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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50328846'   
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))
BDBM50328846
PNG
((3R,4S)-N-(2-chloro-5-(2-(2,2-difluoroethylamino)e...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cc2)[C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CCNCC(F)F)ccc2Cl)C2CC2)c(Cl)c1 |r|
Show InChI InChI=1S/C35H40Cl3F2N3O3/c1-22-16-31(37)34(32(38)17-22)46-15-14-45-27-7-3-24(4-8-27)28-11-13-41-19-29(28)35(44)43(26-5-6-26)21-25-18-23(2-9-30(25)36)10-12-42-20-33(39)40/h2-4,7-9,16-18,26,28-29,33,41-42H,5-6,10-15,19-21H2,1H3/t28-,29+/m1/s1
PDB
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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: 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))
BDBM50328846
PNG
((3R,4S)-N-(2-chloro-5-(2-(2,2-difluoroethylamino)e...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cc2)[C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CCNCC(F)F)ccc2Cl)C2CC2)c(Cl)c1 |r|
Show InChI InChI=1S/C35H40Cl3F2N3O3/c1-22-16-31(37)34(32(38)17-22)46-15-14-45-27-7-3-24(4-8-27)28-11-13-41-19-29(28)35(44)43(26-5-6-26)21-25-18-23(2-9-30(25)36)10-12-42-20-33(39)40/h2-4,7-9,16-18,26,28-29,33,41-42H,5-6,10-15,19-21H2,1H3/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 3.10n/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)