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BDBM50328907 (3R,4S)-N-(2-chloro-5-((3,3,3-trifluoropropanamido)methyl)benzyl)-N-cyclopropyl-4-(6-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)pyridin-3-yl)piperidine-3-carboxamide::CHEMBL1269745

SMILES: Cc1cc(Cl)c(OCCOc2ccc(cn2)[C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CNC(=O)CC(F)(F)F)ccc2Cl)C2CC2)c(Cl)c1

InChI Key: InChIKey=GZQYUIFEHOFDNJ-FTJBHMTQSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50328907   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Renin


(Homo sapiens (Human))
BDBM50328907
PNG
((3R,4S)-N-(2-chloro-5-((3,3,3-trifluoropropanamido...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cn2)[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/C34H36Cl3F3N4O4/c1-20-12-28(36)32(29(37)13-20)48-11-10-47-31-7-3-22(17-43-31)25-8-9-41-18-26(25)33(46)44(24-4-5-24)19-23-14-21(2-6-27(23)35)16-42-30(45)15-34(38,39)40/h2-3,6-7,12-14,17,24-26,41H,4-5,8-11,15-16,18-19H2,1H3,(H,42,45)/t25-,26+/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.60n/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)
Renin


(Homo sapiens (Human))
BDBM50328907
PNG
((3R,4S)-N-(2-chloro-5-((3,3,3-trifluoropropanamido...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cn2)[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/C34H36Cl3F3N4O4/c1-20-12-28(36)32(29(37)13-20)48-11-10-47-31-7-3-22(17-43-31)25-8-9-41-18-26(25)33(46)44(24-4-5-24)19-23-14-21(2-6-27(23)35)16-42-30(45)15-34(38,39)40/h2-3,6-7,12-14,17,24-26,41H,4-5,8-11,15-16,18-19H2,1H3,(H,42,45)/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 0.170n/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)