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BDBM50328919 (3R,4S)-N-(2-chloro-5-(2-methoxyethyl)benzyl)-N-cyclopropyl-4-(6-((R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl)pyridin-3-yl)piperidine-3-carboxamide::CHEMBL1269757

SMILES: COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(nc2)N2CC[C@H](C2)Oc2c(Cl)cc(C)cc2Cl)c1

InChI Key: InChIKey=IZSGQPAFIIQCJJ-NLDZOOGBSA-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 = 50328919   
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))
BDBM50328919
PNG
((3R,4S)-N-(2-chloro-5-(2-methoxyethyl)benzyl)-N-cy...)
Show SMILES COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(nc2)N2CC[C@H](C2)Oc2c(Cl)cc(C)cc2Cl)c1 |r|
Show InChI InChI=1S/C35H41Cl3N4O3/c1-22-15-31(37)34(32(38)16-22)45-27-10-13-41(21-27)33-8-4-24(18-40-33)28-9-12-39-19-29(28)35(43)42(26-5-6-26)20-25-17-23(11-14-44-2)3-7-30(25)36/h3-4,7-8,15-18,26-29,39H,5-6,9-14,19-21H2,1-2H3/t27-,28-,29+/m1/s1
PDB
MMDB

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UniProtKB/SwissProt

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DrugBank
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.90n/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))
BDBM50328919
PNG
((3R,4S)-N-(2-chloro-5-(2-methoxyethyl)benzyl)-N-cy...)
Show SMILES COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(nc2)N2CC[C@H](C2)Oc2c(Cl)cc(C)cc2Cl)c1 |r|
Show InChI InChI=1S/C35H41Cl3N4O3/c1-22-15-31(37)34(32(38)16-22)45-27-10-13-41(21-27)33-8-4-24(18-40-33)28-9-12-39-19-29(28)35(43)42(26-5-6-26)20-25-17-23(11-14-44-2)3-7-30(25)36/h3-4,7-8,15-18,26-29,39H,5-6,9-14,19-21H2,1-2H3/t27-,28-,29+/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 0.120n/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