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PubMed code 25264476

Compile data set for download or QSAR
Found 8 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))		BDBM50102727
PNG
(CHEMBL3330550)
Show SMILES COc1ccc(F)c(c1)-c1ccc(Cc2ccc(cc2)N2N=C(C(C)C2CC(O)=O)c2ccccc2)c(C)c1 |c:23|
Show InChI InChI=1S/C33H31FN2O3/c1-21-17-26(29-19-28(39-3)15-16-30(29)34)12-11-25(21)18-23-9-13-27(14-10-23)36-31(20-32(37)38)22(2)33(35-36)24-7-5-4-6-8-24/h4-17,19,22,31H,18,20H2,1-3H3,(H,37,38)
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n/an/an/an/a 6n/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Modulation activity at human GPR40 expressed in HEK293 cells by IP-1 detection based HTRF assay

ACS Med Chem Lett 5: 954-5 (2014)


Article DOI: 10.1021/ml5002757
BindingDB Entry DOI: 10.7270/Q2NV9M1F
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50102728
PNG
(CHEMBL3330549)
Show SMILES CCC1C(CC(O)=O)N(N=C1C(F)(F)F)c1ccc(Cc2ccc(cc2C)-c2cc(OC)ccc2F)cc1 |c:9|
Show InChI InChI=1S/C29H28F4N2O3/c1-4-23-26(16-27(36)37)35(34-28(23)29(31,32)33)21-9-5-18(6-10-21)14-19-7-8-20(13-17(19)2)24-15-22(38-3)11-12-25(24)30/h5-13,15,23,26H,4,14,16H2,1-3H3,(H,36,37)
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n/an/an/an/a 20n/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Modulation activity at human GPR40 expressed in HEK293 cells by IP-1 detection based HTRF assay

ACS Med Chem Lett 5: 954-5 (2014)


Article DOI: 10.1021/ml5002757
BindingDB Entry DOI: 10.7270/Q2NV9M1F
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50102731
PNG
(CHEMBL3330547)
Show SMILES Cc1ccccc1Oc1ccc(cc1)N1N=C(CC1CC(O)=O)C#N |c:17|
Show InChI InChI=1S/C19H17N3O3/c1-13-4-2-3-5-18(13)25-17-8-6-15(7-9-17)22-16(11-19(23)24)10-14(12-20)21-22/h2-9,16H,10-11H2,1H3,(H,23,24)
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n/an/an/an/a 560n/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Modulation activity at human GPR40 expressed in HEK293 cells by IP-1 detection based HTRF assay

ACS Med Chem Lett 5: 954-5 (2014)


Article DOI: 10.1021/ml5002757
BindingDB Entry DOI: 10.7270/Q2NV9M1F
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50102728
PNG
(CHEMBL3330549)
Show SMILES CCC1C(CC(O)=O)N(N=C1C(F)(F)F)c1ccc(Cc2ccc(cc2C)-c2cc(OC)ccc2F)cc1 |c:9|
Show InChI InChI=1S/C29H28F4N2O3/c1-4-23-26(16-27(36)37)35(34-28(23)29(31,32)33)21-9-5-18(6-10-21)14-19-7-8-20(13-17(19)2)24-15-22(38-3)11-12-25(24)30/h5-13,15,23,26H,4,14,16H2,1-3H3,(H,36,37)
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n/an/an/an/a 20n/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Modulation activity at human GPR40 expressed in HEK293 cells by IP-1 detection based HTRF assay

ACS Med Chem Lett 5: 954-5 (2014)


Article DOI: 10.1021/ml5002757
BindingDB Entry DOI: 10.7270/Q2NV9M1F
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50102730
PNG
(CHEMBL3330548)
Show SMILES COc1cccc(c1)-c1ccc(Oc2ccc(cc2)N2N=C(CC2CC(O)=O)C(F)(F)F)c(C)c1 |c:22|
Show InChI InChI=1S/C26H23F3N2O4/c1-16-12-18(17-4-3-5-22(13-17)34-2)6-11-23(16)35-21-9-7-19(8-10-21)31-20(15-25(32)33)14-24(30-31)26(27,28)29/h3-13,20H,14-15H2,1-2H3,(H,32,33)
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n/an/an/an/a 290n/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Modulation activity at human GPR40 expressed in HEK293 cells by IP-1 detection based HTRF assay

ACS Med Chem Lett 5: 954-5 (2014)


Article DOI: 10.1021/ml5002757
BindingDB Entry DOI: 10.7270/Q2NV9M1F
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50102730
PNG
(CHEMBL3330548)
Show SMILES COc1cccc(c1)-c1ccc(Oc2ccc(cc2)N2N=C(CC2CC(O)=O)C(F)(F)F)c(C)c1 |c:22|
Show InChI InChI=1S/C26H23F3N2O4/c1-16-12-18(17-4-3-5-22(13-17)34-2)6-11-23(16)35-21-9-7-19(8-10-21)31-20(15-25(32)33)14-24(30-31)26(27,28)29/h3-13,20H,14-15H2,1-2H3,(H,32,33)
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n/an/an/an/a 290n/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Modulation activity at human GPR40 expressed in HEK293 cells by IP-1 detection based HTRF assay

ACS Med Chem Lett 5: 954-5 (2014)


Article DOI: 10.1021/ml5002757
BindingDB Entry DOI: 10.7270/Q2NV9M1F
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50102727
PNG
(CHEMBL3330550)
Show SMILES COc1ccc(F)c(c1)-c1ccc(Cc2ccc(cc2)N2N=C(C(C)C2CC(O)=O)c2ccccc2)c(C)c1 |c:23|
Show InChI InChI=1S/C33H31FN2O3/c1-21-17-26(29-19-28(39-3)15-16-30(29)34)12-11-25(21)18-23-9-13-27(14-10-23)36-31(20-32(37)38)22(2)33(35-36)24-7-5-4-6-8-24/h4-17,19,22,31H,18,20H2,1-3H3,(H,37,38)
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PubMed
n/an/an/an/a 6n/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Modulation activity at human GPR40 expressed in HEK293 cells by IP-1 detection based HTRF assay

ACS Med Chem Lett 5: 954-5 (2014)


Article DOI: 10.1021/ml5002757
BindingDB Entry DOI: 10.7270/Q2NV9M1F
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50102731
PNG
(CHEMBL3330547)
Show SMILES Cc1ccccc1Oc1ccc(cc1)N1N=C(CC1CC(O)=O)C#N |c:17|
Show InChI InChI=1S/C19H17N3O3/c1-13-4-2-3-5-18(13)25-17-8-6-15(7-9-17)22-16(11-19(23)24)10-14(12-20)21-22/h2-9,16H,10-11H2,1H3,(H,23,24)
PDB

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PubMed
n/an/an/an/a 560n/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Modulation activity at human GPR40 expressed in HEK293 cells by IP-1 detection based HTRF assay

ACS Med Chem Lett 5: 954-5 (2014)


Article DOI: 10.1021/ml5002757
BindingDB Entry DOI: 10.7270/Q2NV9M1F
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%