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Compile Data Set for Download or QSAR

Found 28 hits from Cadila Healthcare Ltd.   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50201656
PNG
(CHEMBL3966739)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C3CC3)c2)cc1
Show InChI InChI=1S/C28H29NO3S/c1-2-4-25(16-28(30)31)24-7-11-27(12-8-24)32-19-22-6-3-5-21(15-22)17-29(26-9-10-26)18-23-13-14-33-20-23/h3,5-8,11-15,20,25-26H,9-10,16-19H2,1H3,(H,30,31)/t25-/m0/s1
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n/an/an/an/a 1.90n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 20 hrs by beta-gal based luciferase reporter gene assay


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50201696
PNG
(CHEMBL3914418)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C3CCSCC3)c2)cc1
Show InChI InChI=1S/C30H33NO3S2/c1-2-4-27(18-30(32)33)26-7-9-29(10-8-26)34-21-24-6-3-5-23(17-24)19-31(20-25-11-14-36-22-25)28-12-15-35-16-13-28/h3,5-11,14,17,22,27-28H,12-13,15-16,18-21H2,1H3,(H,32,33)/t27-/m0/s1
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n/an/an/an/a 7.90n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 20 hrs by beta-gal based luciferase reporter gene assay


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50201670
PNG
(CHEMBL3930086)
Show SMILES [Ca++].CC#C[C@@H](CC([O-])=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C(C)C)c2)cc1.CC#C[C@@H](CC([O-])=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C(C)C)c2)cc1
Show InChI InChI=1S/2C28H31NO3S.Ca/c2*1-4-6-26(16-28(30)31)25-9-11-27(12-10-25)32-19-23-8-5-7-22(15-23)17-29(21(2)3)18-24-13-14-33-20-24;/h2*5,7-15,20-21,26H,16-19H2,1-3H3,(H,30,31);/q;;+2/p-2/t2*26-;/m00./s1
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n/an/an/an/a 11n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells assessed as induction of IP1 formation after 1 hr by ELISA


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50201677
PNG
(CHEMBL3931296)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CNCc3ccsc3)c2)cc1
Show InChI InChI=1S/C25H25NO3S/c1-2-4-23(14-25(27)28)22-7-9-24(10-8-22)29-17-20-6-3-5-19(13-20)15-26-16-21-11-12-30-18-21/h3,5-13,18,23,26H,14-17H2,1H3,(H,27,28)/t23-/m0/s1
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n/an/an/an/a 118n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 20 hrs by beta-gal based luciferase reporter gene assay


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50362690
PNG
(CHEMBL1829173)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(c2)-c2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C26H21F3O3/c1-2-4-21(16-25(30)31)20-9-13-24(14-10-20)32-17-18-5-3-6-22(15-18)19-7-11-23(12-8-19)26(27,28)29/h3,5-15,21H,16-17H2,1H3,(H,30,31)/t21-/m0/s1
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n/an/an/an/a 2.20n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 20 hrs by beta-gal based luciferase reporter gene assay


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50201678
PNG
(CHEMBL3896509)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)Cc3ccncc3)c2)cc1
Show InChI InChI=1S/C31H30N2O3S/c1-2-4-29(18-31(34)35)28-7-9-30(10-8-28)36-22-26-6-3-5-25(17-26)20-33(21-27-13-16-37-23-27)19-24-11-14-32-15-12-24/h3,5-17,23,29H,18-22H2,1H3,(H,34,35)/t29-/m0/s1
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n/an/an/an/a 1.90n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 20 hrs by beta-gal based luciferase reporter gene assay


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50201679
PNG
(CHEMBL3957744)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CN(CCO)Cc3ccsc3)c2)cc1
Show InChI InChI=1S/C27H29NO4S/c1-2-4-25(16-27(30)31)24-7-9-26(10-8-24)32-19-22-6-3-5-21(15-22)17-28(12-13-29)18-23-11-14-33-20-23/h3,5-11,14-15,20,25,29H,12-13,16-19H2,1H3,(H,30,31)/t25-/m0/s1
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n/an/an/an/a 12n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 20 hrs by beta-gal based luciferase reporter gene assay


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Rattus norvegicus)
BDBM50386790
PNG
(CHEMBL1829174 | CHEMBL2047159 | TAK-875)
Show SMILES Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3[C@H](CC(O)=O)COc3c2)c1
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 2.70E+4n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at GPR40 in rat RINm cells assessed as increase glucose-stimulated insulin secretion after 1 hr by ELISA


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50201680
PNG
(CHEMBL3922381)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)CC(F)(F)F)c2)cc1
Show InChI InChI=1S/C27H26F3NO3S/c1-2-4-24(14-26(32)33)23-7-9-25(10-8-23)34-17-21-6-3-5-20(13-21)15-31(19-27(28,29)30)16-22-11-12-35-18-22/h3,5-13,18,24H,14-17,19H2,1H3,(H,32,33)/t24-/m0/s1
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n/an/an/an/a 0.800n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 20 hrs by beta-gal based luciferase reporter gene assay


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50201681
PNG
(CHEMBL3951157)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C3CCCC3)c2)cc1
Show InChI InChI=1S/C30H33NO3S/c1-2-6-27(18-30(32)33)26-11-13-29(14-12-26)34-21-24-8-5-7-23(17-24)19-31(28-9-3-4-10-28)20-25-15-16-35-22-25/h5,7-8,11-17,22,27-28H,3-4,9-10,18-21H2,1H3,(H,32,33)/t27-/m0/s1
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n/an/an/an/a 4.60n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 20 hrs by beta-gal based luciferase reporter gene assay


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50201682
PNG
(CHEMBL3918387)
Show SMILES CCS(=O)(=O)N(Cc1ccsc1)Cc1cccc(COc2ccc(cc2)[C@H](CC(O)=O)C#CC)c1
Show InChI InChI=1S/C27H29NO5S2/c1-3-6-25(16-27(29)30)24-9-11-26(12-10-24)33-19-22-8-5-7-21(15-22)17-28(35(31,32)4-2)18-23-13-14-34-20-23/h5,7-15,20,25H,4,16-19H2,1-2H3,(H,29,30)/t25-/m0/s1
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n/an/an/an/a 7n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 20 hrs by beta-gal based luciferase reporter gene assay


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50201683
PNG
(CHEMBL3933446)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C3CCS(=O)(=O)CC3)c2)cc1
Show InChI InChI=1S/C30H33NO5S2/c1-2-4-27(18-30(32)33)26-7-9-29(10-8-26)36-21-24-6-3-5-23(17-24)19-31(20-25-11-14-37-22-25)28-12-15-38(34,35)16-13-28/h3,5-11,14,17,22,27-28H,12-13,15-16,18-21H2,1H3,(H,32,33)/t27-/m0/s1
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n/an/an/an/a 17n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 20 hrs by beta-gal based luciferase reporter gene assay


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50386790
PNG
(CHEMBL1829174 | CHEMBL2047159 | TAK-875)
Show SMILES Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3[C@H](CC(O)=O)COc3c2)c1
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 1.90n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 20 hrs by beta-gal based luciferase reporter gene assay


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50201684
PNG
(CHEMBL3894356)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CN(C)Cc3ccsc3)c2)cc1
Show InChI InChI=1S/C26H27NO3S/c1-3-5-24(15-26(28)29)23-8-10-25(11-9-23)30-18-21-7-4-6-20(14-21)16-27(2)17-22-12-13-31-19-22/h4,6-14,19,24H,15-18H2,1-2H3,(H,28,29)/t24-/m0/s1
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n/an/an/an/a 38n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 20 hrs by beta-gal based luciferase reporter gene assay


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50201685
PNG
(CHEMBL3913383)
Show SMILES COCCN(Cc1ccsc1)Cc1cccc(COc2ccc(cc2)[C@H](CC(O)=O)C#CC)c1
Show InChI InChI=1S/C28H31NO4S/c1-3-5-26(17-28(30)31)25-8-10-27(11-9-25)33-20-23-7-4-6-22(16-23)18-29(13-14-32-2)19-24-12-15-34-21-24/h4,6-12,15-16,21,26H,13-14,17-20H2,1-2H3,(H,30,31)/t26-/m0/s1
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n/an/an/an/a 8.60n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 20 hrs by beta-gal based luciferase reporter gene assay


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50201686
PNG
(CHEMBL3975239)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C(C)C)c2)cc1
Show InChI InChI=1S/C28H31NO3S/c1-4-6-26(16-28(30)31)25-9-11-27(12-10-25)32-19-23-8-5-7-22(15-23)17-29(21(2)3)18-24-13-14-33-20-24/h5,7-15,20-21,26H,16-19H2,1-3H3,(H,30,31)/t26-/m0/s1
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n/an/an/an/a 8.60n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 20 hrs by beta-gal based luciferase reporter gene assay


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50201687
PNG
(CHEMBL3895442)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CN(CC3CC3)Cc3ccsc3)c2)cc1
Show InChI InChI=1S/C29H31NO3S/c1-2-4-27(16-29(31)32)26-9-11-28(12-10-26)33-20-24-6-3-5-23(15-24)18-30(17-22-7-8-22)19-25-13-14-34-21-25/h3,5-6,9-15,21-22,27H,7-8,16-20H2,1H3,(H,31,32)/t27-/m0/s1
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n/an/an/an/a 16n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 20 hrs by beta-gal based luciferase reporter gene assay


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50201688
PNG
(CHEMBL3923431)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C3CCCCC3)c2)cc1
Show InChI InChI=1S/C31H35NO3S/c1-2-7-28(19-31(33)34)27-12-14-30(15-13-27)35-22-25-9-6-8-24(18-25)20-32(21-26-16-17-36-23-26)29-10-4-3-5-11-29/h6,8-9,12-18,23,28-29H,3-5,10-11,19-22H2,1H3,(H,33,34)/t28-/m0/s1
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n/an/an/an/a 2n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 20 hrs by beta-gal based luciferase reporter gene assay


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50201689
PNG
(CHEMBL3924534)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)Cc3ccccc3)c2)cc1
Show InChI InChI=1S/C32H31NO3S/c1-2-7-30(19-32(34)35)29-12-14-31(15-13-29)36-23-27-11-6-10-26(18-27)21-33(22-28-16-17-37-24-28)20-25-8-4-3-5-9-25/h3-6,8-18,24,30H,19-23H2,1H3,(H,34,35)/t30-/m0/s1
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n/an/an/an/a 4.40n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 20 hrs by beta-gal based luciferase reporter gene assay


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50201690
PNG
(CHEMBL3889768)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)Cc3ccsc3)c2)cc1
Show InChI InChI=1S/C30H29NO3S2/c1-2-4-28(16-30(32)33)27-7-9-29(10-8-27)34-20-24-6-3-5-23(15-24)17-31(18-25-11-13-35-21-25)19-26-12-14-36-22-26/h3,5-15,21-22,28H,16-20H2,1H3,(H,32,33)/t28-/m0/s1
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n/an/an/an/a 2.10n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 20 hrs by beta-gal based luciferase reporter gene assay


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50201691
PNG
(CHEMBL3921143)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C(C)=O)c2)cc1
Show InChI InChI=1S/C27H27NO4S/c1-3-5-25(15-27(30)31)24-8-10-26(11-9-24)32-18-22-7-4-6-21(14-22)16-28(20(2)29)17-23-12-13-33-19-23/h4,6-14,19,25H,15-18H2,1-2H3,(H,30,31)/t25-/m0/s1
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n/an/an/an/a 30n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 20 hrs by beta-gal based luciferase reporter gene assay


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50201692
PNG
(CHEMBL3964251)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CNCc3ccncc3)c2)cc1
Show InChI InChI=1S/C26H26N2O3/c1-2-4-24(16-26(29)30)23-7-9-25(10-8-23)31-19-22-6-3-5-21(15-22)18-28-17-20-11-13-27-14-12-20/h3,5-15,24,28H,16-19H2,1H3,(H,29,30)/t24-/m0/s1
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n/an/an/an/a>1.00E+3n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 20 hrs by beta-gal based luciferase reporter gene assay


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Rattus norvegicus)
BDBM50201670
PNG
(CHEMBL3930086)
Show SMILES [Ca++].CC#C[C@@H](CC([O-])=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C(C)C)c2)cc1.CC#C[C@@H](CC([O-])=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C(C)C)c2)cc1
Show InChI InChI=1S/2C28H31NO3S.Ca/c2*1-4-6-26(16-28(30)31)25-9-11-27(12-10-25)32-19-23-8-5-7-22(15-23)17-29(21(2)3)18-24-13-14-33-20-24;/h2*5,7-15,20-21,26H,16-19H2,1-3H3,(H,30,31);/q;;+2/p-2/t2*26-;/m00./s1
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n/an/an/an/a 2.00E+4n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at GPR40 in rat RINm cells assessed as increase glucose-stimulated insulin secretion after 1 hr by ELISA


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50201693
PNG
(CHEMBL3904378)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CN(CC(C)C)Cc3ccsc3)c2)cc1
Show InChI InChI=1S/C29H33NO3S/c1-4-6-27(16-29(31)32)26-9-11-28(12-10-26)33-20-24-8-5-7-23(15-24)18-30(17-22(2)3)19-25-13-14-34-21-25/h5,7-15,21-22,27H,16-20H2,1-3H3,(H,31,32)/t27-/m0/s1
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n/an/an/an/a 1.40n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 20 hrs by beta-gal based luciferase reporter gene assay


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50201694
PNG
(CHEMBL3914686)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C3CCOCC3)c2)cc1
Show InChI InChI=1S/C30H33NO4S/c1-2-4-27(18-30(32)33)26-7-9-29(10-8-26)35-21-24-6-3-5-23(17-24)19-31(20-25-13-16-36-22-25)28-11-14-34-15-12-28/h3,5-10,13,16-17,22,27-28H,11-12,14-15,18-21H2,1H3,(H,32,33)/t27-/m0/s1
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n/an/an/an/a 7.70n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 20 hrs by beta-gal based luciferase reporter gene assay


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50201695
PNG
(CHEMBL3893141)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)S(=O)(=O)C3CC3)c2)cc1
Show InChI InChI=1S/C28H29NO5S2/c1-2-4-25(16-28(30)31)24-7-9-26(10-8-24)34-19-22-6-3-5-21(15-22)17-29(18-23-13-14-35-20-23)36(32,33)27-11-12-27/h3,5-10,13-15,20,25,27H,11-12,16-19H2,1H3,(H,30,31)/t25-/m0/s1
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n/an/an/an/a 10n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 20 hrs by beta-gal based luciferase reporter gene assay


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50201670
PNG
(CHEMBL3930086)
Show SMILES [Ca++].CC#C[C@@H](CC([O-])=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C(C)C)c2)cc1.CC#C[C@@H](CC([O-])=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C(C)C)c2)cc1
Show InChI InChI=1S/2C28H31NO3S.Ca/c2*1-4-6-26(16-28(30)31)25-9-11-27(12-10-25)32-19-23-8-5-7-22(15-23)17-29(21(2)3)18-24-13-14-33-20-24;/h2*5,7-15,20-21,26H,16-19H2,1-3H3,(H,30,31);/q;;+2/p-2/t2*26-;/m00./s1
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n/an/an/an/a 12n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells assessed as induction of intracellular Ca2+ flux preincubated for 40 mins measured for 180 ...


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50201657
PNG
(CHEMBL3905435)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C3CCN(C)CC3)c2)cc1
Show InChI InChI=1S/C31H36N2O3S/c1-3-5-28(19-31(34)35)27-8-10-30(11-9-27)36-22-25-7-4-6-24(18-25)20-33(21-26-14-17-37-23-26)29-12-15-32(2)16-13-29/h4,6-11,14,17-18,23,28-29H,12-13,15-16,19-22H2,1-2H3,(H,34,35)/t28-/m0/s1
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n/an/an/an/a 140n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 20 hrs by beta-gal based luciferase reporter gene assay


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair