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PubMed code 25255039

Compile data set for download or QSAR
Found 45 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
Bile acid receptor


(Homo sapiens (Human))		BDBM50028478
PNG
(CHEMBL3335666)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C25H23ClN2O4/c1-25(2,3)17-9-7-15(8-10-17)22(29)28-21-12-11-18(26)14-20(21)23(30)27-19-6-4-5-16(13-19)24(31)32/h4-14H,1-3H3,(H,27,30)(H,28,29)(H,31,32)
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n/an/a 1.23E+4n/an/an/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in human HeLa cells assessed as inhibition of receptor activation by BSEP promoter-driven firefly lucifera...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50028479
PNG
(CHEMBL3335668)
Show SMILES COc1ccc(NC(=O)c2ccc(cc2)C(C)(C)C)c(c1)C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C26H26N2O5/c1-26(2,3)18-10-8-16(9-11-18)23(29)28-22-13-12-20(33-4)15-21(22)24(30)27-19-7-5-6-17(14-19)25(31)32/h5-15H,1-4H3,(H,27,30)(H,28,29)(H,31,32)
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n/an/a 1.51E+4n/an/an/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in human HeLa cells assessed as inhibition of receptor activation by BSEP promoter-driven firefly lucifera...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50028453
PNG
(CHEMBL3335628)
Show SMILES OC(=O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(c(F)c2)C(F)(F)F)c1
Show InChI InChI=1S/C22H14F4N2O4/c23-17-11-12(8-9-16(17)22(24,25)26)19(29)28-18-7-2-1-6-15(18)20(30)27-14-5-3-4-13(10-14)21(31)32/h1-11H,(H,27,30)(H,28,29)(H,31,32)
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n/an/an/an/a 5.00E+3n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50028459
PNG
(CHEMBL3335649)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)Nc1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C25H24N6O2/c1-25(2,3)18-13-11-16(12-14-18)23(32)27-21-10-5-4-9-20(21)24(33)26-19-8-6-7-17(15-19)22-28-30-31-29-22/h4-15H,1-3H3,(H,26,33)(H,27,32)(H,28,29,30,31)
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n/an/an/an/a 2.90E+3n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50028468
PNG
(CHEMBL3335660)
Show SMILES Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(cc2)C(C)(C)C)cc1C(O)=O
Show InChI InChI=1S/C26H26N2O4/c1-16-9-14-19(15-21(16)25(31)32)27-24(30)20-7-5-6-8-22(20)28-23(29)17-10-12-18(13-11-17)26(2,3)4/h5-15H,1-4H3,(H,27,30)(H,28,29)(H,31,32)
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n/an/an/an/a 45n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50028472
PNG
(CHEMBL3335667)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)Nc1cc(Cl)ccc1C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C25H23ClN2O4/c1-25(2,3)17-9-7-15(8-10-17)22(29)28-21-14-18(26)11-12-20(21)23(30)27-19-6-4-5-16(13-19)24(31)32/h4-14H,1-3H3,(H,27,30)(H,28,29)(H,31,32)
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n/an/an/an/a 47n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM21675
PNG
((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](CC)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
Show InChI InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
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n/an/an/an/a 9.90E+4n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at FXR (unknown origin) by coactivator recruitment assay

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))		BDBM50011815
PNG
(CHEMBL3262947)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)NCCCC(O)=O
Show InChI InChI=1S/C22H26N2O4/c1-22(2,3)16-12-10-15(11-13-16)20(27)24-18-8-5-4-7-17(18)21(28)23-14-6-9-19(25)26/h4-5,7-8,10-13H,6,9,14H2,1-3H3,(H,23,28)(H,24,27)(H,25,26)
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n/an/an/an/a 2.50E+3n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50028452
PNG
(CHEMBL3335627)
Show SMILES OC(=O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc3OCCOc3c2)c1
Show InChI InChI=1S/C23H18N2O6/c26-21(14-8-9-19-20(13-14)31-11-10-30-19)25-18-7-2-1-6-17(18)22(27)24-16-5-3-4-15(12-16)23(28)29/h1-9,12-13H,10-11H2,(H,24,27)(H,25,26)(H,28,29)
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n/an/an/an/a 4.90E+3n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50028465
PNG
(CHEMBL3335657)
Show SMILES COc1ccc(cc1NC(=O)c1ccccc1NC(=O)c1ccc(cc1)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C26H26N2O5/c1-26(2,3)18-12-9-16(10-13-18)23(29)27-20-8-6-5-7-19(20)24(30)28-21-15-17(25(31)32)11-14-22(21)33-4/h5-15H,1-4H3,(H,27,29)(H,28,30)(H,31,32)
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n/an/an/an/a 4.70E+3n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50028473
PNG
(CHEMBL3335670)
Show SMILES Cc1ccc(C(=O)Nc2cccc(c2)C(O)=O)c(NC(=O)c2ccc(cc2)C(C)(C)C)c1
Show InChI InChI=1S/C26H26N2O4/c1-16-8-13-21(24(30)27-20-7-5-6-18(15-20)25(31)32)22(14-16)28-23(29)17-9-11-19(12-10-17)26(2,3)4/h5-15H,1-4H3,(H,27,30)(H,28,29)(H,31,32)
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n/an/an/an/a 61n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50028447
PNG
(CHEMBL3335672)
Show SMILES COc1ccc(C(=O)Nc2cccc(c2)C(O)=O)c(NC(=O)c2ccc(cc2)C(C)(C)C)c1
Show InChI InChI=1S/C26H26N2O5/c1-26(2,3)18-10-8-16(9-11-18)23(29)28-22-15-20(33-4)12-13-21(22)24(30)27-19-7-5-6-17(14-19)25(31)32/h5-15H,1-4H3,(H,27,30)(H,28,29)(H,31,32)
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n/an/an/an/a 8n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50028477
PNG
(CHEMBL3335675)
Show SMILES Cc1ccc(C(=O)Nc2ccc(C)c(c2)C(O)=O)c(NC(=O)c2ccc(cc2)C(C)(C)C)c1
Show InChI InChI=1S/C27H28N2O4/c1-16-6-13-21(25(31)28-20-12-7-17(2)22(15-20)26(32)33)23(14-16)29-24(30)18-8-10-19(11-9-18)27(3,4)5/h6-15H,1-5H3,(H,28,31)(H,29,30)(H,32,33)
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n/an/an/an/a 43n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM21674
PNG
((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihyd...)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
Show InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
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n/an/an/an/a 1.80E+4n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))		BDBM50028450
PNG
(CHEMBL3335624)
Show SMILES OC(=O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(Br)cc2)c1
Show InChI InChI=1S/C21H15BrN2O4/c22-15-10-8-13(9-11-15)19(25)24-18-7-2-1-6-17(18)20(26)23-16-5-3-4-14(12-16)21(27)28/h1-12H,(H,23,26)(H,24,25)(H,27,28)
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n/an/an/an/a 3.70E+3n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50028451
PNG
(CHEMBL3335625)
Show SMILES OC(=O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc3OCOc3c2)c1
Show InChI InChI=1S/C22H16N2O6/c25-20(13-8-9-18-19(11-13)30-12-29-18)24-17-7-2-1-6-16(17)21(26)23-15-5-3-4-14(10-15)22(27)28/h1-11H,12H2,(H,23,26)(H,24,25)(H,27,28)
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n/an/an/an/a 1.00E+4n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50028456
PNG
(CHEMBL3335646)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)Nc1cccc(c1)C#N
Show InChI InChI=1S/C25H23N3O2/c1-25(2,3)19-13-11-18(12-14-19)23(29)28-22-10-5-4-9-21(22)24(30)27-20-8-6-7-17(15-20)16-26/h4-15H,1-3H3,(H,27,30)(H,28,29)
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n/an/an/an/a 230n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50028467
PNG
(CHEMBL3335659)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)Nc1cc(ccc1Cl)C(O)=O
Show InChI InChI=1S/C25H23ClN2O4/c1-25(2,3)17-11-8-15(9-12-17)22(29)27-20-7-5-4-6-18(20)23(30)28-21-14-16(24(31)32)10-13-19(21)26/h4-14H,1-3H3,(H,27,29)(H,28,30)(H,31,32)
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n/an/an/an/a 1.10E+3n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50028474
PNG
(CHEMBL3335671)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)Nc1cc(Br)ccc1C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C25H23BrN2O4/c1-25(2,3)17-9-7-15(8-10-17)22(29)28-21-14-18(26)11-12-20(21)23(30)27-19-6-4-5-16(13-19)24(31)32/h4-14H,1-3H3,(H,27,30)(H,28,29)(H,31,32)
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n/an/an/an/a 48n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50028476
PNG
(CHEMBL3335674)
Show SMILES COc1ccc(C(=O)Nc2ccc(C)c(c2)C(O)=O)c(NC(=O)c2ccc(cc2)C(C)(C)C)c1
Show InChI InChI=1S/C27H28N2O5/c1-16-6-11-19(14-22(16)26(32)33)28-25(31)21-13-12-20(34-5)15-23(21)29-24(30)17-7-9-18(10-8-17)27(2,3)4/h6-15H,1-5H3,(H,28,31)(H,29,30)(H,32,33)
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n/an/an/an/a 87n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50028447
PNG
(CHEMBL3335672)
Show SMILES COc1ccc(C(=O)Nc2cccc(c2)C(O)=O)c(NC(=O)c2ccc(cc2)C(C)(C)C)c1
Show InChI InChI=1S/C26H26N2O5/c1-26(2,3)18-10-8-16(9-11-18)23(29)28-22-15-20(33-4)12-13-21(22)24(30)27-19-7-5-6-17(14-19)25(31)32/h5-15H,1-4H3,(H,27,30)(H,28,29)(H,31,32)
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n/an/an/an/a 3.00E+4n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Activity at TGR5 in human NCI-H716 cells assessed as effect on intracellular cAMP accumulation incubated for 60 mins by HTR-FRET assay

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM21724
PNG
(3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1...)
Show SMILES CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl |(-5,9.13,;-4.28,7.76,;-2.74,7.7,;-5.11,6.46,;-6.65,6.36,;-7.03,4.87,;-5.73,4.05,;-4.54,5.03,;-3.21,4.26,;-1.87,5.03,;-.54,4.26,;.79,5.03,;2.13,4.26,;2.13,2.72,;3.46,1.95,;4.79,2.72,;6.13,1.95,;6.13,.41,;7.46,-.36,;8.79,.41,;8.79,1.95,;7.46,2.72,;10.13,2.72,;11.46,1.95,;10.13,4.26,;.79,1.95,;.79,.41,;-.54,2.72,;-5.63,2.51,;-4.28,1.78,;-2.97,2.59,;-4.23,.24,;-5.54,-.57,;-6.9,.16,;-6.94,1.7,;-8.3,2.43,)|
Show InChI InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+
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n/an/an/an/a 1.50E+4n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at FXR (unknown origin) by coactivator recruitment assay

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))		BDBM50028449
PNG
(CHEMBL3335623)
Show SMILES OC(=O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(cc2)C(F)(F)F)c1
Show InChI InChI=1S/C22H15F3N2O4/c23-22(24,25)15-10-8-13(9-11-15)19(28)27-18-7-2-1-6-17(18)20(29)26-16-5-3-4-14(12-16)21(30)31/h1-12H,(H,26,29)(H,27,28)(H,30,31)
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n/an/an/an/a 6.90E+3n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50028454
PNG
(CHEMBL3335644)
Show SMILES OC(=O)c1cccc(NC(=O)c2ccccc2NC(=O)\C=C\c2ccccc2)c1
Show InChI InChI=1S/C23H18N2O4/c26-21(14-13-16-7-2-1-3-8-16)25-20-12-5-4-11-19(20)22(27)24-18-10-6-9-17(15-18)23(28)29/h1-15H,(H,24,27)(H,25,26)(H,28,29)/b14-13+
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n/an/an/an/a 5.20E+3n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50028455
PNG
(CHEMBL3335645)
Show SMILES CC(=O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(cc2)C(C)(C)C)c1
Show InChI InChI=1S/C26H26N2O3/c1-17(29)19-8-7-9-21(16-19)27-25(31)22-10-5-6-11-23(22)28-24(30)18-12-14-20(15-13-18)26(2,3)4/h5-16H,1-4H3,(H,27,31)(H,28,30)
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n/an/an/an/a 480n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50028460
PNG
(CHEMBL3335650)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)Nc1cccc(c1)C(N)=O
Show InChI InChI=1S/C25H25N3O3/c1-25(2,3)18-13-11-16(12-14-18)23(30)28-21-10-5-4-9-20(21)24(31)27-19-8-6-7-17(15-19)22(26)29/h4-15H,1-3H3,(H2,26,29)(H,27,31)(H,28,30)
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n/an/an/an/a 74n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50028462
PNG
(CHEMBL3335653)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)Nc1cccc(CC(O)=O)c1
Show InChI InChI=1S/C26H26N2O4/c1-26(2,3)19-13-11-18(12-14-19)24(31)28-22-10-5-4-9-21(22)25(32)27-20-8-6-7-17(15-20)16-23(29)30/h4-15H,16H2,1-3H3,(H,27,32)(H,28,31)(H,29,30)
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n/an/an/an/a 420n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50028464
PNG
(CHEMBL3335656)
Show SMILES Cc1c(NC(=O)c2ccccc2NC(=O)c2ccc(cc2)C(C)(C)C)cccc1C(O)=O
Show InChI InChI=1S/C26H26N2O4/c1-16-19(25(31)32)9-7-11-21(16)27-24(30)20-8-5-6-10-22(20)28-23(29)17-12-14-18(15-13-17)26(2,3)4/h5-15H,1-4H3,(H,27,30)(H,28,29)(H,31,32)
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n/an/an/an/a 42n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50028475
PNG
(CHEMBL3335673)
Show SMILES Cc1ccc(NC(=O)c2ccc(Cl)cc2NC(=O)c2ccc(cc2)C(C)(C)C)cc1C(O)=O
Show InChI InChI=1S/C26H25ClN2O4/c1-15-5-11-19(14-21(15)25(32)33)28-24(31)20-12-10-18(27)13-22(20)29-23(30)16-6-8-17(9-7-16)26(2,3)4/h5-14H,1-4H3,(H,28,31)(H,29,30)(H,32,33)
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n/an/an/an/a 110n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50028447
PNG
(CHEMBL3335672)
Show SMILES COc1ccc(C(=O)Nc2cccc(c2)C(O)=O)c(NC(=O)c2ccc(cc2)C(C)(C)C)c1
Show InChI InChI=1S/C26H26N2O5/c1-26(2,3)18-10-8-16(9-11-18)23(29)28-22-15-20(33-4)12-13-21(22)24(30)27-19-7-5-6-17(14-19)25(31)32/h5-15H,1-4H3,(H,27,30)(H,28,29)(H,31,32)
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n/an/an/an/a 3.00E+3n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Activity at GAL4-tagged PPARdelta (unknown origin) expressed in COS7 cells assessed as receptor transactivation by luciferase reporter gene assay

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50028458
PNG
(CHEMBL3335648)
Show SMILES CSc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(cc2)C(C)(C)C)c1
Show InChI InChI=1S/C25H26N2O2S/c1-25(2,3)18-14-12-17(13-15-18)23(28)27-22-11-6-5-10-21(22)24(29)26-19-8-7-9-20(16-19)30-4/h5-16H,1-4H3,(H,26,29)(H,27,28)
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n/an/an/an/a 200n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50028461
PNG
(CHEMBL3335651)
Show SMILES COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(cc2)C(C)(C)C)cc1OC
Show InChI InChI=1S/C26H28N2O4/c1-26(2,3)18-12-10-17(11-13-18)24(29)28-21-9-7-6-8-20(21)25(30)27-19-14-15-22(31-4)23(16-19)32-5/h6-16H,1-5H3,(H,27,30)(H,28,29)
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n/an/an/an/a 71n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50011811
PNG
(CHEMBL3263247)
Show SMILES OC(=O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc3ccccc3c2)c1
Show InChI InChI=1S/C25H18N2O4/c28-23(18-13-12-16-6-1-2-7-17(16)14-18)27-22-11-4-3-10-21(22)24(29)26-20-9-5-8-19(15-20)25(30)31/h1-15H,(H,26,29)(H,27,28)(H,30,31)
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n/an/an/an/a 1.50E+3n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50028457
PNG
(CHEMBL3335647)
Show SMILES COc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(cc2)C(C)(C)C)c1
Show InChI InChI=1S/C25H26N2O3/c1-25(2,3)18-14-12-17(13-15-18)23(28)27-22-11-6-5-10-21(22)24(29)26-19-8-7-9-20(16-19)30-4/h5-16H,1-4H3,(H,26,29)(H,27,28)
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n/an/an/an/a 380n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50028469
PNG
(CHEMBL3335661)
Show SMILES COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(cc2)C(C)(C)C)cc1C(O)=O
Show InChI InChI=1S/C26H26N2O5/c1-26(2,3)17-11-9-16(10-12-17)23(29)28-21-8-6-5-7-19(21)24(30)27-18-13-14-22(33-4)20(15-18)25(31)32/h5-15H,1-4H3,(H,27,30)(H,28,29)(H,31,32)
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n/an/an/an/a 47n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50028447
PNG
(CHEMBL3335672)
Show SMILES COc1ccc(C(=O)Nc2cccc(c2)C(O)=O)c(NC(=O)c2ccc(cc2)C(C)(C)C)c1
Show InChI InChI=1S/C26H26N2O5/c1-26(2,3)18-10-8-16(9-11-18)23(29)28-22-15-20(33-4)12-13-21(22)24(30)27-19-7-5-6-17(14-19)25(31)32/h5-15H,1-4H3,(H,27,30)(H,28,29)(H,31,32)
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n/an/an/an/a 2.99E+3n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Activity at GAL4-tagged PPARgamma (unknown origin) expressed in COS7 cells assessed as receptor transactivation by luciferase reporter gene assay

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM21675
PNG
((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](CC)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
Show InChI InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
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n/an/an/an/a 85n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at FXR (unknown origin) by reporter gene assay

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))		BDBM50028463
PNG
(CHEMBL3335654)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)Nc1cccc(CCC(O)=O)c1
Show InChI InChI=1S/C27H28N2O4/c1-27(2,3)20-14-12-19(13-15-20)25(32)29-23-10-5-4-9-22(23)26(33)28-21-8-6-7-18(17-21)11-16-24(30)31/h4-10,12-15,17H,11,16H2,1-3H3,(H,28,33)(H,29,32)(H,30,31)
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n/an/an/an/a 64n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50028466
PNG
(CHEMBL3335658)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)Nc1cc(ccc1F)C(O)=O
Show InChI InChI=1S/C25H23FN2O4/c1-25(2,3)17-11-8-15(9-12-17)22(29)27-20-7-5-4-6-18(20)23(30)28-21-14-16(24(31)32)10-13-19(21)26/h4-14H,1-3H3,(H,27,29)(H,28,30)(H,31,32)
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n/an/an/an/a 480n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50028471
PNG
(CHEMBL3335663)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)c(c1)C(O)=O
Show InChI InChI=1S/C25H23BrN2O4/c1-25(2,3)16-10-8-15(9-11-16)22(29)28-21-7-5-4-6-18(21)23(30)27-17-12-13-20(26)19(14-17)24(31)32/h4-14H,1-3H3,(H,27,30)(H,28,29)(H,31,32)
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n/an/an/an/a 150n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM21724
PNG
(3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1...)
Show SMILES CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl |(-5,9.13,;-4.28,7.76,;-2.74,7.7,;-5.11,6.46,;-6.65,6.36,;-7.03,4.87,;-5.73,4.05,;-4.54,5.03,;-3.21,4.26,;-1.87,5.03,;-.54,4.26,;.79,5.03,;2.13,4.26,;2.13,2.72,;3.46,1.95,;4.79,2.72,;6.13,1.95,;6.13,.41,;7.46,-.36,;8.79,.41,;8.79,1.95,;7.46,2.72,;10.13,2.72,;11.46,1.95,;10.13,4.26,;.79,1.95,;.79,.41,;-.54,2.72,;-5.63,2.51,;-4.28,1.78,;-2.97,2.59,;-4.23,.24,;-5.54,-.57,;-6.9,.16,;-6.94,1.7,;-8.3,2.43,)|
Show InChI InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+
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n/an/an/an/a 900n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at FXR (unknown origin) by reporter gene assay

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))		BDBM50028448
PNG
(CHEMBL3335622)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C25H24N2O4/c1-25(2,3)18-13-11-16(12-14-18)22(28)27-21-10-5-4-9-20(21)23(29)26-19-8-6-7-17(15-19)24(30)31/h4-15H,1-3H3,(H,26,29)(H,27,28)(H,30,31)
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n/an/an/an/a 280n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50028470
PNG
(CHEMBL3335662)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)c(c1)C(O)=O
Show InChI InChI=1S/C25H23ClN2O4/c1-25(2,3)16-10-8-15(9-11-16)22(29)28-21-7-5-4-6-18(21)23(30)27-17-12-13-20(26)19(14-17)24(31)32/h4-14H,1-3H3,(H,27,30)(H,28,29)(H,31,32)
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n/an/an/an/a 280n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50028447
PNG
(CHEMBL3335672)
Show SMILES COc1ccc(C(=O)Nc2cccc(c2)C(O)=O)c(NC(=O)c2ccc(cc2)C(C)(C)C)c1
Show InChI InChI=1S/C26H26N2O5/c1-26(2,3)18-10-8-16(9-11-18)23(29)28-22-15-20(33-4)12-13-21(22)24(30)27-19-7-5-6-17(14-19)25(31)32/h5-15H,1-4H3,(H,27,30)(H,28,29)(H,31,32)
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n/an/an/an/a>1.00E+4n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Activity at GAL4-tagged PPARalpha (unknown origin) expressed in COS7 cells assessed as receptor transactivation by luciferase reporter gene assay

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM21675
PNG
((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](CC)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
Show InChI InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
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n/an/an/an/a 160n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...

J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
* indicates data uncertainty>20%