new BindingDB logo
myBDB logout

BDBM50328867 CHEMBL1269698::rac-5-chloro-4-((N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)phenyl)piperidine-3-carboxamido)methyl)-2-(3-methoxypropyl)pyridine 1-oxide

SMILES: COCCCc1cc(CN(C2CC2)C(=O)C2CNCCC2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(Cl)c[n+]1[O-]

InChI Key: InChIKey=XRZNDNRJEXKCKQ-UHFFFAOYSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50328867   
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))
BDBM50328867
PNG
(CHEMBL1269698 | rac-5-chloro-4-((N-cyclopropyl-4-(...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)C2CNCCC2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(Cl)c[n+]1[O-]
Show InChI InChI=1S/C34H40Cl3N3O5/c1-22-16-30(35)33(31(36)17-22)45-15-14-44-27-9-5-23(6-10-27)28-11-12-38-19-29(28)34(41)39(25-7-8-25)20-24-18-26(4-3-13-43-2)40(42)21-32(24)37/h5-6,9-10,16-18,21,25,28-29,38H,3-4,7-8,11-15,19-20H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0400n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


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))
BDBM50328867
PNG
(CHEMBL1269698 | rac-5-chloro-4-((N-cyclopropyl-4-(...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)C2CNCCC2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(Cl)c[n+]1[O-]
Show InChI InChI=1S/C34H40Cl3N3O5/c1-22-16-30(35)33(31(36)17-22)45-15-14-44-27-9-5-23(6-10-27)28-11-12-38-19-29(28)34(41)39(25-7-8-25)20-24-18-26(4-3-13-43-2)40(42)21-32(24)37/h5-6,9-10,16-18,21,25,28-29,38H,3-4,7-8,11-15,19-20H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.5n/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