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BDBM50314648 3-amino-N-(2-chloro-5-(2-methoxyethyl)benzyl)-N-cyclopropyl-2-(4-(3-(2,6-dichloro-4-methylphenoxy)propyl)benzyl)propanamide::CHEMBL1092187

SMILES: COCCc1ccc(Cl)c(CN(C2CC2)C(=O)C(CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)c1

InChI Key: InChIKey=FLBRXCIMTTVIKZ-UHFFFAOYSA-N

Data: 2 IC50

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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50314648   
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))
BDBM50314648
PNG
(3-amino-N-(2-chloro-5-(2-methoxyethyl)benzyl)-N-cy...)
Show SMILES COCCc1ccc(Cl)c(CN(C2CC2)C(=O)C(CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)c1
Show InChI InChI=1S/C33H39Cl3N2O3/c1-22-16-30(35)32(31(36)17-22)41-14-3-4-23-5-7-24(8-6-23)18-26(20-37)33(39)38(28-10-11-28)21-27-19-25(13-15-40-2)9-12-29(27)34/h5-9,12,16-17,19,26,28H,3-4,10-11,13-15,18,20-21,37H2,1-2H3
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.190n/an/an/an/a7.4n/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in PBS buffer at pH 7.4


Bioorg Med Chem Lett 20: 2204-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.036
BindingDB Entry DOI: 10.7270/Q2W37WGD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50314648
PNG
(3-amino-N-(2-chloro-5-(2-methoxyethyl)benzyl)-N-cy...)
Show SMILES COCCc1ccc(Cl)c(CN(C2CC2)C(=O)C(CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)c1
Show InChI InChI=1S/C33H39Cl3N2O3/c1-22-16-30(35)32(31(36)17-22)41-14-3-4-23-5-7-24(8-6-23)18-26(20-37)33(39)38(28-10-11-28)21-27-19-25(13-15-40-2)9-12-29(27)34/h5-9,12,16-17,19,26,28H,3-4,10-11,13-15,18,20-21,37H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in human citrated-plasma


Bioorg Med Chem Lett 20: 2204-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.036
BindingDB Entry DOI: 10.7270/Q2W37WGD
More data for this
Ligand-Target Pair