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BDBM50328873 (3R,4S)-N-(2-chloro-5-(propionamidomethyl)benzyl)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)phenyl)piperidine-3-carboxamide::CHEMBL1269689

SMILES: CCC(=O)NCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1

InChI Key: InChIKey=UTYQSDDNHNQDOZ-WDYNHAJCSA-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 = 50328873   
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))
BDBM50328873
PNG
((3R,4S)-N-(2-chloro-5-(propionamidomethyl)benzyl)-...)
Show SMILES CCC(=O)NCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r|
Show InChI InChI=1S/C35H40Cl3N3O4/c1-3-33(42)40-19-23-4-11-30(36)25(18-23)21-41(26-7-8-26)35(43)29-20-39-13-12-28(29)24-5-9-27(10-6-24)44-14-15-45-34-31(37)16-22(2)17-32(34)38/h4-6,9-11,16-18,26,28-29,39H,3,7-8,12-15,19-21H2,1-2H3,(H,40,42)/t28-,29+/m1/s1
PDB
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.130n/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
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50328873
PNG
((3R,4S)-N-(2-chloro-5-(propionamidomethyl)benzyl)-...)
Show SMILES CCC(=O)NCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r|
Show InChI InChI=1S/C35H40Cl3N3O4/c1-3-33(42)40-19-23-4-11-30(36)25(18-23)21-41(26-7-8-26)35(43)29-20-39-13-12-28(29)24-5-9-27(10-6-24)44-14-15-45-34-31(37)16-22(2)17-32(34)38/h4-6,9-11,16-18,26,28-29,39H,3,7-8,12-15,19-21H2,1-2H3,(H,40,42)/t28-,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 4.60n/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
3D
3D Structure (docked)