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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50328860'   
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))
BDBM50328860
PNG
((3R,4S)-N-(2-chloro-5-((3,3,3-trifluoropropanamido...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cc2)[C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CNC(=O)CC(F)(F)F)ccc2Cl)C2CC2)c(Cl)c1 |r|
Show InChI InChI=1S/C35H37Cl3F3N3O4/c1-21-14-30(37)33(31(38)15-21)48-13-12-47-26-7-3-23(4-8-26)27-10-11-42-19-28(27)34(46)44(25-5-6-25)20-24-16-22(2-9-29(24)36)18-43-32(45)17-35(39,40)41/h2-4,7-9,14-16,25,27-28,42H,5-6,10-13,17-20H2,1H3,(H,43,45)/t27-,28+/m1/s1
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n/an/a 0.270n/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
Renin


(Homo sapiens (Human))
BDBM50328860
PNG
((3R,4S)-N-(2-chloro-5-((3,3,3-trifluoropropanamido...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cc2)[C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CNC(=O)CC(F)(F)F)ccc2Cl)C2CC2)c(Cl)c1 |r|
Show InChI InChI=1S/C35H37Cl3F3N3O4/c1-21-14-30(37)33(31(38)15-21)48-13-12-47-26-7-3-23(4-8-26)27-10-11-42-19-28(27)34(46)44(25-5-6-25)20-24-16-22(2-9-29(24)36)18-43-32(45)17-35(39,40)41/h2-4,7-9,14-16,25,27-28,42H,5-6,10-13,17-20H2,1H3,(H,43,45)/t27-,28+/m1/s1
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n/an/a 0.380n/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))
BDBM50328860
PNG
((3R,4S)-N-(2-chloro-5-((3,3,3-trifluoropropanamido...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cc2)[C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CNC(=O)CC(F)(F)F)ccc2Cl)C2CC2)c(Cl)c1 |r|
Show InChI InChI=1S/C35H37Cl3F3N3O4/c1-21-14-30(37)33(31(38)15-21)48-13-12-47-26-7-3-23(4-8-26)27-10-11-42-19-28(27)34(46)44(25-5-6-25)20-24-16-22(2-9-29(24)36)18-43-32(45)17-35(39,40)41/h2-4,7-9,14-16,25,27-28,42H,5-6,10-13,17-20H2,1H3,(H,43,45)/t27-,28+/m1/s1
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n/an/a 6.90n/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))
BDBM50328860
PNG
((3R,4S)-N-(2-chloro-5-((3,3,3-trifluoropropanamido...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cc2)[C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CNC(=O)CC(F)(F)F)ccc2Cl)C2CC2)c(Cl)c1 |r|
Show InChI InChI=1S/C35H37Cl3F3N3O4/c1-21-14-30(37)33(31(38)15-21)48-13-12-47-26-7-3-23(4-8-26)27-10-11-42-19-28(27)34(46)44(25-5-6-25)20-24-16-22(2-9-29(24)36)18-43-32(45)17-35(39,40)41/h2-4,7-9,14-16,25,27-28,42H,5-6,10-13,17-20H2,1H3,(H,43,45)/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 6.90n/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