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BDBM50335993 CHEMBL1669005::N-(1-(4-(4,9-diethoxy-1-oxo-1H-benzo[f]isoindol-2(3H)-yl)-3-methylbenzyl)cyclopropylcarbamoyl)-2,6-dimethoxybenzenesulfonamide

SMILES: CCOc1c2CN(C(=O)c2c(OCC)c2ccccc12)c1ccc(CC2(CC2)NC(=O)NS(=O)(=O)c2c(OC)cccc2OC)cc1C

InChI Key: InChIKey=LQTJPCVWGKNTLZ-UHFFFAOYSA-N

Data: 2 KI  3 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 = 50335993   
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
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50335993
PNG
(CHEMBL1669005 | 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)c2c(OC)cccc2OC)cc1C
Show InChI InChI=1S/C36H39N3O8S/c1-6-46-31-24-11-8-9-12-25(24)32(47-7-2)30-26(31)21-39(34(30)40)27-16-15-23(19-22(27)3)20-36(17-18-36)37-35(41)38-48(42,43)33-28(44-4)13-10-14-29(33)45-5/h8-16,19H,6-7,17-18,20-21H2,1-5H3,(H2,37,38,41)
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0.340n/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))
BDBM50335993
PNG
(CHEMBL1669005 | 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)c2c(OC)cccc2OC)cc1C
Show InChI InChI=1S/C36H39N3O8S/c1-6-46-31-24-11-8-9-12-25(24)32(47-7-2)30-26(31)21-39(34(30)40)27-16-15-23(19-22(27)3)20-36(17-18-36)37-35(41)38-48(42,43)33-28(44-4)13-10-14-29(33)45-5/h8-16,19H,6-7,17-18,20-21H2,1-5H3,(H2,37,38,41)
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1.60n/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))
BDBM50335993
PNG
(CHEMBL1669005 | 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)c2c(OC)cccc2OC)cc1C
Show InChI InChI=1S/C36H39N3O8S/c1-6-46-31-24-11-8-9-12-25(24)32(47-7-2)30-26(31)21-39(34(30)40)27-16-15-23(19-22(27)3)20-36(17-18-36)37-35(41)38-48(42,43)33-28(44-4)13-10-14-29(33)45-5/h8-16,19H,6-7,17-18,20-21H2,1-5H3,(H2,37,38,41)
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n/an/a 21n/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
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50335993
PNG
(CHEMBL1669005 | 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)c2c(OC)cccc2OC)cc1C
Show InChI InChI=1S/C36H39N3O8S/c1-6-46-31-24-11-8-9-12-25(24)32(47-7-2)30-26(31)21-39(34(30)40)27-16-15-23(19-22(27)3)20-36(17-18-36)37-35(41)38-48(42,43)33-28(44-4)13-10-14-29(33)45-5/h8-16,19H,6-7,17-18,20-21H2,1-5H3,(H2,37,38,41)
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Article
PubMed
n/an/a 102n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Antagonist activity at EP4 receptor in human whole blood assessed as blockade of inhibition of TNFalpha-induced IP10 release


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))
BDBM50335993
PNG
(CHEMBL1669005 | 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)c2c(OC)cccc2OC)cc1C
Show InChI InChI=1S/C36H39N3O8S/c1-6-46-31-24-11-8-9-12-25(24)32(47-7-2)30-26(31)21-39(34(30)40)27-16-15-23(19-22(27)3)20-36(17-18-36)37-35(41)38-48(42,43)33-28(44-4)13-10-14-29(33)45-5/h8-16,19H,6-7,17-18,20-21H2,1-5H3,(H2,37,38,41)
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Article
PubMed
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