new BindingDB logo
myBDB logout

BDBM50340411 (3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)phenyl)-N-(3-(2-hydroxy-2-methylpropoxy)-5-(3-methoxypropyl)benzyl)piperidine-3-carboxamide::CHEMBL1761523

SMILES: COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCC(C)(C)O)c1

InChI Key: InChIKey=VHSIEYYFBUUDJV-NOCHOARKSA-N

Data: 1 KI  4 IC50

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 5 hits for monomerid = 50340411   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50340411
PNG
((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-meth...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCC(C)(C)O)c1 |r|
Show InChI InChI=1S/C39H50Cl2N2O6/c1-26-18-35(40)37(36(41)19-26)48-17-16-47-31-11-7-29(8-12-31)33-13-14-42-23-34(33)38(44)43(30-9-10-30)24-28-20-27(6-5-15-46-4)21-32(22-28)49-25-39(2,3)45/h7-8,11-12,18-22,30,33-34,42,45H,5-6,9-10,13-17,23-25H2,1-4H3/t33-,34+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
130n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50340411
PNG
((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-meth...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCC(C)(C)O)c1 |r|
Show InChI InChI=1S/C39H50Cl2N2O6/c1-26-18-35(40)37(36(41)19-26)48-17-16-47-31-11-7-29(8-12-31)33-13-14-42-23-34(33)38(44)43(30-9-10-30)24-28-20-27(6-5-15-46-4)21-32(22-28)49-25-39(2,3)45/h7-8,11-12,18-22,30,33-34,42,45H,5-6,9-10,13-17,23-25H2,1-4H3/t33-,34+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 10.6n/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 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50340411
PNG
((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-meth...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCC(C)(C)O)c1 |r|
Show InChI InChI=1S/C39H50Cl2N2O6/c1-26-18-35(40)37(36(41)19-26)48-17-16-47-31-11-7-29(8-12-31)33-13-14-42-23-34(33)38(44)43(30-9-10-30)24-28-20-27(6-5-15-46-4)21-32(22-28)49-25-39(2,3)45/h7-8,11-12,18-22,30,33-34,42,45H,5-6,9-10,13-17,23-25H2,1-4H3/t33-,34+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 5.60E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 in human liver microsomes assessed as formation of 6beta-hydroxy-testosterone using testosterone as substrate by high thro...


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50340411
PNG
((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-meth...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCC(C)(C)O)c1 |r|
Show InChI InChI=1S/C39H50Cl2N2O6/c1-26-18-35(40)37(36(41)19-26)48-17-16-47-31-11-7-29(8-12-31)33-13-14-42-23-34(33)38(44)43(30-9-10-30)24-28-20-27(6-5-15-46-4)21-32(22-28)49-25-39(2,3)45/h7-8,11-12,18-22,30,33-34,42,45H,5-6,9-10,13-17,23-25H2,1-4H3/t33-,34+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 in human liver microsomes assessed as formation of 6beta-hydroxy-testosterone using testosterone as substrate by high thro...


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50340411
PNG
((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-meth...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCC(C)(C)O)c1 |r|
Show InChI InChI=1S/C39H50Cl2N2O6/c1-26-18-35(40)37(36(41)19-26)48-17-16-47-31-11-7-29(8-12-31)33-13-14-42-23-34(33)38(44)43(30-9-10-30)24-28-20-27(6-5-15-46-4)21-32(22-28)49-25-39(2,3)45/h7-8,11-12,18-22,30,33-34,42,45H,5-6,9-10,13-17,23-25H2,1-4H3/t33-,34+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 0.0970n/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 using tetradecapeptide at pH 7.4


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair