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BDBM50328924 (3S,4R)-N-(2-chloro-5-(2-methoxyethyl)benzyl)-N-cyclopropyl-4-(6-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)pyridin-3-yl)-4-hydroxypiperidine-3-carboxamide::(3S,4R)-N-[2-chloro-5-(2-methoxyethyl)benzyl]-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}-4-hydroxypiperidine-3-carboxamide::CHEMBL1234078

SMILES: COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)c1

InChI Key: InChIKey=ACRSSIRQZLKXJN-OPPWMOPSNA-N

Data: 2 IC50

PDB links: 1 PDB ID matches this monomer.

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 = 50328924   
Target
(Institution)
LigandTarget
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))
BDBM50328924
PNG
((3S,4R)-N-(2-chloro-5-(2-methoxyethyl)benzyl)-N-cy...)
Show SMILES COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)c1 |r|
Show InChI InChI=1/C33H38Cl3N3O5/c1-21-15-28(35)31(29(36)16-21)44-14-13-43-30-8-4-24(18-38-30)33(41)10-11-37-19-26(33)32(40)39(25-5-6-25)20-23-17-22(9-12-42-2)3-7-27(23)34/h3-4,7-8,15-18,25-26,37,41H,5-6,9-14,19-20H2,1-2H3/t26-,33+/s2
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PC cid
PC sid
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Similars

AffyNet 
MMDB
PDB
Article
PubMed
n/an/a 3.80n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (human))
BDBM50328924
PNG
((3S,4R)-N-(2-chloro-5-(2-methoxyethyl)benzyl)-N-cy...)
Show SMILES COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)c1 |r|
Show InChI InChI=1/C33H38Cl3N3O5/c1-21-15-28(35)31(29(36)16-21)44-14-13-43-30-8-4-24(18-38-30)33(41)10-11-37-19-26(33)32(40)39(25-5-6-25)20-23-17-22(9-12-42-2)3-7-27(23)34/h3-4,7-8,15-18,25-26,37,41H,5-6,9-14,19-20H2,1-2H3/t26-,33+/s2
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
MMDB
PDB
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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)