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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50328910'   
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))
BDBM50328910
PNG
(5-chloro-4-(((3R,4S)-N-cyclopropyl-4-(6-(2-(2,6-di...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)c(Cl)c[n+]1[O-] |r|
Show InChI InChI=1S/C33H39Cl3N4O5/c1-21-14-28(34)32(29(35)15-21)45-13-12-44-31-8-5-22(17-38-31)26-9-10-37-18-27(26)33(41)39(24-6-7-24)19-23-16-25(4-3-11-43-2)40(42)20-30(23)36/h5,8,14-17,20,24,26-27,37H,3-4,6-7,9-13,18-19H2,1-2H3/t26-,27+/m1/s1
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0800n/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))
BDBM50328910
PNG
(5-chloro-4-(((3R,4S)-N-cyclopropyl-4-(6-(2-(2,6-di...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)c(Cl)c[n+]1[O-] |r|
Show InChI InChI=1S/C33H39Cl3N4O5/c1-21-14-28(34)32(29(35)15-21)45-13-12-44-31-8-5-22(17-38-31)26-9-10-37-18-27(26)33(41)39(24-6-7-24)19-23-16-25(4-3-11-43-2)40(42)20-30(23)36/h5,8,14-17,20,24,26-27,37H,3-4,6-7,9-13,18-19H2,1-2H3/t26-,27+/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 0.5n/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)