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PubMed code 30392954

Compile data set for download or QSAR
Found 57 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
Solute carrier organic anion transporter family member 1B1


(Homo sapiens (Human))		BDBM50386790
PNG
(CHEMBL1829174 | CHEMBL2047159 | TAK-875 | US119052...)
Show SMILES Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3[C@H](CC(O)=O)COc3c2)c1 |r|
Show InChI InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
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n/an/a 2.28E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human OATP1BA

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family C member 2


(Homo sapiens (Human))		BDBM50386790
PNG
(CHEMBL1829174 | CHEMBL2047159 | TAK-875 | US119052...)
Show SMILES Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3[C@H](CC(O)=O)COc3c2)c1 |r|
Show InChI InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
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n/an/a 2.41E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human MRP2

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3


(Homo sapiens (Human))		BDBM50386790
PNG
(CHEMBL1829174 | CHEMBL2047159 | TAK-875 | US119052...)
Show SMILES Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3[C@H](CC(O)=O)COc3c2)c1 |r|
Show InChI InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
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n/an/a 1.12E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human OATP1B3

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3


(Homo sapiens (Human))		BDBM50466485
PNG
(CHEMBL4288001)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m0/s1
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n/an/a 3.95E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human OATP1B3

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50466485
PNG
(CHEMBL4288001)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m0/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch-clamp assay

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50466485
PNG
(CHEMBL4288001)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m0/s1
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n/an/a 6.05E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))		BDBM50466485
PNG
(CHEMBL4288001)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m0/s1
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n/an/a 8.47E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin)

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family C member 2


(Homo sapiens (Human))		BDBM50466485
PNG
(CHEMBL4288001)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human MRP2

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50466485
PNG
(CHEMBL4288001)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50466485
PNG
(CHEMBL4288001)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50466485
PNG
(CHEMBL4288001)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1


(Homo sapiens (Human))		BDBM50466485
PNG
(CHEMBL4288001)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human OATP1BA

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50466485
PNG
(CHEMBL4288001)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466501
PNG
(CHEMBL4286165)
Show SMILES OC(=O)CCc1ccc(OCC2COc3ccc(Br)cc3O2)cc1F
Show InChI InChI=1S/C18H16BrFO5/c19-12-3-5-16-17(7-12)25-14(10-24-16)9-23-13-4-1-11(15(20)8-13)2-6-18(21)22/h1,3-5,7-8,14H,2,6,9-10H2,(H,21,22)
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n/an/an/an/a 2.24E+3n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466505
PNG
(CHEMBL4294530)
Show SMILES Cn1nncc1C(CC(O)=O)c1ccc(OCC2COc3ccc(Cl)cc3O2)cc1
Show InChI InChI=1S/C21H20ClN3O5/c1-25-18(10-23-24-25)17(9-21(26)27)13-2-5-15(6-3-13)28-11-16-12-29-19-7-4-14(22)8-20(19)30-16/h2-8,10,16-17H,9,11-12H2,1H3,(H,26,27)
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n/an/an/an/a 3.87E+3n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466510
PNG
(CHEMBL4294975)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3cccc(Cl)c3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-4-15(11-20(23)24)14-7-9-16(10-8-14)25-12-17-13-26-19-6-3-5-18(22)21(19)27-17/h3,5-10,15,17H,11-13H2,1H3,(H,23,24)/t15-,17-/m0/s1
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n/an/an/an/a 520n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466511
PNG
(CHEMBL4279826)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(F)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19FO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m0/s1
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n/an/an/an/a 210n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466486
PNG
(CHEMBL4283015)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(cc3O2)S(C)(=O)=O)cc1 |r|
Show InChI InChI=1S/C22H22O7S/c1-3-4-16(11-22(23)24)15-5-7-17(8-6-15)27-13-18-14-28-20-10-9-19(30(2,25)26)12-21(20)29-18/h5-10,12,16,18H,11,13-14H2,1-2H3,(H,23,24)/t16-,18-/m0/s1
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n/an/an/an/a 2.72E+4n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466489
PNG
(CHEMBL4281714)
Show SMILES OC(=O)CCc1ccc(OCC2COc3ccc(Cl)cc3O2)cc1F
Show InChI InChI=1S/C18H16ClFO5/c19-12-3-5-16-17(7-12)25-14(10-24-16)9-23-13-4-1-11(15(20)8-13)2-6-18(21)22/h1,3-5,7-8,14H,2,6,9-10H2,(H,21,22)
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n/an/an/an/a 830n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466490
PNG
(CHEMBL4281376)
Show SMILES OC(=O)CC(c1ccc(F)cc1)c1ccc(OCC2COc3ccc(Cl)cc3O2)cc1
Show InChI InChI=1S/C24H20ClFO5/c25-17-5-10-22-23(11-17)31-20(14-30-22)13-29-19-8-3-16(4-9-19)21(12-24(27)28)15-1-6-18(26)7-2-15/h1-11,20-21H,12-14H2,(H,27,28)
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n/an/an/an/a 4.31E+3n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466491
PNG
(CHEMBL4285582)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccccc3O2)cc1 |r|
Show InChI InChI=1S/C21H20O5/c1-2-5-16(12-21(22)23)15-8-10-17(11-9-15)24-13-18-14-25-19-6-3-4-7-20(19)26-18/h3-4,6-11,16,18H,12-14H2,1H3,(H,22,23)/t16-,18-/m0/s1
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n/an/an/an/a 90n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466485
PNG
(CHEMBL4288001)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m0/s1
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n/an/an/an/a 46n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at GPR40 (unknown origin)

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466493
PNG
(CHEMBL4286382)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(OC(F)(F)F)cc3O2)cc1 |r|
Show InChI InChI=1S/C22H19F3O6/c1-2-3-15(10-21(26)27)14-4-6-16(7-5-14)28-12-18-13-29-19-9-8-17(11-20(19)30-18)31-22(23,24)25/h4-9,11,15,18H,10,12-13H2,1H3,(H,26,27)/t15-,18-/m0/s1
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n/an/an/an/a 700n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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n/an/an/an/a 4.80E+3n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466504
PNG
(CHEMBL4277516)
Show SMILES OC(=O)CC(c1cnco1)c1ccc(OCC2COc3ccc(Cl)cc3O2)cc1
Show InChI InChI=1S/C21H18ClNO6/c22-14-3-6-18-19(7-14)29-16(11-27-18)10-26-15-4-1-13(2-5-15)17(8-21(24)25)20-9-23-12-28-20/h1-7,9,12,16-17H,8,10-11H2,(H,24,25)
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n/an/an/an/a 1.03E+3n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466522
PNG
(CHEMBL4278799)
Show SMILES CS(=O)(=O)CCCOc1ccc2CCC(COc3ccc(CCC(O)=O)c(F)c3)Oc2c1
Show InChI InChI=1S/C23H27FO7S/c1-32(27,28)12-2-11-29-19-8-4-17-5-9-20(31-22(17)14-19)15-30-18-7-3-16(21(24)13-18)6-10-23(25)26/h3-4,7-8,13-14,20H,2,5-6,9-12,15H2,1H3,(H,25,26)
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n/an/an/an/a 3.63E+4n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466484
PNG
(CHEMBL4289597)
Show SMILES COc1ccc2OCC(COc3ccc(CCC(O)=O)c(F)c3)Oc2c1
Show InChI InChI=1S/C19H19FO6/c1-23-13-5-6-17-18(9-13)26-15(11-25-17)10-24-14-4-2-12(16(20)8-14)3-7-19(21)22/h2,4-6,8-9,15H,3,7,10-11H2,1H3,(H,21,22)
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n/an/an/an/a 1.47E+3n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466488
PNG
(CHEMBL4284094)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(cc3O2)C(=O)N(C)C)cc1 |r|
Show InChI InChI=1S/C24H25NO6/c1-4-5-17(13-23(26)27)16-6-9-19(10-7-16)29-14-20-15-30-21-11-8-18(12-22(21)31-20)24(28)25(2)3/h6-12,17,20H,13-15H2,1-3H3,(H,26,27)/t17-,20-/m0/s1
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n/an/an/an/a>3.00E+4n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466492
PNG
(CHEMBL4277181)
Show SMILES COc1ccc2OC[C@H](COc3ccc(cc3)[C@H](CC(O)=O)C#CC)Oc2c1 |r|
Show InChI InChI=1S/C22H22O6/c1-3-4-16(11-22(23)24)15-5-7-17(8-6-15)26-13-19-14-27-20-10-9-18(25-2)12-21(20)28-19/h5-10,12,16,19H,11,13-14H2,1-2H3,(H,23,24)/t16-,19-/m0/s1
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n/an/an/an/a 130n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466494
PNG
(CHEMBL4290886)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(cc3O2)C#N)cc1 |r|
Show InChI InChI=1S/C22H19NO5/c1-2-3-17(11-22(24)25)16-5-7-18(8-6-16)26-13-19-14-27-20-9-4-15(12-23)10-21(20)28-19/h4-10,17,19H,11,13-14H2,1H3,(H,24,25)/t17-,19-/m0/s1
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n/an/an/an/a 2.10E+3n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466502
PNG
(CHEMBL4278249)
Show SMILES OC(=O)CCc1ccc(OCC2COc3cc(Br)ccc3O2)cc1F
Show InChI InChI=1S/C18H16BrFO5/c19-12-3-5-16-17(7-12)24-10-14(25-16)9-23-13-4-1-11(15(20)8-13)2-6-18(21)22/h1,3-5,7-8,14H,2,6,9-10H2,(H,21,22)
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n/an/an/an/a 980n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466507
PNG
(CHEMBL4279744)
Show SMILES CC#C[C@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18+/m1/s1
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n/an/an/an/a 3.40E+3n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466509
PNG
(CHEMBL4291567)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3c(Cl)cccc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-4-15(11-20(23)24)14-7-9-16(10-8-14)25-12-17-13-26-21-18(22)5-3-6-19(21)27-17/h3,5-10,15,17H,11-13H2,1H3,(H,23,24)/t15-,17-/m0/s1
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n/an/an/an/a 170n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466512
PNG
(CHEMBL4287731)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(Br)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19BrO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m0/s1
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n/an/an/an/a 210n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Glucose-dependent insulinotropic receptor


(Homo sapiens (Human))		BDBM50466485
PNG
(CHEMBL4288001)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at GPR119 (unknown origin)

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466519
PNG
(CHEMBL4287775)
Show SMILES Cn1ccnc1C(CC(O)=O)c1ccc(OCC2COc3ccc(Cl)cc3O2)cc1
Show InChI InChI=1S/C22H21ClN2O5/c1-25-9-8-24-22(25)18(11-21(26)27)14-2-5-16(6-3-14)28-12-17-13-29-19-7-4-15(23)10-20(19)30-17/h2-10,17-18H,11-13H2,1H3,(H,26,27)
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n/an/an/an/a 5.88E+3n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466521
PNG
(CHEMBL4283655)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3cc(Cl)ccc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-20-11-16(22)6-9-19(20)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m0/s1
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n/an/an/an/a 110n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50386790
PNG
(CHEMBL1829174 | CHEMBL2047159 | TAK-875 | US119052...)
Show SMILES Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3[C@H](CC(O)=O)COc3c2)c1 |r|
Show InChI InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
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n/an/an/an/a 80n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466495
PNG
(CHEMBL4287463)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(CO)cc3O2)cc1 |r|
Show InChI InChI=1S/C22H22O6/c1-2-3-17(11-22(24)25)16-5-7-18(8-6-16)26-13-19-14-27-20-9-4-15(12-23)10-21(20)28-19/h4-10,17,19,23H,11-14H2,1H3,(H,24,25)/t17-,19-/m0/s1
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n/an/an/an/a>3.00E+4n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466496
PNG
(CHEMBL4292184)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(cc3O2)C(=O)N2CCOCC2)cc1 |r|
Show InChI InChI=1S/C26H27NO7/c1-2-3-19(15-25(28)29)18-4-7-21(8-5-18)32-16-22-17-33-23-9-6-20(14-24(23)34-22)26(30)27-10-12-31-13-11-27/h4-9,14,19,22H,10-13,15-17H2,1H3,(H,28,29)/t19-,22-/m0/s1
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n/an/an/an/a>5.00E+4n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466514
PNG
(CHEMBL4281717)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@@H]2COc3ccc(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18+/m0/s1
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n/an/an/an/a 260n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466517
PNG
(CHEMBL4279540)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(cc3O2)C(C)=O)cc1 |r|
Show InChI InChI=1S/C23H22O6/c1-3-4-18(12-23(25)26)16-5-8-19(9-6-16)27-13-20-14-28-21-10-7-17(15(2)24)11-22(21)29-20/h5-11,18,20H,12-14H2,1-2H3,(H,25,26)/t18-,20-/m0/s1
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n/an/an/an/a>3.00E+4n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466520
PNG
(CHEMBL4283988)
Show SMILES OC(=O)CC1(COC1)c1ccc(OCC2COc3ccc(Cl)cc3O2)cc1
Show InChI InChI=1S/C20H19ClO6/c21-14-3-6-17-18(7-14)27-16(10-26-17)9-25-15-4-1-13(2-5-15)20(8-19(22)23)11-24-12-20/h1-7,16H,8-12H2,(H,22,23)
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n/an/an/an/a 8.06E+3n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466500
PNG
(CHEMBL4285148)
Show SMILES COCCOc1ccc2CCC(COc3ccc(CCC(O)=O)c(F)c3)Oc2c1
Show InChI InChI=1S/C22H25FO6/c1-26-10-11-27-18-7-3-16-4-8-19(29-21(16)13-18)14-28-17-6-2-15(20(23)12-17)5-9-22(24)25/h2-3,6-7,12-13,19H,4-5,8-11,14H2,1H3,(H,24,25)
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n/an/an/an/a 2.37E+3n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466515
PNG
(CHEMBL4279126)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(C)cc3O2)cc1 |r|
Show InChI InChI=1S/C22H22O5/c1-3-4-17(12-22(23)24)16-6-8-18(9-7-16)25-13-19-14-26-20-10-5-15(2)11-21(20)27-19/h5-11,17,19H,12-14H2,1-2H3,(H,23,24)/t17-,19-/m0/s1
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n/an/an/an/a 120n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466513
PNG
(CHEMBL4285740)
Show SMILES CCOC(CC(O)=O)c1ccc(OCC2COc3ccc(Cl)cc3O2)cc1
Show InChI InChI=1S/C20H21ClO6/c1-2-24-18(10-20(22)23)13-3-6-15(7-4-13)25-11-16-12-26-17-8-5-14(21)9-19(17)27-16/h3-9,16,18H,2,10-12H2,1H3,(H,22,23)
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n/an/an/an/a 640n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466508
PNG
(CHEMBL4289942)
Show SMILES CC#C[C@H](CC(O)=O)c1ccc(OC[C@@H]2COc3ccc(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m1/s1
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n/an/an/an/a 5.04E+3n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466503
PNG
(CHEMBL4288867)
Show SMILES CC#CC(CC(O)=O)c1ccc(OCC2COc3ccc(Cl)cc3O2)cc1
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)
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n/an/an/an/a 100n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466499
PNG
(CHEMBL4288499)
Show SMILES COc1ccc2CCC(COc3ccc(CCC(O)=O)c(F)c3)Oc2c1
Show InChI InChI=1S/C20H21FO5/c1-24-15-6-3-14-4-8-17(26-19(14)11-15)12-25-16-7-2-13(18(21)10-16)5-9-20(22)23/h2-3,6-7,10-11,17H,4-5,8-9,12H2,1H3,(H,22,23)
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n/an/an/an/a 2.11E+3n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466497
PNG
(CHEMBL4293798)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3cc(F)c(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H18ClFO5/c1-2-3-14(8-21(24)25)13-4-6-15(7-5-13)26-11-16-12-27-19-10-18(23)17(22)9-20(19)28-16/h4-7,9-10,14,16H,8,11-12H2,1H3,(H,24,25)/t14-,16-/m0/s1
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n/an/an/an/a 210n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466518
PNG
(CHEMBL4283222)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3cc(Cl)c(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H18Cl2O5/c1-2-3-14(8-21(24)25)13-4-6-15(7-5-13)26-11-16-12-27-19-9-17(22)18(23)10-20(19)28-16/h4-7,9-10,14,16H,8,11-12H2,1H3,(H,24,25)/t14-,16-/m0/s1
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n/an/an/an/a 150n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466516
PNG
(CHEMBL4294274)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(OC(C)C)cc3O2)cc1 |r|
Show InChI InChI=1S/C24H26O6/c1-4-5-18(12-24(25)26)17-6-8-19(9-7-17)27-14-21-15-28-22-11-10-20(29-16(2)3)13-23(22)30-21/h6-11,13,16,18,21H,12,14-15H2,1-3H3,(H,25,26)/t18-,21-/m0/s1
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n/an/an/an/a 280n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466506
PNG
(CHEMBL4294582)
Show SMILES OC(=O)CC(c1ccncc1)c1ccc(OCC2COc3ccc(Cl)cc3O2)cc1
Show InChI InChI=1S/C23H20ClNO5/c24-17-3-6-21-22(11-17)30-19(14-29-21)13-28-18-4-1-15(2-5-18)20(12-23(26)27)16-7-9-25-10-8-16/h1-11,19-20H,12-14H2,(H,26,27)
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n/an/an/an/a 1.17E+3n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466498
PNG
(CHEMBL4290397)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3cc(Br)c(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H18BrClO5/c1-2-3-14(8-21(24)25)13-4-6-15(7-5-13)26-11-16-12-27-19-9-17(22)18(23)10-20(19)28-16/h4-7,9-10,14,16H,8,11-12H2,1H3,(H,24,25)/t14-,16-/m0/s1
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n/an/an/an/a 200n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466523
PNG
(CHEMBL4282779)
Show SMILES OC(=O)CCc1ccc(NCC2COc3ccc(Cl)cc3O2)cc1F
Show InChI InChI=1S/C18H17ClFNO4/c19-12-3-5-16-17(7-12)25-14(10-24-16)9-21-13-4-1-11(15(20)8-13)2-6-18(22)23/h1,3-5,7-8,14,21H,2,6,9-10H2,(H,22,23)
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n/an/an/an/a 1.36E+4n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466485
PNG
(CHEMBL4288001)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m0/s1
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n/an/an/an/a 50n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466487
PNG
(CHEMBL4291179)
Show SMILES Cn1cncc1C(CC(O)=O)c1ccc(OCC2COc3ccc(Cl)cc3O2)cc1
Show InChI InChI=1S/C22H21ClN2O5/c1-25-13-24-10-19(25)18(9-22(26)27)14-2-5-16(6-3-14)28-11-17-12-29-20-7-4-15(23)8-21(20)30-17/h2-8,10,13,17-18H,9,11-12H2,1H3,(H,26,27)
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n/an/an/an/a 3.06E+3n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%