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BDBM50328923 5-chloro-4-(((3R,4S)-N-cyclopropyl-4-(6-((S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl)pyridin-3-yl)piperidine-3-carboxamido)methyl)-2-(3-methoxypropyl)pyridine 1-oxide::CHEMBL1269761

SMILES: COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(nc2)N2CC[C@@H](C2)Oc2c(Cl)cc(C)cc2Cl)c(Cl)c[n+]1[O-]

InChI Key: InChIKey=AFFAQTIQURLOEQ-NHKHRBQYSA-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 = 50328923   
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))
BDBM50328923
PNG
(5-chloro-4-(((3R,4S)-N-cyclopropyl-4-(6-((S)-3-(2,...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(nc2)N2CC[C@@H](C2)Oc2c(Cl)cc(C)cc2Cl)c(Cl)c[n+]1[O-] |r|
Show InChI InChI=1S/C35H42Cl3N5O4/c1-22-14-30(36)34(31(37)15-22)47-27-10-12-41(20-27)33-8-5-23(17-40-33)28-9-11-39-18-29(28)35(44)42(25-6-7-25)19-24-16-26(4-3-13-46-2)43(45)21-32(24)38/h5,8,14-17,21,25,27-29,39H,3-4,6-7,9-13,18-20H2,1-2H3/t27-,28+,29-/m0/s1
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1n/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))
BDBM50328923
PNG
(5-chloro-4-(((3R,4S)-N-cyclopropyl-4-(6-((S)-3-(2,...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(nc2)N2CC[C@@H](C2)Oc2c(Cl)cc(C)cc2Cl)c(Cl)c[n+]1[O-] |r|
Show InChI InChI=1S/C35H42Cl3N5O4/c1-22-14-30(36)34(31(37)15-22)47-27-10-12-41(20-27)33-8-5-23(17-40-33)28-9-11-39-18-29(28)35(44)42(25-6-7-25)19-24-16-26(4-3-13-46-2)43(45)21-32(24)38/h5,8,14-17,21,25,27-29,39H,3-4,6-7,9-13,18-20H2,1-2H3/t27-,28+,29-/m0/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 0.100n/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