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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Prostaglandin E2 receptor EP4 subtype' and Ligand = 'BDBM50335988'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50335988
PNG
(CHEMBL1669010 | N-(1-(4-(4,9-diethoxy-1-oxo-1H-ben...)
Show SMILES CCOc1c2CN(C(=O)c2c(OCC)c2ccccc12)c1ccc(CC2(CC2)NC(=O)NS(=O)(=O)c2ccccc2C)cc1C
Show InChI InChI=1S/C35H37N3O6S/c1-5-43-31-25-12-8-9-13-26(25)32(44-6-2)30-27(31)21-38(33(30)39)28-16-15-24(19-23(28)4)20-35(17-18-35)36-34(40)37-45(41,42)29-14-10-7-11-22(29)3/h7-16,19H,5-6,17-18,20-21H2,1-4H3,(H2,36,37,40)
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0.230n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay


Bioorg Med Chem Lett 21: 1041-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.014
BindingDB Entry DOI: 10.7270/Q2VH5P4H
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50335988
PNG
(CHEMBL1669010 | N-(1-(4-(4,9-diethoxy-1-oxo-1H-ben...)
Show SMILES CCOc1c2CN(C(=O)c2c(OCC)c2ccccc12)c1ccc(CC2(CC2)NC(=O)NS(=O)(=O)c2ccccc2C)cc1C
Show InChI InChI=1S/C35H37N3O6S/c1-5-43-31-25-12-8-9-13-26(25)32(44-6-2)30-27(31)21-38(33(30)39)28-16-15-24(19-23(28)4)20-35(17-18-35)36-34(40)37-45(41,42)29-14-10-7-11-22(29)3/h7-16,19H,5-6,17-18,20-21H2,1-4H3,(H2,36,37,40)
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3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay in pr...


Bioorg Med Chem Lett 21: 1041-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.014
BindingDB Entry DOI: 10.7270/Q2VH5P4H
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50335988
PNG
(CHEMBL1669010 | N-(1-(4-(4,9-diethoxy-1-oxo-1H-ben...)
Show SMILES CCOc1c2CN(C(=O)c2c(OCC)c2ccccc12)c1ccc(CC2(CC2)NC(=O)NS(=O)(=O)c2ccccc2C)cc1C
Show InChI InChI=1S/C35H37N3O6S/c1-5-43-31-25-12-8-9-13-26(25)32(44-6-2)30-27(31)21-38(33(30)39)28-16-15-24(19-23(28)4)20-35(17-18-35)36-34(40)37-45(41,42)29-14-10-7-11-22(29)3/h7-16,19H,5-6,17-18,20-21H2,1-4H3,(H2,36,37,40)
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n/an/a 3.30n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting


Bioorg Med Chem Lett 21: 1041-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.014
BindingDB Entry DOI: 10.7270/Q2VH5P4H
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50335988
PNG
(CHEMBL1669010 | N-(1-(4-(4,9-diethoxy-1-oxo-1H-ben...)
Show SMILES CCOc1c2CN(C(=O)c2c(OCC)c2ccccc12)c1ccc(CC2(CC2)NC(=O)NS(=O)(=O)c2ccccc2C)cc1C
Show InChI InChI=1S/C35H37N3O6S/c1-5-43-31-25-12-8-9-13-26(25)32(44-6-2)30-27(31)21-38(33(30)39)28-16-15-24(19-23(28)4)20-35(17-18-35)36-34(40)37-45(41,42)29-14-10-7-11-22(29)3/h7-16,19H,5-6,17-18,20-21H2,1-4H3,(H2,36,37,40)
PDB

Reactome pathway
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PC cid
PC sid
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Article
PubMed
n/an/a 14n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting in presence of 10% human serum


Bioorg Med Chem Lett 21: 1041-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.014
BindingDB Entry DOI: 10.7270/Q2VH5P4H
More data for this
Ligand-Target Pair