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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50328904'   
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))
BDBM50328904
PNG
((3R,4S)-N-(2-chloro-5-(3-methoxypropyl)benzyl)-N-c...)
Show SMILES COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)c1 |r|
Show InChI InChI=1S/C34H40Cl3N3O4/c1-22-16-30(36)33(31(37)17-22)44-15-14-43-32-10-6-24(19-39-32)27-11-12-38-20-28(27)34(41)40(26-7-8-26)21-25-18-23(4-3-13-42-2)5-9-29(25)35/h5-6,9-10,16-19,26-28,38H,3-4,7-8,11-15,20-21H2,1-2H3/t27-,28+/m1/s1
PDB
MMDB

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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 buffer


Bioorg Med Chem Lett 20: 6291-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.087
BindingDB Entry DOI: 10.7270/Q2H70G2C
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50328904
PNG
((3R,4S)-N-(2-chloro-5-(3-methoxypropyl)benzyl)-N-c...)
Show SMILES COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)c1 |r|
Show InChI InChI=1S/C34H40Cl3N3O4/c1-22-16-30(36)33(31(37)17-22)44-15-14-43-32-10-6-24(19-39-32)27-11-12-38-20-28(27)34(41)40(26-7-8-26)21-25-18-23(4-3-13-42-2)5-9-29(25)35/h5-6,9-10,16-19,26-28,38H,3-4,7-8,11-15,20-21H2,1-2H3/t27-,28+/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 3.60n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


Bioorg Med Chem Lett 20: 6291-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.087
BindingDB Entry DOI: 10.7270/Q2H70G2C
More data for this
Ligand-Target Pair
3D
3D Structure (docked)