11,14-15,17-20H2,1H3/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 | 10 | 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)) | BDBM50259448
((1R,5S)-3-Acetyl-7-{4-[2-(3-chloro-phenoxy)-ethoxy...)Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2cccc(Cl)c2)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,(15.38,-10.7,;14.01,-9.98,;13.95,-8.44,;12.71,-10.81,;12.17,-12.28,;10.45,-11.94,;10.83,-10.38,;10.36,-9.56,;9.07,-9.59,;9.79,-11.1,;11.6,-11.43,;9.26,-12.57,;7.53,-9.54,;6.81,-8.18,;6.72,-10.84,;5.18,-10.79,;4.36,-12.09,;5.09,-13.44,;4.28,-14.75,;2.73,-14.69,;2.01,-13.33,;.47,-13.28,;2.83,-12.03,;2.11,-10.67,;7.44,-12.2,;7.39,-13.74,;8.75,-13.02,;11.03,-8.83,;12.57,-8.83,;13.33,-7.5,;12.56,-6.17,;13.32,-4.83,;14.86,-4.82,;15.63,-3.48,;17.17,-3.48,;17.93,-2.14,;17.16,-.82,;17.92,.5,;19.47,.52,;20.24,-.81,;21.73,-1.21,;19.48,-2.14,;11.01,-6.18,;10.25,-7.51,)| Show InChI InChI=1S/C34H34Cl3N3O4/c1-21(41)39-19-25-17-29(22-8-12-27(13-9-22)43-14-15-44-28-6-3-5-24(35)16-28)32(31(20-39)38-25)34(42)40(26-10-11-26)18-23-4-2-7-30(36)33(23)37/h2-9,12-13,16,25-26,31,38H,10-11,14-15,17-20H2,1H3/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 | 1.10E+3 | 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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