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BDBM50333737 3-(4-(2-(2-(2-methoxyphenyl)acetamido)ethyl)phenyl)-N,N,5,7-tetramethylbenzo[b]thiophene-2-carboxamide::CHEMBL1644016

SMILES: COc1ccccc1CC(=O)NCCc1ccc(cc1)-c1c(sc2c(C)cc(C)cc12)C(=O)N(C)C

InChI Key: InChIKey=RFLCCBORSMQZKZ-UHFFFAOYSA-N

Data: 3 KI  1 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 = 50333737   
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))
BDBM50333737
PNG
(3-(4-(2-(2-(2-methoxyphenyl)acetamido)ethyl)phenyl...)
Show SMILES COc1ccccc1CC(=O)NCCc1ccc(cc1)-c1c(sc2c(C)cc(C)cc12)C(=O)N(C)C
Show InChI InChI=1S/C30H32N2O3S/c1-19-16-20(2)28-24(17-19)27(29(36-28)30(34)32(3)4)22-12-10-21(11-13-22)14-15-31-26(33)18-23-8-6-7-9-25(23)35-5/h6-13,16-17H,14-15,18H2,1-5H3,(H,31,33)
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PC sid
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0.200n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to EP4 receptor


Bioorg Med Chem Lett 21: 734-7 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.118
BindingDB Entry DOI: 10.7270/Q22N52JP
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50333737
PNG
(3-(4-(2-(2-(2-methoxyphenyl)acetamido)ethyl)phenyl...)
Show SMILES COc1ccccc1CC(=O)NCCc1ccc(cc1)-c1c(sc2c(C)cc(C)cc12)C(=O)N(C)C
Show InChI InChI=1S/C30H32N2O3S/c1-19-16-20(2)28-24(17-19)27(29(36-28)30(34)32(3)4)22-12-10-21(11-13-22)14-15-31-26(33)18-23-8-6-7-9-25(23)35-5/h6-13,16-17H,14-15,18H2,1-5H3,(H,31,33)
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3.40n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to EP4 receptor in presence of 10% HSA


Bioorg Med Chem Lett 21: 734-7 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.118
BindingDB Entry DOI: 10.7270/Q22N52JP
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50333737
PNG
(3-(4-(2-(2-(2-methoxyphenyl)acetamido)ethyl)phenyl...)
Show SMILES COc1ccccc1CC(=O)NCCc1ccc(cc1)-c1c(sc2c(C)cc(C)cc12)C(=O)N(C)C
Show InChI InChI=1S/C30H32N2O3S/c1-19-16-20(2)28-24(17-19)27(29(36-28)30(34)32(3)4)22-12-10-21(11-13-22)14-15-31-26(33)18-23-8-6-7-9-25(23)35-5/h6-13,16-17H,14-15,18H2,1-5H3,(H,31,33)
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17n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Ratio of Ki for EP4 receptor to EP4 receptor in presence of 10% HSA


Bioorg Med Chem Lett 21: 734-7 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.118
BindingDB Entry DOI: 10.7270/Q22N52JP
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50333737
PNG
(3-(4-(2-(2-(2-methoxyphenyl)acetamido)ethyl)phenyl...)
Show SMILES COc1ccccc1CC(=O)NCCc1ccc(cc1)-c1c(sc2c(C)cc(C)cc12)C(=O)N(C)C
Show InChI InChI=1S/C30H32N2O3S/c1-19-16-20(2)28-24(17-19)27(29(36-28)30(34)32(3)4)22-12-10-21(11-13-22)14-15-31-26(33)18-23-8-6-7-9-25(23)35-5/h6-13,16-17H,14-15,18H2,1-5H3,(H,31,33)
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n/an/a 2.40n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Antagonist activity at human EP4 receptor in HEK293 cells by cell-based functional assay


Bioorg Med Chem Lett 21: 734-7 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.118
BindingDB Entry DOI: 10.7270/Q22N52JP
More data for this
Ligand-Target Pair