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PubMed code 21514824

Compile data set for download or QSAR
Found 91 hits of Enzyme Inhibition Constant Data   
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
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344068
PNG
(CHEMBL1777861 | rac-3-(4-(2-(difluoromethoxy)-4-(t...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1
Show InChI InChI=1S/C20H15F5O4/c1-2-3-13(10-18(26)27)12-4-7-15(8-5-12)28-16-9-6-14(20(23,24)25)11-17(16)29-19(21)22/h4-9,11,13,19H,10H2,1H3,(H,26,27)
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344071
PNG
(CHEMBL1777864 | rac-3-(4-(4-cyanonaphthalen-1-ylox...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(C#N)c3ccccc23)cc1
Show InChI InChI=1S/C23H17NO3/c1-2-5-17(14-23(25)26)16-8-11-19(12-9-16)27-22-13-10-18(15-24)20-6-3-4-7-21(20)22/h3-4,6-13,17H,14H2,1H3,(H,25,26)
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344084
PNG
(CHEMBL1777876 | rac-5-(1-(4-(2-(difluoromethoxy)-4...)
Show SMILES CC#CC(c1oc(=O)[nH]c1O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1
Show InChI InChI=1S/C21H14F5NO5/c1-2-3-14(17-18(28)27-20(29)32-17)11-4-7-13(8-5-11)30-15-9-6-12(21(24,25)26)10-16(15)31-19(22)23/h4-10,14,19,28H,1H3,(H,27,29)
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n/an/a 19n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344078
PNG
(CHEMBL1777872 | rac-3-(4-(2-p-tolyl-4,5,6,7-tetrah...)
Show SMILES CC#CC(CC(O)=O)c1ccc(OC2CCCc3nc(sc23)-c2ccc(C)cc2)cc1
Show InChI InChI=1S/C26H25NO3S/c1-3-5-20(16-24(28)29)18-12-14-21(15-13-18)30-23-7-4-6-22-25(23)31-26(27-22)19-10-8-17(2)9-11-19/h8-15,20,23H,4,6-7,16H2,1-2H3,(H,28,29)
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n/an/a 23n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344069
PNG
(CHEMBL1777862 | rac-3-(4-(2-chloro-4-cyanophenoxy)...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2Cl)C#N)cc1
Show InChI InChI=1S/C19H14ClNO3/c1-2-3-15(11-19(22)23)14-5-7-16(8-6-14)24-18-9-4-13(12-21)10-17(18)20/h4-10,15H,11H2,1H3,(H,22,23)
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n/an/a 23n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344073
PNG
(CHEMBL1777866 | rac-3-(4-(3-chloro-5-(trifluoromet...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1
Show InChI InChI=1S/C18H13ClF3NO3/c1-2-3-12(8-16(24)25)11-4-6-14(7-5-11)26-17-15(19)9-13(10-23-17)18(20,21)22/h4-7,9-10,12H,8H2,1H3,(H,24,25)
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n/an/a 30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344070
PNG
(CHEMBL1777863 | rac-3-(4-(2-bromo-4-cyanophenoxy)p...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2Br)C#N)cc1
Show InChI InChI=1S/C19H14BrNO3/c1-2-3-15(11-19(22)23)14-5-7-16(8-6-14)24-18-9-4-13(12-21)10-17(18)20/h4-10,15H,11H2,1H3,(H,22,23)
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n/an/a 36n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344067
PNG
(CHEMBL1777860 | rac-3-(4-(2-methyl-4-(trifluoromet...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2C)C(F)(F)F)cc1
Show InChI InChI=1S/C20H17F3O3/c1-3-4-15(12-19(24)25)14-5-8-17(9-6-14)26-18-10-7-16(11-13(18)2)20(21,22)23/h5-11,15H,12H2,1-2H3,(H,24,25)
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n/an/a 40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344077
PNG
(3-(4-((R)-2,3-dihydro-1H-inden-1-yloxy)phenyl)hex-...)
Show SMILES CC#CC(CC(O)=O)c1ccc(O[C@@H]2CCc3ccccc23)cc1 |r|
Show InChI InChI=1S/C21H20O3/c1-2-5-17(14-21(22)23)15-8-11-18(12-9-15)24-20-13-10-16-6-3-4-7-19(16)20/h3-4,6-9,11-12,17,20H,10,13-14H2,1H3,(H,22,23)/t17?,20-/m1/s1
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n/an/a 42n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344080
PNG
(CHEMBL1777855 | rac-3-(4-(2-(difluoromethoxy)-4-(t...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1F
Show InChI InChI=1S/C20H14F6O4/c1-2-3-11(8-18(27)28)14-6-5-13(10-15(14)21)29-16-7-4-12(20(24,25)26)9-17(16)30-19(22)23/h4-7,9-11,19H,8H2,1H3,(H,27,28)
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n/an/a 49n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344086
PNG
(CHEMBL1777878 | cis-rac-5-(1-(4-(2-(difluoromethox...)
Show SMILES CC#C[C@H](c1oc(=O)[nH]c1O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C21H14F5NO5/c1-2-3-14(17-18(28)27-20(29)32-17)11-4-7-13(8-5-11)30-15-9-6-12(21(24,25)26)10-16(15)31-19(22)23/h4-10,14,19,28H,1H3,(H,27,29)/t14-/m0/s1
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n/an/a 151n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344072
PNG
(CHEMBL1777865 | rac-3-(4-(4-(trifluoromethyl)napht...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(c3ccccc23)C(F)(F)F)cc1
Show InChI InChI=1S/C23H17F3O3/c1-2-5-16(14-22(27)28)15-8-10-17(11-9-15)29-21-13-12-20(23(24,25)26)18-6-3-4-7-19(18)21/h3-4,6-13,16H,14H2,1H3,(H,27,28)
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n/an/a 211n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344079
PNG
(CHEMBL1777873 | rac-3-(4-(cyclopentyloxy)phenyl)he...)
Show SMILES CC#CC(CC(O)=O)c1ccc(OC2CCCC2)cc1
Show InChI InChI=1S/C17H20O3/c1-2-5-14(12-17(18)19)13-8-10-16(11-9-13)20-15-6-3-4-7-15/h8-11,14-15H,3-4,6-7,12H2,1H3,(H,18,19)
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n/an/a 312n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344076
PNG
(CHEMBL1777869 | rac-3-(4-(isoquinolin-1-yloxy)phen...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2nccc3ccccc23)cc1
Show InChI InChI=1S/C21H17NO3/c1-2-5-17(14-20(23)24)15-8-10-18(11-9-15)25-21-19-7-4-3-6-16(19)12-13-22-21/h3-4,6-13,17H,14H2,1H3,(H,23,24)
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n/an/a 342n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344074
PNG
(CHEMBL1777867 | rac-3-(4-(5-bromopyrimidin-2-yloxy...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ncc(Br)cn2)cc1
Show InChI InChI=1S/C16H13BrN2O3/c1-2-3-12(8-15(20)21)11-4-6-14(7-5-11)22-16-18-9-13(17)10-19-16/h4-7,9-10,12H,8H2,1H3,(H,20,21)
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n/an/a 433n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50344086
PNG
(CHEMBL1777878 | cis-rac-5-(1-(4-(2-(difluoromethox...)
Show SMILES CC#C[C@H](c1oc(=O)[nH]c1O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C21H14F5NO5/c1-2-3-14(17-18(28)27-20(29)32-17)11-4-7-13(8-5-11)30-15-9-6-12(21(24,25)26)10-16(15)31-19(22)23/h4-10,14,19,28H,1H3,(H,27,29)/t14-/m0/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344085
PNG
(CHEMBL1777877 | trans-rac-5-(1-(4-(2-(difluorometh...)
Show SMILES CC#C[C@@H](c1oc(=O)[nH]c1O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C21H14F5NO5/c1-2-3-14(17-18(28)27-20(29)32-17)11-4-7-13(8-5-11)30-15-9-6-12(21(24,25)26)10-16(15)31-19(22)23/h4-10,14,19,28H,1H3,(H,27,29)/t14-/m1/s1
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n/an/a 2.41E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344075
PNG
(CHEMBL1777868 | rac-3-(4-(3-cyanopyrazin-2-yloxy)p...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2nccnc2C#N)cc1
Show InChI InChI=1S/C17H13N3O3/c1-2-3-13(10-16(21)22)12-4-6-14(7-5-12)23-17-15(11-18)19-8-9-20-17/h4-9,13H,10H2,1H3,(H,21,22)
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n/an/a 2.49E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50344086
PNG
(CHEMBL1777878 | cis-rac-5-(1-(4-(2-(difluoromethox...)
Show SMILES CC#C[C@H](c1oc(=O)[nH]c1O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C21H14F5NO5/c1-2-3-14(17-18(28)27-20(29)32-17)11-4-7-13(8-5-11)30-15-9-6-12(21(24,25)26)10-16(15)31-19(22)23/h4-10,14,19,28H,1H3,(H,27,29)/t14-/m0/s1
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n/an/a 3.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ERG

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344081
PNG
(CHEMBL1777874 | cis-rac-2-(4-(2-chloro-4-(trifluor...)
Show SMILES CC#C[C@@]1(C[C@@H]1C(O)=O)c1ccc(Oc2ccc(cc2Cl)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C20H14ClF3O3/c1-2-9-19(11-15(19)18(25)26)12-3-6-14(7-4-12)27-17-8-5-13(10-16(17)21)20(22,23)24/h3-8,10,15H,11H2,1H3,(H,25,26)/t15-,19-/m1/s1
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n/an/a 3.44E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344083
PNG
(CHEMBL1777871 | rac-5-(1-(4-(benzyloxy)phenyl)but-...)
Show SMILES CC#CC(c1oc(=O)[nH]c1O)c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C20H17NO4/c1-2-6-17(18-19(22)21-20(23)25-18)15-9-11-16(12-10-15)24-13-14-7-4-3-5-8-14/h3-5,7-12,17,22H,13H2,1H3,(H,21,23)
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n/an/a 4.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))		BDBM50344086
PNG
(CHEMBL1777878 | cis-rac-5-(1-(4-(2-(difluoromethox...)
Show SMILES CC#C[C@H](c1oc(=O)[nH]c1O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C21H14F5NO5/c1-2-3-14(17-18(28)27-20(29)32-17)11-4-7-13(8-5-11)30-15-9-6-12(21(24,25)26)10-16(15)31-19(22)23/h4-10,14,19,28H,1H3,(H,27,29)/t14-/m0/s1
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n/an/a 5.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Cav1.2 calcium channel

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344082
PNG
(CHEMBL1777875 | trans-rac-2-(4-(2-chloro-4-(triflu...)
Show SMILES CC#C[C@@]1(C[C@H]1C(O)=O)c1ccc(Oc2ccc(cc2Cl)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C20H14ClF3O3/c1-2-9-19(11-15(19)18(25)26)12-3-6-14(7-4-12)27-17-8-5-13(10-16(17)21)20(22,23)24/h3-8,10,15H,11H2,1H3,(H,25,26)/t15-,19+/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50344080
PNG
(CHEMBL1777855 | rac-3-(4-(2-(difluoromethoxy)-4-(t...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1F
Show InChI InChI=1S/C20H14F6O4/c1-2-3-11(8-18(27)28)14-6-5-13(10-15(14)21)29-16-7-4-12(20(24,25)26)9-17(16)30-19(22)23/h4-7,9-11,19H,8H2,1H3,(H,27,28)
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n/an/a 2.50E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ERG

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))		BDBM50344080
PNG
(CHEMBL1777855 | rac-3-(4-(2-(difluoromethoxy)-4-(t...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1F
Show InChI InChI=1S/C20H14F6O4/c1-2-3-11(8-18(27)28)14-6-5-13(10-15(14)21)29-16-7-4-12(20(24,25)26)9-17(16)30-19(22)23/h4-7,9-11,19H,8H2,1H3,(H,27,28)
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n/an/a 2.56E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Cav1.2 calcium channel

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50344080
PNG
(CHEMBL1777855 | rac-3-(4-(2-(difluoromethoxy)-4-(t...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1F
Show InChI InChI=1S/C20H14F6O4/c1-2-3-11(8-18(27)28)14-6-5-13(10-15(14)21)29-16-7-4-12(20(24,25)26)9-17(16)30-19(22)23/h4-7,9-11,19H,8H2,1H3,(H,27,28)
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n/an/a 2.80E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))		BDBM50344068
PNG
(CHEMBL1777861 | rac-3-(4-(2-(difluoromethoxy)-4-(t...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1
Show InChI InChI=1S/C20H15F5O4/c1-2-3-13(10-18(26)27)12-4-7-15(8-5-12)28-16-9-6-14(20(23,24)25)11-17(16)29-19(21)22/h4-9,11,13,19H,10H2,1H3,(H,26,27)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Cav1.2 calcium channel

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50344068
PNG
(CHEMBL1777861 | rac-3-(4-(2-(difluoromethoxy)-4-(t...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1
Show InChI InChI=1S/C20H15F5O4/c1-2-3-13(10-18(26)27)12-4-7-15(8-5-12)28-16-9-6-14(20(23,24)25)11-17(16)29-19(21)22/h4-9,11,13,19H,10H2,1H3,(H,26,27)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50344068
PNG
(CHEMBL1777861 | rac-3-(4-(2-(difluoromethoxy)-4-(t...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1
Show InChI InChI=1S/C20H15F5O4/c1-2-3-13(10-18(26)27)12-4-7-15(8-5-12)28-16-9-6-14(20(23,24)25)11-17(16)29-19(21)22/h4-9,11,13,19H,10H2,1H3,(H,26,27)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50344080
PNG
(CHEMBL1777855 | rac-3-(4-(2-(difluoromethoxy)-4-(t...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1F
Show InChI InChI=1S/C20H14F6O4/c1-2-3-11(8-18(27)28)14-6-5-13(10-15(14)21)29-16-7-4-12(20(24,25)26)9-17(16)30-19(22)23/h4-7,9-11,19H,8H2,1H3,(H,27,28)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50344086
PNG
(CHEMBL1777878 | cis-rac-5-(1-(4-(2-(difluoromethox...)
Show SMILES CC#C[C@H](c1oc(=O)[nH]c1O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C21H14F5NO5/c1-2-3-14(17-18(28)27-20(29)32-17)11-4-7-13(8-5-11)30-15-9-6-12(21(24,25)26)10-16(15)31-19(22)23/h4-10,14,19,28H,1H3,(H,27,29)/t14-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50344086
PNG
(CHEMBL1777878 | cis-rac-5-(1-(4-(2-(difluoromethox...)
Show SMILES CC#C[C@H](c1oc(=O)[nH]c1O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C21H14F5NO5/c1-2-3-14(17-18(28)27-20(29)32-17)11-4-7-13(8-5-11)30-15-9-6-12(21(24,25)26)10-16(15)31-19(22)23/h4-10,14,19,28H,1H3,(H,27,29)/t14-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50344080
PNG
(CHEMBL1777855 | rac-3-(4-(2-(difluoromethoxy)-4-(t...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1F
Show InChI InChI=1S/C20H14F6O4/c1-2-3-11(8-18(27)28)14-6-5-13(10-15(14)21)29-16-7-4-12(20(24,25)26)9-17(16)30-19(22)23/h4-7,9-11,19H,8H2,1H3,(H,27,28)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50344068
PNG
(CHEMBL1777861 | rac-3-(4-(2-(difluoromethoxy)-4-(t...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1
Show InChI InChI=1S/C20H15F5O4/c1-2-3-13(10-18(26)27)12-4-7-15(8-5-12)28-16-9-6-14(20(23,24)25)11-17(16)29-19(21)22/h4-9,11,13,19H,10H2,1H3,(H,26,27)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50344068
PNG
(CHEMBL1777861 | rac-3-(4-(2-(difluoromethoxy)-4-(t...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1
Show InChI InChI=1S/C20H15F5O4/c1-2-3-13(10-18(26)27)12-4-7-15(8-5-12)28-16-9-6-14(20(23,24)25)11-17(16)29-19(21)22/h4-9,11,13,19H,10H2,1H3,(H,26,27)
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n/an/a>6.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ERG

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344068
PNG
(CHEMBL1777861 | rac-3-(4-(2-(difluoromethoxy)-4-(t...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1
Show InChI InChI=1S/C20H15F5O4/c1-2-3-13(10-18(26)27)12-4-7-15(8-5-12)28-16-9-6-14(20(23,24)25)11-17(16)29-19(21)22/h4-9,11,13,19H,10H2,1H3,(H,26,27)
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n/an/an/an/a 455n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells assessed as [3H]IP3 production in presence of 0.4% serum albumin

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344069
PNG
(CHEMBL1777862 | rac-3-(4-(2-chloro-4-cyanophenoxy)...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2Cl)C#N)cc1
Show InChI InChI=1S/C19H14ClNO3/c1-2-3-15(11-19(22)23)14-5-7-16(8-6-14)24-18-9-4-13(12-21)10-17(18)20/h4-10,15H,11H2,1H3,(H,22,23)
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n/an/an/an/a 42n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Mus musculus)		BDBM50344067
PNG
(CHEMBL1777860 | rac-3-(4-(2-methyl-4-(trifluoromet...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2C)C(F)(F)F)cc1
Show InChI InChI=1S/C20H17F3O3/c1-3-4-15(12-19(24)25)14-5-8-17(9-6-14)26-18-10-7-16(11-13(18)2)20(21,22)23/h5-11,15H,12H2,1-2H3,(H,24,25)
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n/an/an/an/a 127n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344084
PNG
(CHEMBL1777876 | rac-5-(1-(4-(2-(difluoromethoxy)-4...)
Show SMILES CC#CC(c1oc(=O)[nH]c1O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1
Show InChI InChI=1S/C21H14F5NO5/c1-2-3-14(17-18(28)27-20(29)32-17)11-4-7-13(8-5-11)30-15-9-6-12(21(24,25)26)10-16(15)31-19(22)23/h4-10,14,19,28H,1H3,(H,27,29)
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n/an/an/an/a 224n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells assessed as [3H]IP3 production in presence of 10% human serum

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344085
PNG
(CHEMBL1777877 | trans-rac-5-(1-(4-(2-(difluorometh...)
Show SMILES CC#C[C@@H](c1oc(=O)[nH]c1O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C21H14F5NO5/c1-2-3-14(17-18(28)27-20(29)32-17)11-4-7-13(8-5-11)30-15-9-6-12(21(24,25)26)10-16(15)31-19(22)23/h4-10,14,19,28H,1H3,(H,27,29)/t14-/m1/s1
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n/an/an/an/a 7.58E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344086
PNG
(CHEMBL1777878 | cis-rac-5-(1-(4-(2-(difluoromethox...)
Show SMILES CC#C[C@H](c1oc(=O)[nH]c1O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C21H14F5NO5/c1-2-3-14(17-18(28)27-20(29)32-17)11-4-7-13(8-5-11)30-15-9-6-12(21(24,25)26)10-16(15)31-19(22)23/h4-10,14,19,28H,1H3,(H,27,29)/t14-/m0/s1
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n/an/an/an/a 130n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Mus musculus)		BDBM50344072
PNG
(CHEMBL1777865 | rac-3-(4-(4-(trifluoromethyl)napht...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(c3ccccc23)C(F)(F)F)cc1
Show InChI InChI=1S/C23H17F3O3/c1-2-5-16(14-22(27)28)15-8-10-17(11-9-15)29-21-13-12-20(23(24,25)26)18-6-3-4-7-19(18)21/h3-4,6-13,16H,14H2,1H3,(H,27,28)
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n/an/an/an/a 1.25E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Mus musculus)		BDBM50344075
PNG
(CHEMBL1777868 | rac-3-(4-(3-cyanopyrazin-2-yloxy)p...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2nccnc2C#N)cc1
Show InChI InChI=1S/C17H13N3O3/c1-2-3-13(10-16(21)22)12-4-6-14(7-5-12)23-17-15(11-18)19-8-9-20-17/h4-9,13H,10H2,1H3,(H,21,22)
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n/an/an/an/a 985n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Mus musculus)		BDBM50344078
PNG
(CHEMBL1777872 | rac-3-(4-(2-p-tolyl-4,5,6,7-tetrah...)
Show SMILES CC#CC(CC(O)=O)c1ccc(OC2CCCc3nc(sc23)-c2ccc(C)cc2)cc1
Show InChI InChI=1S/C26H25NO3S/c1-3-5-20(16-24(28)29)18-12-14-21(15-13-18)30-23-7-4-6-22-25(23)31-26(27-22)19-10-8-17(2)9-11-19/h8-15,20,23H,4,6-7,16H2,1-2H3,(H,28,29)
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n/an/an/an/a 100n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Mus musculus)		BDBM50344080
PNG
(CHEMBL1777855 | rac-3-(4-(2-(difluoromethoxy)-4-(t...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1F
Show InChI InChI=1S/C20H14F6O4/c1-2-3-11(8-18(27)28)14-6-5-13(10-15(14)21)29-16-7-4-12(20(24,25)26)9-17(16)30-19(22)23/h4-7,9-11,19H,8H2,1H3,(H,27,28)
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n/an/an/an/a 104n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Mus musculus)		BDBM50344081
PNG
(CHEMBL1777874 | cis-rac-2-(4-(2-chloro-4-(trifluor...)
Show SMILES CC#C[C@@]1(C[C@@H]1C(O)=O)c1ccc(Oc2ccc(cc2Cl)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C20H14ClF3O3/c1-2-9-19(11-15(19)18(25)26)12-3-6-14(7-4-12)27-17-8-5-13(10-16(17)21)20(22,23)24/h3-8,10,15H,11H2,1H3,(H,25,26)/t15-,19-/m1/s1
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n/an/an/an/a 871n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Mus musculus)		BDBM50344082
PNG
(CHEMBL1777875 | trans-rac-2-(4-(2-chloro-4-(triflu...)
Show SMILES CC#C[C@@]1(C[C@H]1C(O)=O)c1ccc(Oc2ccc(cc2Cl)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C20H14ClF3O3/c1-2-9-19(11-15(19)18(25)26)12-3-6-14(7-4-12)27-17-8-5-13(10-16(17)21)20(22,23)24/h3-8,10,15H,11H2,1H3,(H,25,26)/t15-,19+/m0/s1
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n/an/an/an/a>4.00E+4n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344071
PNG
(CHEMBL1777864 | rac-3-(4-(4-cyanonaphthalen-1-ylox...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(C#N)c3ccccc23)cc1
Show InChI InChI=1S/C23H17NO3/c1-2-5-17(14-23(25)26)16-8-11-19(12-9-16)27-22-13-10-18(15-24)20-6-3-4-7-21(20)22/h3-4,6-13,17H,14H2,1H3,(H,25,26)
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n/an/an/an/a 247n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells assessed as [3H]IP3 production in presence of 0.4% serum albumin

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344074
PNG
(CHEMBL1777867 | rac-3-(4-(5-bromopyrimidin-2-yloxy...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ncc(Br)cn2)cc1
Show InChI InChI=1S/C16H13BrN2O3/c1-2-3-12(8-15(20)21)11-4-6-14(7-5-11)22-16-18-9-13(17)10-19-16/h4-7,9-10,12H,8H2,1H3,(H,20,21)
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n/an/an/an/a 1.57E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344076
PNG
(CHEMBL1777869 | rac-3-(4-(isoquinolin-1-yloxy)phen...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2nccc3ccccc23)cc1
Show InChI InChI=1S/C21H17NO3/c1-2-5-17(14-20(23)24)15-8-10-18(11-9-15)25-21-19-7-4-3-6-16(19)12-13-22-21/h3-4,6-13,17H,14H2,1H3,(H,23,24)
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n/an/an/an/a 394n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Mus musculus)		BDBM50344070
PNG
(CHEMBL1777863 | rac-3-(4-(2-bromo-4-cyanophenoxy)p...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2Br)C#N)cc1
Show InChI InChI=1S/C19H14BrNO3/c1-2-3-15(11-19(22)23)14-5-7-16(8-6-14)24-18-9-4-13(12-21)10-17(18)20/h4-10,15H,11H2,1H3,(H,22,23)
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n/an/an/an/a 88n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344075
PNG
(CHEMBL1777868 | rac-3-(4-(3-cyanopyrazin-2-yloxy)p...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2nccnc2C#N)cc1
Show InChI InChI=1S/C17H13N3O3/c1-2-3-13(10-16(21)22)12-4-6-14(7-5-12)23-17-15(11-18)19-8-9-20-17/h4-9,13H,10H2,1H3,(H,21,22)
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n/an/an/an/a 1.58E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344077
PNG
(3-(4-((R)-2,3-dihydro-1H-inden-1-yloxy)phenyl)hex-...)
Show SMILES CC#CC(CC(O)=O)c1ccc(O[C@@H]2CCc3ccccc23)cc1 |r|
Show InChI InChI=1S/C21H20O3/c1-2-5-17(14-21(22)23)15-8-11-18(12-9-15)24-20-13-10-16-6-3-4-7-19(16)20/h3-4,6-9,11-12,17,20H,10,13-14H2,1H3,(H,22,23)/t17?,20-/m1/s1
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n/an/an/an/a 31n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344084
PNG
(CHEMBL1777876 | rac-5-(1-(4-(2-(difluoromethoxy)-4...)
Show SMILES CC#CC(c1oc(=O)[nH]c1O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1
Show InChI InChI=1S/C21H14F5NO5/c1-2-3-14(17-18(28)27-20(29)32-17)11-4-7-13(8-5-11)30-15-9-6-12(21(24,25)26)10-16(15)31-19(22)23/h4-10,14,19,28H,1H3,(H,27,29)
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n/an/an/an/a 249n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells assessed as [3H]IP3 production in presence of 0.4% serum albumin

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50306393
PNG
(5-(4-(4-fluorophenoxy)benzyl)thiazolidine-2,4-dion...)
Show SMILES Oc1[nH]c(=O)sc1Cc1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C16H12FNO3S/c17-11-3-7-13(8-4-11)21-12-5-1-10(2-6-12)9-14-15(19)18-16(20)22-14/h1-8,19H,9H2,(H,18,20)
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n/an/an/an/a 474n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344063
PNG
(3-(4-(2,4-dichlorophenoxy)phenyl)propanoic acid | ...)
Show SMILES OC(=O)CCc1ccc(Oc2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C15H12Cl2O3/c16-11-4-7-14(13(17)9-11)20-12-5-1-10(2-6-12)3-8-15(18)19/h1-2,4-7,9H,3,8H2,(H,18,19)
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n/an/an/an/a 1.36E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344064
PNG
(3-(4-(2-chloro-4-(trifluoromethyl)phenoxy)phenyl)p...)
Show SMILES OC(=O)CCc1ccc(Oc2ccc(cc2Cl)C(F)(F)F)cc1
Show InChI InChI=1S/C16H12ClF3O3/c17-13-9-11(16(18,19)20)4-7-14(13)23-12-5-1-10(2-6-12)3-8-15(21)22/h1-2,4-7,9H,3,8H2,(H,21,22)
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n/an/an/an/a 686n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344066
PNG
(CHEMBL1777859 | rac-3-(4-(2,4-dichlorophenoxy)phen...)
Show SMILES CC(CC(O)=O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C16H14Cl2O3/c1-10(8-16(19)20)11-2-5-13(6-3-11)21-15-7-4-12(17)9-14(15)18/h2-7,9-10H,8H2,1H3,(H,19,20)
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n/an/an/an/a 2.48E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Mus musculus)		BDBM50344069
PNG
(CHEMBL1777862 | rac-3-(4-(2-chloro-4-cyanophenoxy)...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2Cl)C#N)cc1
Show InChI InChI=1S/C19H14ClNO3/c1-2-3-15(11-19(22)23)14-5-7-16(8-6-14)24-18-9-4-13(12-21)10-17(18)20/h4-10,15H,11H2,1H3,(H,22,23)
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n/an/an/an/a 48n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Mus musculus)		BDBM50344076
PNG
(CHEMBL1777869 | rac-3-(4-(isoquinolin-1-yloxy)phen...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2nccc3ccccc23)cc1
Show InChI InChI=1S/C21H17NO3/c1-2-5-17(14-20(23)24)15-8-10-18(11-9-15)25-21-19-7-4-3-6-16(19)12-13-22-21/h3-4,6-13,17H,14H2,1H3,(H,23,24)
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n/an/an/an/a 149n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Mus musculus)		BDBM50344077
PNG
(3-(4-((R)-2,3-dihydro-1H-inden-1-yloxy)phenyl)hex-...)
Show SMILES CC#CC(CC(O)=O)c1ccc(O[C@@H]2CCc3ccccc23)cc1 |r|
Show InChI InChI=1S/C21H20O3/c1-2-5-17(14-21(22)23)15-8-11-18(12-9-15)24-20-13-10-16-6-3-4-7-19(16)20/h3-4,6-9,11-12,17,20H,10,13-14H2,1H3,(H,22,23)/t17?,20-/m1/s1
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n/an/an/an/a 47n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Mus musculus)		BDBM50344083
PNG
(CHEMBL1777871 | rac-5-(1-(4-(benzyloxy)phenyl)but-...)
Show SMILES CC#CC(c1oc(=O)[nH]c1O)c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C20H17NO4/c1-2-6-17(18-19(22)21-20(23)25-18)15-9-11-16(12-10-15)24-13-14-7-4-3-5-8-14/h3-5,7-12,17,22H,13H2,1H3,(H,21,23)
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n/an/an/an/a 3.71E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Mus musculus)		BDBM50344086
PNG
(CHEMBL1777878 | cis-rac-5-(1-(4-(2-(difluoromethox...)
Show SMILES CC#C[C@H](c1oc(=O)[nH]c1O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C21H14F5NO5/c1-2-3-14(17-18(28)27-20(29)32-17)11-4-7-13(8-5-11)30-15-9-6-12(21(24,25)26)10-16(15)31-19(22)23/h4-10,14,19,28H,1H3,(H,27,29)/t14-/m0/s1
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n/an/an/an/a 136n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344068
PNG
(CHEMBL1777861 | rac-3-(4-(2-(difluoromethoxy)-4-(t...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1
Show InChI InChI=1S/C20H15F5O4/c1-2-3-13(10-18(26)27)12-4-7-15(8-5-12)28-16-9-6-14(20(23,24)25)11-17(16)29-19(21)22/h4-9,11,13,19H,10H2,1H3,(H,26,27)
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n/an/an/an/a 436n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells assessed as [3H]IP3 production in presence of 10% human serum

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344071
PNG
(CHEMBL1777864 | rac-3-(4-(4-cyanonaphthalen-1-ylox...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(C#N)c3ccccc23)cc1
Show InChI InChI=1S/C23H17NO3/c1-2-5-17(14-23(25)26)16-8-11-19(12-9-16)27-22-13-10-18(15-24)20-6-3-4-7-21(20)22/h3-4,6-13,17H,14H2,1H3,(H,25,26)
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n/an/an/an/a 53n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344073
PNG
(CHEMBL1777866 | rac-3-(4-(3-chloro-5-(trifluoromet...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1
Show InChI InChI=1S/C18H13ClF3NO3/c1-2-3-12(8-16(24)25)11-4-6-14(7-5-11)26-17-15(19)9-13(10-23-17)18(20,21)22/h4-7,9-10,12H,8H2,1H3,(H,24,25)
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n/an/an/an/a 108n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344081
PNG
(CHEMBL1777874 | cis-rac-2-(4-(2-chloro-4-(trifluor...)
Show SMILES CC#C[C@@]1(C[C@@H]1C(O)=O)c1ccc(Oc2ccc(cc2Cl)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C20H14ClF3O3/c1-2-9-19(11-15(19)18(25)26)12-3-6-14(7-4-12)27-17-8-5-13(10-16(17)21)20(22,23)24/h3-8,10,15H,11H2,1H3,(H,25,26)/t15-,19-/m1/s1
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n/an/an/an/a 2.82E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Mus musculus)		BDBM50344073
PNG
(CHEMBL1777866 | rac-3-(4-(3-chloro-5-(trifluoromet...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1
Show InChI InChI=1S/C18H13ClF3NO3/c1-2-3-12(8-16(24)25)11-4-6-14(7-5-11)26-17-15(19)9-13(10-23-17)18(20,21)22/h4-7,9-10,12H,8H2,1H3,(H,24,25)
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n/an/an/an/a 95n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Mus musculus)		BDBM50344074
PNG
(CHEMBL1777867 | rac-3-(4-(5-bromopyrimidin-2-yloxy...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ncc(Br)cn2)cc1
Show InChI InChI=1S/C16H13BrN2O3/c1-2-3-12(8-15(20)21)11-4-6-14(7-5-11)22-16-18-9-13(17)10-19-16/h4-7,9-10,12H,8H2,1H3,(H,20,21)
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n/an/an/an/a 1.48E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Mus musculus)		BDBM50344085
PNG
(CHEMBL1777877 | trans-rac-5-(1-(4-(2-(difluorometh...)
Show SMILES CC#C[C@@H](c1oc(=O)[nH]c1O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C21H14F5NO5/c1-2-3-14(17-18(28)27-20(29)32-17)11-4-7-13(8-5-11)30-15-9-6-12(21(24,25)26)10-16(15)31-19(22)23/h4-10,14,19,28H,1H3,(H,27,29)/t14-/m1/s1
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n/an/an/an/a 7.06E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344069
PNG
(CHEMBL1777862 | rac-3-(4-(2-chloro-4-cyanophenoxy)...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2Cl)C#N)cc1
Show InChI InChI=1S/C19H14ClNO3/c1-2-3-15(11-19(22)23)14-5-7-16(8-6-14)24-18-9-4-13(12-21)10-17(18)20/h4-10,15H,11H2,1H3,(H,22,23)
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n/an/an/an/a 519n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells assessed as [3H]IP3 production in presence of 10% human serum

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344078
PNG
(CHEMBL1777872 | rac-3-(4-(2-p-tolyl-4,5,6,7-tetrah...)
Show SMILES CC#CC(CC(O)=O)c1ccc(OC2CCCc3nc(sc23)-c2ccc(C)cc2)cc1
Show InChI InChI=1S/C26H25NO3S/c1-3-5-20(16-24(28)29)18-12-14-21(15-13-18)30-23-7-4-6-22-25(23)31-26(27-22)19-10-8-17(2)9-11-19/h8-15,20,23H,4,6-7,16H2,1-2H3,(H,28,29)
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n/an/an/an/a 51n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344083
PNG
(CHEMBL1777871 | rac-5-(1-(4-(benzyloxy)phenyl)but-...)
Show SMILES CC#CC(c1oc(=O)[nH]c1O)c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C20H17NO4/c1-2-6-17(18-19(22)21-20(23)25-18)15-9-11-16(12-10-15)24-13-14-7-4-3-5-8-14/h3-5,7-12,17,22H,13H2,1H3,(H,21,23)
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n/an/an/an/a 954n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344073
PNG
(CHEMBL1777866 | rac-3-(4-(3-chloro-5-(trifluoromet...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1
Show InChI InChI=1S/C18H13ClF3NO3/c1-2-3-12(8-16(24)25)11-4-6-14(7-5-11)26-17-15(19)9-13(10-23-17)18(20,21)22/h4-7,9-10,12H,8H2,1H3,(H,24,25)
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n/an/an/an/a 409n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells assessed as [3H]IP3 production in presence of 10% human serum

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344079
PNG
(CHEMBL1777873 | rac-3-(4-(cyclopentyloxy)phenyl)he...)
Show SMILES CC#CC(CC(O)=O)c1ccc(OC2CCCC2)cc1
Show InChI InChI=1S/C17H20O3/c1-2-5-14(12-17(18)19)13-8-10-16(11-9-13)20-15-6-3-4-7-15/h8-11,14-15H,3-4,6-7,12H2,1H3,(H,18,19)
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n/an/an/an/a 114n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344071
PNG
(CHEMBL1777864 | rac-3-(4-(4-cyanonaphthalen-1-ylox...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(C#N)c3ccccc23)cc1
Show InChI InChI=1S/C23H17NO3/c1-2-5-17(14-23(25)26)16-8-11-19(12-9-16)27-22-13-10-18(15-24)20-6-3-4-7-21(20)22/h3-4,6-13,17H,14H2,1H3,(H,25,26)
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n/an/an/an/a 172n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells assessed as [3H]IP3 production in presence of 10% human serum

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344082
PNG
(CHEMBL1777875 | trans-rac-2-(4-(2-chloro-4-(triflu...)
Show SMILES CC#C[C@@]1(C[C@H]1C(O)=O)c1ccc(Oc2ccc(cc2Cl)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C20H14ClF3O3/c1-2-9-19(11-15(19)18(25)26)12-3-6-14(7-4-12)27-17-8-5-13(10-16(17)21)20(22,23)24/h3-8,10,15H,11H2,1H3,(H,25,26)/t15-,19+/m0/s1
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n/an/an/an/a 2.45E+4n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344069
PNG
(CHEMBL1777862 | rac-3-(4-(2-chloro-4-cyanophenoxy)...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2Cl)C#N)cc1
Show InChI InChI=1S/C19H14ClNO3/c1-2-3-15(11-19(22)23)14-5-7-16(8-6-14)24-18-9-4-13(12-21)10-17(18)20/h4-10,15H,11H2,1H3,(H,22,23)
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n/an/an/an/a 597n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells assessed as [3H]IP3 production in presence of 0.4% serum albumin

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344084
PNG
(CHEMBL1777876 | rac-5-(1-(4-(2-(difluoromethoxy)-4...)
Show SMILES CC#CC(c1oc(=O)[nH]c1O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1
Show InChI InChI=1S/C21H14F5NO5/c1-2-3-14(17-18(28)27-20(29)32-17)11-4-7-13(8-5-11)30-15-9-6-12(21(24,25)26)10-16(15)31-19(22)23/h4-10,14,19,28H,1H3,(H,27,29)
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n/an/an/an/a 124n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344068
PNG
(CHEMBL1777861 | rac-3-(4-(2-(difluoromethoxy)-4-(t...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1
Show InChI InChI=1S/C20H15F5O4/c1-2-3-13(10-18(26)27)12-4-7-15(8-5-12)28-16-9-6-14(20(23,24)25)11-17(16)29-19(21)22/h4-9,11,13,19H,10H2,1H3,(H,26,27)
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n/an/an/an/a 71n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344067
PNG
(CHEMBL1777860 | rac-3-(4-(2-methyl-4-(trifluoromet...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2C)C(F)(F)F)cc1
Show InChI InChI=1S/C20H17F3O3/c1-3-4-15(12-19(24)25)14-5-8-17(9-6-14)26-18-10-7-16(11-13(18)2)20(21,22)23/h5-11,15H,12H2,1-2H3,(H,24,25)
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n/an/an/an/a 94n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Mus musculus)		BDBM50344079
PNG
(CHEMBL1777873 | rac-3-(4-(cyclopentyloxy)phenyl)he...)
Show SMILES CC#CC(CC(O)=O)c1ccc(OC2CCCC2)cc1
Show InChI InChI=1S/C17H20O3/c1-2-5-14(12-17(18)19)13-8-10-16(11-9-13)20-15-6-3-4-7-15/h8-11,14-15H,3-4,6-7,12H2,1H3,(H,18,19)
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n/an/an/an/a 124n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344072
PNG
(CHEMBL1777865 | rac-3-(4-(4-(trifluoromethyl)napht...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(c3ccccc23)C(F)(F)F)cc1
Show InChI InChI=1S/C23H17F3O3/c1-2-5-16(14-22(27)28)15-8-10-17(11-9-15)29-21-13-12-20(23(24,25)26)18-6-3-4-7-19(18)21/h3-4,6-13,16H,14H2,1H3,(H,27,28)
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n/an/an/an/a 1.40E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344080
PNG
(CHEMBL1777855 | rac-3-(4-(2-(difluoromethoxy)-4-(t...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1F
Show InChI InChI=1S/C20H14F6O4/c1-2-3-11(8-18(27)28)14-6-5-13(10-15(14)21)29-16-7-4-12(20(24,25)26)9-17(16)30-19(22)23/h4-7,9-11,19H,8H2,1H3,(H,27,28)
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n/an/an/an/a 349n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells assessed as [3H]IP3 production in presence of 0.4% serum albumin

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344080
PNG
(CHEMBL1777855 | rac-3-(4-(2-(difluoromethoxy)-4-(t...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1F
Show InChI InChI=1S/C20H14F6O4/c1-2-3-11(8-18(27)28)14-6-5-13(10-15(14)21)29-16-7-4-12(20(24,25)26)9-17(16)30-19(22)23/h4-7,9-11,19H,8H2,1H3,(H,27,28)
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n/an/an/an/a 113n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344065
PNG
(2-(4-(2-chloro-4-(trifluoromethyl)phenoxy)benzyl)m...)
Show SMILES OC(=O)C(Cc1ccc(Oc2ccc(cc2Cl)C(F)(F)F)cc1)C(O)=O
Show InChI InChI=1S/C17H12ClF3O5/c18-13-8-10(17(19,20)21)3-6-14(13)26-11-4-1-9(2-5-11)7-12(15(22)23)16(24)25/h1-6,8,12H,7H2,(H,22,23)(H,24,25)
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n/an/an/an/a 970n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Mus musculus)		BDBM50344068
PNG
(CHEMBL1777861 | rac-3-(4-(2-(difluoromethoxy)-4-(t...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1
Show InChI InChI=1S/C20H15F5O4/c1-2-3-13(10-18(26)27)12-4-7-15(8-5-12)28-16-9-6-14(20(23,24)25)11-17(16)29-19(21)22/h4-9,11,13,19H,10H2,1H3,(H,26,27)
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n/an/an/an/a 77n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Mus musculus)		BDBM50344071
PNG
(CHEMBL1777864 | rac-3-(4-(4-cyanonaphthalen-1-ylox...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(C#N)c3ccccc23)cc1
Show InChI InChI=1S/C23H17NO3/c1-2-5-17(14-23(25)26)16-8-11-19(12-9-16)27-22-13-10-18(15-24)20-6-3-4-7-21(20)22/h3-4,6-13,17H,14H2,1H3,(H,25,26)
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n/an/an/an/a 93n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Mus musculus)		BDBM50344084
PNG
(CHEMBL1777876 | rac-5-(1-(4-(2-(difluoromethoxy)-4...)
Show SMILES CC#CC(c1oc(=O)[nH]c1O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1
Show InChI InChI=1S/C21H14F5NO5/c1-2-3-14(17-18(28)27-20(29)32-17)11-4-7-13(8-5-11)30-15-9-6-12(21(24,25)26)10-16(15)31-19(22)23/h4-10,14,19,28H,1H3,(H,27,29)
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n/an/an/an/a 266n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344070
PNG
(CHEMBL1777863 | rac-3-(4-(2-bromo-4-cyanophenoxy)p...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2Br)C#N)cc1
Show InChI InChI=1S/C19H14BrNO3/c1-2-3-15(11-19(22)23)14-5-7-16(8-6-14)24-18-9-4-13(12-21)10-17(18)20/h4-10,15H,11H2,1H3,(H,22,23)
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n/an/an/an/a 85n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50344080
PNG
(CHEMBL1777855 | rac-3-(4-(2-(difluoromethoxy)-4-(t...)
Show SMILES CC#CC(CC(O)=O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1F
Show InChI InChI=1S/C20H14F6O4/c1-2-3-11(8-18(27)28)14-6-5-13(10-15(14)21)29-16-7-4-12(20(24,25)26)9-17(16)30-19(22)23/h4-7,9-11,19H,8H2,1H3,(H,27,28)
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n/an/an/an/a 306n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells assessed as [3H]IP3 production in presence of 10% human serum

Bioorg Med Chem Lett 21: 3390-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.114
BindingDB Entry DOI: 10.7270/Q2KP82GX
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%