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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50328875'   
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))
BDBM50328875
PNG
((3R,4S)-N-(5-(2-(2-tert-butoxyacetamido)ethyl)-2-c...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cc2)[C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CCNC(=O)COC(C)(C)C)ccc2Cl)C2CC2)c(Cl)c1 |r|
Show InChI InChI=1S/C39H48Cl3N3O5/c1-25-19-34(41)37(35(42)20-25)49-18-17-48-30-10-6-27(7-11-30)31-14-15-43-22-32(31)38(47)45(29-8-9-29)23-28-21-26(5-12-33(28)40)13-16-44-36(46)24-50-39(2,3)4/h5-7,10-12,19-21,29,31-32,43H,8-9,13-18,22-24H2,1-4H3,(H,44,46)/t31-,32+/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.260n/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
Renin


(Homo sapiens (Human))
BDBM50328875
PNG
((3R,4S)-N-(5-(2-(2-tert-butoxyacetamido)ethyl)-2-c...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cc2)[C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CCNC(=O)COC(C)(C)C)ccc2Cl)C2CC2)c(Cl)c1 |r|
Show InChI InChI=1S/C39H48Cl3N3O5/c1-25-19-34(41)37(35(42)20-25)49-18-17-48-30-10-6-27(7-11-30)31-14-15-43-22-32(31)38(47)45(29-8-9-29)23-28-21-26(5-12-33(28)40)13-16-44-36(46)24-50-39(2,3)4/h5-7,10-12,19-21,29,31-32,43H,8-9,13-18,22-24H2,1-4H3,(H,44,46)/t31-,32+/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 3.70n/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