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BDBM50328916 (3R,4S)-4-(6-((3-(2-chloro-3,6-difluorophenyl)isoxazol-5-yl)methoxy)pyridin-3-yl)-N-(2-chloro-5-(2-methoxyethyl)benzyl)-N-cyclopropylpiperidine-3-carboxamide::CHEMBL1269754

SMILES: COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(no3)-c3c(F)ccc(F)c3Cl)nc2)c1

InChI Key: InChIKey=NWBHPVPAOTWCAU-FTJBHMTQSA-N

Data: 2 IC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50328916   
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))
BDBM50328916
PNG
((3R,4S)-4-(6-((3-(2-chloro-3,6-difluorophenyl)isox...)
Show SMILES COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(no3)-c3c(F)ccc(F)c3Cl)nc2)c1 |r|
Show InChI InChI=1S/C34H34Cl2F2N4O4/c1-44-13-11-20-2-6-27(35)22(14-20)18-42(23-4-5-23)34(43)26-17-39-12-10-25(26)21-3-9-31(40-16-21)45-19-24-15-30(41-46-24)32-28(37)7-8-29(38)33(32)36/h2-3,6-9,14-16,23,25-26,39H,4-5,10-13,17-19H2,1H3/t25-,26+/m1/s1
PDB
MMDB

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.600n/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
Renin


(Homo sapiens (Human))
BDBM50328916
PNG
((3R,4S)-4-(6-((3-(2-chloro-3,6-difluorophenyl)isox...)
Show SMILES COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(no3)-c3c(F)ccc(F)c3Cl)nc2)c1 |r|
Show InChI InChI=1S/C34H34Cl2F2N4O4/c1-44-13-11-20-2-6-27(35)22(14-20)18-42(23-4-5-23)34(43)26-17-39-12-10-25(26)21-3-9-31(40-16-21)45-19-24-15-30(41-46-24)32-28(37)7-8-29(38)33(32)36/h2-3,6-9,14-16,23,25-26,39H,4-5,10-13,17-19H2,1H3/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 0.0500n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 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