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BDBM50308130 4-{1-[({2,5-Dimethyl-4-[3-(trifluoromethyl)benzyl]-3-thienyl}-carbonyl)amino]cyclopropyl}benzoic Acid::CHEMBL603462

SMILES: Cc1sc(C)c(C(=O)NC2(CC2)c2ccc(cc2)C(O)=O)c1Cc1cccc(c1)C(F)(F)F

InChI Key: InChIKey=FFFKIGGQAODEPS-UHFFFAOYSA-N

Data: 10 KI

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 10 hits for monomerid = 50308130   
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))
BDBM50308130
PNG
(4-{1-[({2,5-Dimethyl-4-[3-(trifluoromethyl)benzyl]...)
Show SMILES Cc1sc(C)c(C(=O)NC2(CC2)c2ccc(cc2)C(O)=O)c1Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C25H22F3NO3S/c1-14-20(13-16-4-3-5-19(12-16)25(26,27)28)21(15(2)33-14)22(30)29-24(10-11-24)18-8-6-17(7-9-18)23(31)32/h3-9,12H,10-11,13H2,1-2H3,(H,29,30)(H,31,32)
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PubMed
0.75n/an/an/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-EBNA cells by scintillation counting in presence of 10% human serum


J Med Chem 53: 2227-38 (2010)


Article DOI: 10.1021/jm901771h
BindingDB Entry DOI: 10.7270/Q29W0FMT
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50308130
PNG
(4-{1-[({2,5-Dimethyl-4-[3-(trifluoromethyl)benzyl]...)
Show SMILES Cc1sc(C)c(C(=O)NC2(CC2)c2ccc(cc2)C(O)=O)c1Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C25H22F3NO3S/c1-14-20(13-16-4-3-5-19(12-16)25(26,27)28)21(15(2)33-14)22(30)29-24(10-11-24)18-8-6-17(7-9-18)23(31)32/h3-9,12H,10-11,13H2,1-2H3,(H,29,30)(H,31,32)
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US Patent
0.800 -12.4n/an/an/an/an/a6.025



Merck Frosst Canada Ltd.

US Patent


Assay Description
Transfected HEK 293(ebna) cells are maintained in culture, harvested and membranes are prepared by differential centrifugation, following lysis of th...


US Patent US8969394 (2015)


BindingDB Entry DOI: 10.7270/Q24X56H8
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50308130
PNG
(4-{1-[({2,5-Dimethyl-4-[3-(trifluoromethyl)benzyl]...)
Show SMILES Cc1sc(C)c(C(=O)NC2(CC2)c2ccc(cc2)C(O)=O)c1Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C25H22F3NO3S/c1-14-20(13-16-4-3-5-19(12-16)25(26,27)28)21(15(2)33-14)22(30)29-24(10-11-24)18-8-6-17(7-9-18)23(31)32/h3-9,12H,10-11,13H2,1-2H3,(H,29,30)(H,31,32)
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>4.99E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human DP2 receptor expressed in HEK293-EBNA cells by scintillation counting


J Med Chem 53: 2227-38 (2010)


Article DOI: 10.1021/jm901771h
BindingDB Entry DOI: 10.7270/Q29W0FMT
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM50308130
PNG
(4-{1-[({2,5-Dimethyl-4-[3-(trifluoromethyl)benzyl]...)
Show SMILES Cc1sc(C)c(C(=O)NC2(CC2)c2ccc(cc2)C(O)=O)c1Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C25H22F3NO3S/c1-14-20(13-16-4-3-5-19(12-16)25(26,27)28)21(15(2)33-14)22(30)29-24(10-11-24)18-8-6-17(7-9-18)23(31)32/h3-9,12H,10-11,13H2,1-2H3,(H,29,30)(H,31,32)
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>4.99E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human EP1 receptor expressed in HEK293-EBNA cells by scintillation counting


J Med Chem 53: 2227-38 (2010)


Article DOI: 10.1021/jm901771h
BindingDB Entry DOI: 10.7270/Q29W0FMT
More data for this
Ligand-Target Pair
Prostanoid DP receptor


(Homo sapiens (Human))
BDBM50308130
PNG
(4-{1-[({2,5-Dimethyl-4-[3-(trifluoromethyl)benzyl]...)
Show SMILES Cc1sc(C)c(C(=O)NC2(CC2)c2ccc(cc2)C(O)=O)c1Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C25H22F3NO3S/c1-14-20(13-16-4-3-5-19(12-16)25(26,27)28)21(15(2)33-14)22(30)29-24(10-11-24)18-8-6-17(7-9-18)23(31)32/h3-9,12H,10-11,13H2,1-2H3,(H,29,30)(H,31,32)
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>4.99E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human DP1 receptor expressed in HEK293-EBNA cells by scintillation counting


J Med Chem 53: 2227-38 (2010)


Article DOI: 10.1021/jm901771h
BindingDB Entry DOI: 10.7270/Q29W0FMT
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50308130
PNG
(4-{1-[({2,5-Dimethyl-4-[3-(trifluoromethyl)benzyl]...)
Show SMILES Cc1sc(C)c(C(=O)NC2(CC2)c2ccc(cc2)C(O)=O)c1Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C25H22F3NO3S/c1-14-20(13-16-4-3-5-19(12-16)25(26,27)28)21(15(2)33-14)22(30)29-24(10-11-24)18-8-6-17(7-9-18)23(31)32/h3-9,12H,10-11,13H2,1-2H3,(H,29,30)(H,31,32)
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>4.99E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human EP3 receptor expressed in HEK293-EBNA cells by scintillation counting


J Med Chem 53: 2227-38 (2010)


Article DOI: 10.1021/jm901771h
BindingDB Entry DOI: 10.7270/Q29W0FMT
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50308130
PNG
(4-{1-[({2,5-Dimethyl-4-[3-(trifluoromethyl)benzyl]...)
Show SMILES Cc1sc(C)c(C(=O)NC2(CC2)c2ccc(cc2)C(O)=O)c1Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C25H22F3NO3S/c1-14-20(13-16-4-3-5-19(12-16)25(26,27)28)21(15(2)33-14)22(30)29-24(10-11-24)18-8-6-17(7-9-18)23(31)32/h3-9,12H,10-11,13H2,1-2H3,(H,29,30)(H,31,32)
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>4.99E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]iloprost from human IP receptor expressed in HEK293-EBNA cells by scintillation counting


J Med Chem 53: 2227-38 (2010)


Article DOI: 10.1021/jm901771h
BindingDB Entry DOI: 10.7270/Q29W0FMT
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50308130
PNG
(4-{1-[({2,5-Dimethyl-4-[3-(trifluoromethyl)benzyl]...)
Show SMILES Cc1sc(C)c(C(=O)NC2(CC2)c2ccc(cc2)C(O)=O)c1Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C25H22F3NO3S/c1-14-20(13-16-4-3-5-19(12-16)25(26,27)28)21(15(2)33-14)22(30)29-24(10-11-24)18-8-6-17(7-9-18)23(31)32/h3-9,12H,10-11,13H2,1-2H3,(H,29,30)(H,31,32)
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>4.99E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]SQ29548 from human TP receptor expressed in HEK293-EBNA cells by scintillation counting


J Med Chem 53: 2227-38 (2010)


Article DOI: 10.1021/jm901771h
BindingDB Entry DOI: 10.7270/Q29W0FMT
More data for this
Ligand-Target Pair
Prostaglandin F2-alpha receptor


(Homo sapiens (Human))
BDBM50308130
PNG
(4-{1-[({2,5-Dimethyl-4-[3-(trifluoromethyl)benzyl]...)
Show SMILES Cc1sc(C)c(C(=O)NC2(CC2)c2ccc(cc2)C(O)=O)c1Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C25H22F3NO3S/c1-14-20(13-16-4-3-5-19(12-16)25(26,27)28)21(15(2)33-14)22(30)29-24(10-11-24)18-8-6-17(7-9-18)23(31)32/h3-9,12H,10-11,13H2,1-2H3,(H,29,30)(H,31,32)
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>4.99E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGF2alpha from human FP receptor expressed in HEK293-EBNA cells by scintillation counting


J Med Chem 53: 2227-38 (2010)


Article DOI: 10.1021/jm901771h
BindingDB Entry DOI: 10.7270/Q29W0FMT
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM50308130
PNG
(4-{1-[({2,5-Dimethyl-4-[3-(trifluoromethyl)benzyl]...)
Show SMILES Cc1sc(C)c(C(=O)NC2(CC2)c2ccc(cc2)C(O)=O)c1Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C25H22F3NO3S/c1-14-20(13-16-4-3-5-19(12-16)25(26,27)28)21(15(2)33-14)22(30)29-24(10-11-24)18-8-6-17(7-9-18)23(31)32/h3-9,12H,10-11,13H2,1-2H3,(H,29,30)(H,31,32)
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>2.91E+4n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human EP2 receptor expressed in HEK293-EBNA cells by scintillation counting


J Med Chem 53: 2227-38 (2010)


Article DOI: 10.1021/jm901771h
BindingDB Entry DOI: 10.7270/Q29W0FMT
More data for this
Ligand-Target Pair