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BDBM50328906 (3R,4S)-N-(5-(2-acetamidoethyl)-2-chlorobenzyl)-N-cyclopropyl-4-(6-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)pyridin-3-yl)piperidine-3-carboxamide::CHEMBL1269744

SMILES: CC(=O)NCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)c1

InChI Key: InChIKey=XLGOYEKHMOPYTH-IZLXSDGUSA-N

Data: 2 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50328906   
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))
BDBM50328906
PNG
((3R,4S)-N-(5-(2-acetamidoethyl)-2-chlorobenzyl)-N-...)
Show SMILES CC(=O)NCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)c1 |r|
Show InChI InChI=1S/C34H39Cl3N4O4/c1-21-15-30(36)33(31(37)16-21)45-14-13-44-32-8-4-24(18-40-32)27-10-11-38-19-28(27)34(43)41(26-5-6-26)20-25-17-23(3-7-29(25)35)9-12-39-22(2)42/h3-4,7-8,15-18,26-28,38H,5-6,9-14,19-20H2,1-2H3,(H,39,42)/t27-,28+/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
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50328906
PNG
((3R,4S)-N-(5-(2-acetamidoethyl)-2-chlorobenzyl)-N-...)
Show SMILES CC(=O)NCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)c1 |r|
Show InChI InChI=1S/C34H39Cl3N4O4/c1-21-15-30(36)33(31(37)16-21)45-14-13-44-32-8-4-24(18-40-32)27-10-11-38-19-28(27)34(43)41(26-5-6-26)20-25-17-23(3-7-29(25)35)9-12-39-22(2)42/h3-4,7-8,15-18,26-28,38H,5-6,9-14,19-20H2,1-2H3,(H,39,42)/t27-,28+/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 0.0800n/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)