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BDBM50335984 CHEMBL1669018::N-(1-(4-(4,9-diethoxy-1-oxo-1H-benzo[f]isoindol-2(3H)-yl)-3-methylbenzyl)cyclopropyl)-2-(2-methoxyphenyl)acetamide

SMILES: CCOc1c2CN(C(=O)c2c(OCC)c2ccccc12)c1ccc(CC2(CC2)NC(=O)Cc2ccccc2OC)cc1C

InChI Key: InChIKey=PPXIWRONUIERNK-UHFFFAOYSA-N

Data: 2 KI  2 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 4 hits for monomerid = 50335984   
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))
BDBM50335984
PNG
(CHEMBL1669018 | N-(1-(4-(4,9-diethoxy-1-oxo-1H-ben...)
Show SMILES CCOc1c2CN(C(=O)c2c(OCC)c2ccccc12)c1ccc(CC2(CC2)NC(=O)Cc2ccccc2OC)cc1C
Show InChI InChI=1S/C36H38N2O5/c1-5-42-33-26-12-8-9-13-27(26)34(43-6-2)32-28(33)22-38(35(32)40)29-16-15-24(19-23(29)3)21-36(17-18-36)37-31(39)20-25-11-7-10-14-30(25)41-4/h7-16,19H,5-6,17-18,20-22H2,1-4H3,(H,37,39)
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PC cid
PC sid
UniChem
Article
PubMed
0.200n/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))
BDBM50335984
PNG
(CHEMBL1669018 | N-(1-(4-(4,9-diethoxy-1-oxo-1H-ben...)
Show SMILES CCOc1c2CN(C(=O)c2c(OCC)c2ccccc12)c1ccc(CC2(CC2)NC(=O)Cc2ccccc2OC)cc1C
Show InChI InChI=1S/C36H38N2O5/c1-5-42-33-26-12-8-9-13-27(26)34(43-6-2)32-28(33)22-38(35(32)40)29-16-15-24(19-23(29)3)21-36(17-18-36)37-31(39)20-25-11-7-10-14-30(25)41-4/h7-16,19H,5-6,17-18,20-22H2,1-4H3,(H,37,39)
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UniChem
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0.680n/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))
BDBM50335984
PNG
(CHEMBL1669018 | N-(1-(4-(4,9-diethoxy-1-oxo-1H-ben...)
Show SMILES CCOc1c2CN(C(=O)c2c(OCC)c2ccccc12)c1ccc(CC2(CC2)NC(=O)Cc2ccccc2OC)cc1C
Show InChI InChI=1S/C36H38N2O5/c1-5-42-33-26-12-8-9-13-27(26)34(43-6-2)32-28(33)22-38(35(32)40)29-16-15-24(19-23(29)3)21-36(17-18-36)37-31(39)20-25-11-7-10-14-30(25)41-4/h7-16,19H,5-6,17-18,20-22H2,1-4H3,(H,37,39)
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n/an/a 4.60n/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))
BDBM50335984
PNG
(CHEMBL1669018 | N-(1-(4-(4,9-diethoxy-1-oxo-1H-ben...)
Show SMILES CCOc1c2CN(C(=O)c2c(OCC)c2ccccc12)c1ccc(CC2(CC2)NC(=O)Cc2ccccc2OC)cc1C
Show InChI InChI=1S/C36H38N2O5/c1-5-42-33-26-12-8-9-13-27(26)34(43-6-2)32-28(33)22-38(35(32)40)29-16-15-24(19-23(29)3)21-36(17-18-36)37-31(39)20-25-11-7-10-14-30(25)41-4/h7-16,19H,5-6,17-18,20-22H2,1-4H3,(H,37,39)
PDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 16n/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