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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50328859'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Renin


(Homo sapiens (Human))
BDBM50328859
PNG
((3R,4S)-N-(5-(acetamidomethyl)-2-chlorobenzyl)-N-c...)
Show SMILES CC(=O)NCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r|
Show InChI InChI=1S/C34H38Cl3N3O4/c1-21-15-31(36)33(32(37)16-21)44-14-13-43-27-8-4-24(5-9-27)28-11-12-38-19-29(28)34(42)40(26-6-7-26)20-25-17-23(3-10-30(25)35)18-39-22(2)41/h3-5,8-10,15-17,26,28-29,38H,6-7,11-14,18-20H2,1-2H3,(H,39,41)/t28-,29+/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.160n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


Bioorg Med Chem Lett 20: 6286-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.086
BindingDB Entry DOI: 10.7270/Q2WD40T3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50328859
PNG
((3R,4S)-N-(5-(acetamidomethyl)-2-chlorobenzyl)-N-c...)
Show SMILES CC(=O)NCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r|
Show InChI InChI=1S/C34H38Cl3N3O4/c1-21-15-31(36)33(32(37)16-21)44-14-13-43-27-8-4-24(5-9-27)28-11-12-38-19-29(28)34(42)40(26-6-7-26)20-25-17-23(3-10-30(25)35)18-39-22(2)41/h3-5,8-10,15-17,26,28-29,38H,6-7,11-14,18-20H2,1-2H3,(H,39,41)/t28-,29+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.10n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


Bioorg Med Chem Lett 20: 6286-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.086
BindingDB Entry DOI: 10.7270/Q2WD40T3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)