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BDBM50328913 CHEMBL1269751::methyl 4-chloro-3-(((3R,4S)-4-(4-((3-(2-chloro-3,6-difluorophenyl)isoxazol-5-yl)methoxy)phenyl)-N-cyclopropylpiperidine-3-carboxamido)methyl)benzylcarbamate

SMILES: COC(=O)NCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(no3)-c3c(F)ccc(F)c3Cl)cc2)c1

InChI Key: InChIKey=KHSXQDCDBJMHDO-SXOMAYOGSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50328913   
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))
BDBM50328913
PNG
(CHEMBL1269751 | methyl 4-chloro-3-(((3R,4S)-4-(4-(...)
Show SMILES COC(=O)NCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(no3)-c3c(F)ccc(F)c3Cl)cc2)c1 |r|
Show InChI InChI=1S/C35H34Cl2F2N4O5/c1-46-35(45)41-16-20-2-9-28(36)22(14-20)18-43(23-5-6-23)34(44)27-17-40-13-12-26(27)21-3-7-24(8-4-21)47-19-25-15-31(42-48-25)32-29(38)10-11-30(39)33(32)37/h2-4,7-11,14-15,23,26-27,40H,5-6,12-13,16-19H2,1H3,(H,41,45)/t26-,27+/m1/s1
PDB
MMDB

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.900n/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))
BDBM50328913
PNG
(CHEMBL1269751 | methyl 4-chloro-3-(((3R,4S)-4-(4-(...)
Show SMILES COC(=O)NCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(no3)-c3c(F)ccc(F)c3Cl)cc2)c1 |r|
Show InChI InChI=1S/C35H34Cl2F2N4O5/c1-46-35(45)41-16-20-2-9-28(36)22(14-20)18-43(23-5-6-23)34(44)27-17-40-13-12-26(27)21-3-7-24(8-4-21)47-19-25-15-31(42-48-25)32-29(38)10-11-30(39)33(32)37/h2-4,7-11,14-15,23,26-27,40H,5-6,12-13,16-19H2,1H3,(H,41,45)/t26-,27+/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 0.150n/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