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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50328908'   
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))
BDBM50328908
PNG
(CHEMBL1269746 | methyl 4-chloro-3-(((3R,4S)-N-cycl...)
Show SMILES COC(=O)NCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)c1 |r|
Show InChI InChI=1S/C33H37Cl3N4O5/c1-20-13-28(35)31(29(36)14-20)45-12-11-44-30-8-4-22(17-38-30)25-9-10-37-18-26(25)32(41)40(24-5-6-24)19-23-15-21(3-7-27(23)34)16-39-33(42)43-2/h3-4,7-8,13-15,17,24-26,37H,5-6,9-12,16,18-19H2,1-2H3,(H,39,42)/t25-,26+/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0500n/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))
BDBM50328908
PNG
(CHEMBL1269746 | methyl 4-chloro-3-(((3R,4S)-N-cycl...)
Show SMILES COC(=O)NCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)c1 |r|
Show InChI InChI=1S/C33H37Cl3N4O5/c1-20-13-28(35)31(29(36)14-20)45-12-11-44-30-8-4-22(17-38-30)25-9-10-37-18-26(25)32(41)40(24-5-6-24)19-23-15-21(3-7-27(23)34)16-39-33(42)43-2/h3-4,7-8,13-15,17,24-26,37H,5-6,9-12,16,18-19H2,1-2H3,(H,39,42)/t25-,26+/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 2.10n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


Bioorg Med Chem Lett 20: 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)