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Compile Data Set for Download or QSAR

Found 887 hits of ec50 data for polymerid = 2179,50003700   
Target
(Institution)
LigandTarget
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 FXR


(Homo sapiens (human))
BDBM50323530
PNG
(3-(((6-((5-cyclopropyl-3-(2,6-dichlorophenyl)isoxa...)
Show SMILES CN(Cc1cccc(c1)C(O)=O)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)nc1C(F)(F)F
Show InChI InChI=1S/C28H22Cl2F3N3O4/c1-36(13-15-4-2-5-17(12-15)27(37)38)21-10-11-22(34-26(21)28(31,32)33)39-14-18-24(35-40-25(18)16-8-9-16)23-19(29)6-3-7-20(23)30/h2-7,10-12,16H,8-9,13-14H2,1H3,(H,37,38)
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n/an/an/an/a 2n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct r...


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50301754
PNG
(CHEMBL578970 | isopropyl 2-cyano-6-(3-fluorobenzoy...)
Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2cc([nH]c12)C#N)C(=O)c1cccc(F)c1
Show InChI InChI=1S/C22H22FN3O3/c1-13(2)29-21(28)17-11-26(20(27)14-6-5-7-15(23)8-14)12-22(3,4)18-9-16(10-24)25-19(17)18/h5-9,11,13,25H,12H2,1-4H3
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n/an/an/an/a 2.5n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonist activity at gal4-tagged human FXR-ligand binding domain expressed in human HEK293 cells by luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50323530
PNG
(3-(((6-((5-cyclopropyl-3-(2,6-dichlorophenyl)isoxa...)
Show SMILES CN(Cc1cccc(c1)C(O)=O)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)nc1C(F)(F)F
Show InChI InChI=1S/C28H22Cl2F3N3O4/c1-36(13-15-4-2-5-17(12-15)27(37)38)21-10-11-22(34-26(21)28(31,32)33)39-14-18-24(35-40-25(18)16-8-9-16)23-19(29)6-3-7-20(23)30/h2-7,10-12,16H,8-9,13-14H2,1H3,(H,37,38)
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n/an/an/an/a 3n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM28542
PNG
(WAY-362450 | XL335 | propan-2-yl 3-[(3,4-difluorop...)
Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3
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n/an/an/an/a 4n/an/a7.022



Exelixis Inc.



Assay Description
The assays were performed using CV-1 African Green Monkey Kidney cells transfected with the vectors harboring human FXR, RXR, and luciferase reporter...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50301755
PNG
(CHEMBL578150 | isopropyl 2-cyano-6-(4-fluorobenzoy...)
Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2cc([nH]c12)C#N)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C22H22FN3O3/c1-13(2)29-21(28)17-11-26(20(27)14-5-7-15(23)8-6-14)12-22(3,4)18-9-16(10-24)25-19(17)18/h5-9,11,13,25H,12H2,1-4H3
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n/an/an/an/a 5n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonist activity at gal4-tagged human FXR-ligand binding domain expressed in human HEK293 cells by luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50323533
PNG
(4-(((6-((5-cyclopropyl-3-(2,6-dichlorophenyl)isoxa...)
Show SMILES CN(Cc1ccc(cc1)C(O)=O)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)nc1C(F)(F)F
Show InChI InChI=1S/C28H22Cl2F3N3O4/c1-36(13-15-5-7-17(8-6-15)27(37)38)21-11-12-22(34-26(21)28(31,32)33)39-14-18-24(35-40-25(18)16-9-10-16)23-19(29)3-2-4-20(23)30/h2-8,11-12,16H,9-10,13-14H2,1H3,(H,37,38)
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n/an/an/an/a 6n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct r...


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50323526
PNG
(3-(((6-((3-(2,6-dichlorophenyl)-5-isopropylisoxazo...)
Show SMILES CC(C)c1onc(c1COc1ccc(N(C)Cc2cccc(c2)C(O)=O)c(n1)C(F)(F)F)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H24Cl2F3N3O4/c1-15(2)25-18(24(35-40-25)23-19(29)8-5-9-20(23)30)14-39-22-11-10-21(26(34-22)28(31,32)33)36(3)13-16-6-4-7-17(12-16)27(37)38/h4-12,15H,13-14H2,1-3H3,(H,37,38)
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n/an/an/an/a 6n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct r...


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50301753
PNG
(CHEMBL565728 | isopropyl 2-cyano-6-(3,4-difluorobe...)
Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2cc([nH]c12)C#N)C(=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C22H21F2N3O3/c1-12(2)30-21(29)15-10-27(20(28)13-5-6-17(23)18(24)7-13)11-22(3,4)16-8-14(9-25)26-19(15)16/h5-8,10,12,26H,11H2,1-4H3
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n/an/an/an/a 6.30n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonist activity at gal4-tagged human FXR-ligand binding domain expressed in human HEK293 cells by luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50301756
PNG
(CHEMBL568235 | isopropyl 2-cyano-6-(cyclohexanecar...)
Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2cc([nH]c12)C#N)C(=O)C1CCCCC1
Show InChI InChI=1S/C22H29N3O3/c1-14(2)28-21(27)17-12-25(20(26)15-8-6-5-7-9-15)13-22(3,4)18-10-16(11-23)24-19(17)18/h10,12,14-15,24H,5-9,13H2,1-4H3
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n/an/an/an/a 6.5n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonist activity at gal4-tagged human FXR-ligand binding domain expressed in human HEK293 cells by luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50094263
PNG
(CHEMBL3589975)
Show SMILES Cc1ccccc1-c1noc(n1)-c1cccc(c1)C(O)=O
Show InChI InChI=1S/C17H24O2/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18/h7,9,12,15,17-19H,2-3,10-11,13-14,16H2,1H3/b9-7+,15-12+/t17-/m0/s1
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n/an/an/an/a 7.20n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human full length FXR expressed in HeLa cells cotransfected with pSG5-human RXR after 24 hrs by Dual-Glo luciferase reporter gene...


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(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 ...


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM28541
PNG
(Azepino[4,5-b]indole, 6l | propan-2-yl 3-[(4-fluor...)
Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C25H25FN2O3/c1-15(2)31-24(30)19-13-28(23(29)16-9-11-17(26)12-10-16)14-25(3,4)21-18-7-5-6-8-20(18)27-22(19)21/h5-13,15,27H,14H2,1-4H3
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n/an/an/an/a 8n/an/a7.022



Exelixis Inc.



Assay Description
The assays were performed using CV-1 African Green Monkey Kidney cells transfected with the vectors harboring human FXR, RXR, and luciferase reporter...


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50301759
PNG
(CHEMBL576415 | isopropyl 2-cyano-4,4-dimethyl-6-(3...)
Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2cc([nH]c12)C#N)C(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C23H22F3N3O3/c1-13(2)32-21(31)17-11-29(12-22(3,4)18-9-16(10-27)28-19(17)18)20(30)14-6-5-7-15(8-14)23(24,25)26/h5-9,11,13,28H,12H2,1-4H3
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n/an/an/an/a 8.5n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonist activity at gal4-tagged human FXR-ligand binding domain expressed in human HEK293 cells by luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50323530
PNG
(3-(((6-((5-cyclopropyl-3-(2,6-dichlorophenyl)isoxa...)
Show SMILES CN(Cc1cccc(c1)C(O)=O)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)nc1C(F)(F)F
Show InChI InChI=1S/C28H22Cl2F3N3O4/c1-36(13-15-4-2-5-17(12-15)27(37)38)21-10-11-22(34-26(21)28(31,32)33)39-14-18-24(35-40-25(18)16-8-9-16)23-19(29)6-3-7-20(23)30/h2-7,10-12,16H,8-9,13-14H2,1H3,(H,37,38)
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n/an/an/an/a 9n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at human GST-fused FXR LBD expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50323527
PNG
(4-(((6-((3-(2,6-dichlorophenyl)-5-isopropylisoxazo...)
Show SMILES CC(C)c1onc(c1COc1ccc(N(C)Cc2ccc(cc2)C(=O)NS(C)(=O)=O)c(n1)C(F)(F)F)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C29H27Cl2F3N4O5S/c1-16(2)26-19(25(36-43-26)24-20(30)6-5-7-21(24)31)15-42-23-13-12-22(27(35-23)29(32,33)34)38(3)14-17-8-10-18(11-9-17)28(39)37-44(4,40)41/h5-13,16H,14-15H2,1-4H3,(H,37,39)
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n/an/an/an/a 11n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct r...


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50323526
PNG
(3-(((6-((3-(2,6-dichlorophenyl)-5-isopropylisoxazo...)
Show SMILES CC(C)c1onc(c1COc1ccc(N(C)Cc2cccc(c2)C(O)=O)c(n1)C(F)(F)F)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H24Cl2F3N3O4/c1-15(2)25-18(24(35-40-25)23-19(29)8-5-9-20(23)30)14-39-22-11-10-21(26(34-22)28(31,32)33)36(3)13-16-6-4-7-17(12-16)27(37)38/h4-12,15H,13-14H2,1-3H3,(H,37,38)
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n/an/an/an/a 12n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50301758
PNG
(CHEMBL578757 | isopropyl 6-(3-chlorobenzoyl)-2-cya...)
Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2cc([nH]c12)C#N)C(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C22H22ClN3O3/c1-13(2)29-21(28)17-11-26(20(27)14-6-5-7-15(23)8-14)12-22(3,4)18-9-16(10-24)25-19(17)18/h5-9,11,13,25H,12H2,1-4H3
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n/an/an/an/a 12n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonist activity at gal4-tagged human FXR-ligand binding domain expressed in human HEK293 cells by luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50090943
PNG
(3-(2-{4-[3-(2-Bromo-6-chloro-phenyl)-5-isopropyl-i...)
Show SMILES CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Br
Show InChI InChI=1S/C28H22BrCl2NO4/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 12n/an/an/an/a



Glaxo Wellcome Research& Development

Curated by ChEMBL


Assay Description
Ligand dependent recruitment of SRC1(676-700) peptide to human Farnesoid X-activated receptor by fluorescence resonance energy transfer assay


J Med Chem 43: 2971-4 (2000)

More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM28538
PNG
(Azepino[4,5-b]indole, 6i | FXR_5 | ethyl 3-[(3,4-d...)
Show SMILES CCOC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C24H22F2N2O3/c1-4-31-23(30)16-12-28(22(29)14-9-10-17(25)18(26)11-14)13-24(2,3)20-15-7-5-6-8-19(15)27-21(16)20/h5-12,27H,4,13H2,1-3H3
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n/an/an/an/a 12n/an/a7.022



Exelixis Inc.



Assay Description
The assays were performed using CV-1 African Green Monkey Kidney cells transfected with the vectors harboring human FXR, RXR, and luciferase reporter...


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50323533
PNG
(4-(((6-((5-cyclopropyl-3-(2,6-dichlorophenyl)isoxa...)
Show SMILES CN(Cc1ccc(cc1)C(O)=O)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)nc1C(F)(F)F
Show InChI InChI=1S/C28H22Cl2F3N3O4/c1-36(13-15-5-7-17(8-6-15)27(37)38)21-11-12-22(34-26(21)28(31,32)33)39-14-18-24(35-40-25(18)16-9-10-16)23-19(29)3-2-4-20(23)30/h2-8,11-12,16H,9-10,13-14H2,1H3,(H,37,38)
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n/an/an/an/a 12n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at human GST-fused FXR LBD expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50336659
PNG
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)
Show SMILES CCOc1cc(nc2ccc(cc12)-c1ccc(OCc2c(noc2C(C)C)-c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C31H26Cl2N2O5/c1-4-38-27-15-26(31(36)37)34-25-13-10-19(14-21(25)27)18-8-11-20(12-9-18)39-16-22-29(35-40-30(22)17(2)3)28-23(32)6-5-7-24(28)33/h5-15,17H,4,16H2,1-3H3,(H,36,37)
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n/an/an/an/a 14n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50336660
PNG
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)
Show SMILES CC(C)Oc1cc(nc2ccc(cc12)-c1ccc(OCc2c(noc2C(C)C)-c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C32H28Cl2N2O5/c1-17(2)31-23(30(36-41-31)29-24(33)6-5-7-25(29)34)16-39-21-11-8-19(9-12-21)20-10-13-26-22(14-20)28(40-18(3)4)15-27(35-26)32(37)38/h5-15,17-18H,16H2,1-4H3,(H,37,38)
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n/an/an/an/a 14n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50323534
PNG
(2-(4-(((6-((5-cyclopropyl-3-(2,6-dichlorophenyl)is...)
Show SMILES CN(Cc1ccc(cc1)C(=O)NCCS(O)(=O)=O)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)nc1C(F)(F)F
Show InChI InChI=1S/C30H27Cl2F3N4O6S/c1-39(15-17-5-7-19(8-6-17)29(40)36-13-14-46(41,42)43)23-11-12-24(37-28(23)30(33,34)35)44-16-20-26(38-45-27(20)18-9-10-18)25-21(31)3-2-4-22(25)32/h2-8,11-12,18H,9-10,13-16H2,1H3,(H,36,40)(H,41,42,43)
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n/an/an/an/a 14n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at human GST-fused FXR LBD expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(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
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 15n/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Agonist activity at FXR


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(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
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 15n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(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
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 15n/an/an/an/a



Glaxo Wellcome Research& Development

Curated by ChEMBL


Assay Description
Ligand dependent recruitment of SRC1(676-700) peptide to human Farnesoid X-activated receptor by fluorescence resonance energy transfer assay


J Med Chem 43: 2971-4 (2000)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50323524
PNG
(4-(((6-((3-(2,6-dichlorophenyl)-5-isopropylisoxazo...)
Show SMILES CC(C)c1onc(c1COc1ccc(N(C)Cc2ccc(cc2)C(O)=O)c(n1)C(F)(F)F)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H24Cl2F3N3O4/c1-15(2)25-18(24(35-40-25)23-19(29)5-4-6-20(23)30)14-39-22-12-11-21(26(34-22)28(31,32)33)36(3)13-16-7-9-17(10-8-16)27(37)38/h4-12,15H,13-14H2,1-3H3,(H,37,38)
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n/an/an/an/a 15n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct r...


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM28542
PNG
(WAY-362450 | XL335 | propan-2-yl 3-[(3,4-difluorop...)
Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3
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n/an/an/an/a 15n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50301760
PNG
(CHEMBL578756 | isopropyl 2-cyano-4,4-dimethyl-6-(t...)
Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2cc([nH]c12)C#N)C(=O)c1cccs1
Show InChI InChI=1S/C20H21N3O3S/c1-12(2)26-19(25)14-10-23(18(24)16-6-5-7-27-16)11-20(3,4)15-8-13(9-21)22-17(14)15/h5-8,10,12,22H,11H2,1-4H3
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n/an/an/an/a 16n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonist activity at gal4-tagged human FXR-ligand binding domain expressed in human HEK293 cells by luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM28542
PNG
(WAY-362450 | XL335 | propan-2-yl 3-[(3,4-difluorop...)
Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3
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n/an/an/an/a 16n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonist activity at gal4-tagged human FXR-ligand binding domain expressed in human HEK293 cells by luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50323525
PNG
(3-(4-(((6-((3-(2,6-dichlorophenyl)-5-isopropylisox...)
Show SMILES CC(C)c1onc(c1COc1ccc(N(C)Cc2ccc(CCC(O)=O)cc2)c(n1)C(F)(F)F)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C30H28Cl2F3N3O4/c1-17(2)28-20(27(37-42-28)26-21(31)5-4-6-22(26)32)16-41-24-13-12-23(29(36-24)30(33,34)35)38(3)15-19-9-7-18(8-10-19)11-14-25(39)40/h4-10,12-13,17H,11,14-16H2,1-3H3,(H,39,40)
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n/an/an/an/a 16n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct r...


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM30326
PNG
(MFA-1)
Show SMILES C[C@]12CCC3C(CC=C4C=C(CC[C@]34C)C(O)=O)C1CC[C@@H]2C(=O)c1ccc(O)cc1
Show InChI InChI=1S/C27H32O4/c1-26-13-11-17(25(30)31)15-18(26)5-8-20-21-9-10-23(27(21,2)14-12-22(20)26)24(29)16-3-6-19(28)7-4-16/h3-7,15,20-23,28H,8-14H2,1-2H3,(H,30,31)/t20?,21?,22?,23-,26+,27+/m1/s1
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n/an/an/an/a 16.9n/an/a7.04



Merck Research Laboratories



Assay Description
To each well of a 96-well assay plate, assay buffer was added containing purified GST-FXR, Eu-labeled anti-GST antibody (Perkin-Elmer), streptavidin-...


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50336658
PNG
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)
Show SMILES COc1cc(nc2ccc(cc12)-c1ccc(OCc2c(noc2C(C)C)-c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C30H24Cl2N2O5/c1-16(2)29-21(28(34-39-29)27-22(31)5-4-6-23(27)32)15-38-19-10-7-17(8-11-19)18-9-12-24-20(13-18)26(37-3)14-25(33-24)30(35)36/h4-14,16H,15H2,1-3H3,(H,35,36)
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n/an/an/an/a 17n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50258852
PNG
(3-(2-chloro-4-((3-((2,6-dimethylphenoxy)methyl)-5-...)
Show SMILES CC(C)c1onc(COc2c(C)cccc2C)c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1
Show InChI InChI=1S/C31H30ClNO5/c1-19(2)29-26(28(33-38-29)18-37-30-20(3)7-5-8-21(30)4)17-36-25-14-13-23(27(32)16-25)12-11-22-9-6-10-24(15-22)31(34)35/h5-16,19H,17-18H2,1-4H3,(H,34,35)/b12-11+
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n/an/an/an/a 17n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50323525
PNG
(3-(4-(((6-((3-(2,6-dichlorophenyl)-5-isopropylisox...)
Show SMILES CC(C)c1onc(c1COc1ccc(N(C)Cc2ccc(CCC(O)=O)cc2)c(n1)C(F)(F)F)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C30H28Cl2F3N3O4/c1-17(2)28-20(27(37-42-28)26-21(31)5-4-6-22(26)32)16-41-24-13-12-23(29(36-24)30(33,34)35)38(3)15-19-9-7-18(8-10-19)11-14-25(39)40/h4-10,12-13,17H,11,14-16H2,1-3H3,(H,39,40)
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n/an/an/an/a 17n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50167214
PNG
((E)-3-{3-[(4-Benzo[1,3]dioxol-5-yl-benzyl)-isobuty...)
Show SMILES COC(=O)\C=C\c1cccc(c1)N(Cc1ccc(cc1)-c1ccc2OCOc2c1)C(=O)C(C)C
Show InChI InChI=1S/C28H27NO5/c1-19(2)28(31)29(24-6-4-5-20(15-24)9-14-27(30)32-3)17-21-7-10-22(11-8-21)23-12-13-25-26(16-23)34-18-33-25/h4-16,19H,17-18H2,1-3H3/b14-9+
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n/an/an/an/a 19n/an/an/an/a



Universidade de São Paulo

Curated by ChEMBL


Assay Description
Effective concentration against farnesoid X receptor (FXR)


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50323528
PNG
(2-(4-(((6-((3-(2,6-dichlorophenyl)-5-isopropylisox...)
Show SMILES CC(C)c1onc(c1COc1ccc(N(C)Cc2ccc(OCC(O)=O)cc2)c(n1)C(F)(F)F)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C29H26Cl2F3N3O5/c1-16(2)27-19(26(36-42-27)25-20(30)5-4-6-21(25)31)14-41-23-12-11-22(28(35-23)29(32,33)34)37(3)13-17-7-9-18(10-8-17)40-15-24(38)39/h4-12,16H,13-15H2,1-3H3,(H,38,39)
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n/an/an/an/a 19n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct r...


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50041477
PNG
(CHEMBL3357422)
Show SMILES CC(C)c1cnn(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H23Cl3N2O3/c1-17(2)22-15-32-33(27-23(29)7-4-8-24(27)30)26(22)16-36-21-12-11-19(25(31)14-21)10-9-18-5-3-6-20(13-18)28(34)35/h3-15,17H,16H2,1-2H3,(H,34,35)/b10-9+
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n/an/an/an/a 20n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at FXR (unknown origin) transfected into african green monkey CV1 cells assessed as ligand-mediated transcription by luciferase repo...


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(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
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 20n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50323531
PNG
(3-(((6-((3-(2,6-dichlorophenyl)-5-isopropylisoxazo...)
Show SMILES CC(C)c1onc(c1COc1ccc(N(C)Cc2cccc(c2)C(=O)NS(C)(=O)=O)c(n1)C(F)(F)F)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C29H27Cl2F3N4O5S/c1-16(2)26-19(25(36-43-26)24-20(30)9-6-10-21(24)31)15-42-23-12-11-22(27(35-23)29(32,33)34)38(3)14-17-7-5-8-18(13-17)28(39)37-44(4,40)41/h5-13,16H,14-15H2,1-4H3,(H,37,39)
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n/an/an/an/a 20n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct r...


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50355017
PNG
(CHEMBL1835044)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(c[nH]c2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H22Cl2N2O4/c1-15(2)27-21(26(32-36-27)25-22(29)4-3-5-23(25)30)14-35-18-9-6-16(7-10-18)17-8-11-19-20(28(33)34)13-31-24(19)12-17/h3-13,15,31H,14H2,1-2H3,(H,33,34)
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n/an/an/an/a 20n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction w...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50355016
PNG
(CHEMBL1834968)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(csc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-22(29)4-3-5-23(25)30)13-34-18-9-6-16(7-10-18)17-8-11-19-21(28(32)33)14-36-24(19)12-17/h3-12,14-15H,13H2,1-2H3,(H,32,33)
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n/an/an/an/a 21n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction w...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50323524
PNG
(4-(((6-((3-(2,6-dichlorophenyl)-5-isopropylisoxazo...)
Show SMILES CC(C)c1onc(c1COc1ccc(N(C)Cc2ccc(cc2)C(O)=O)c(n1)C(F)(F)F)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H24Cl2F3N3O4/c1-15(2)25-18(24(35-40-25)23-19(29)5-4-6-20(23)30)14-39-22-12-11-21(26(34-22)28(31,32)33)36(3)13-16-7-9-17(10-8-16)27(37)38/h4-12,15H,13-14H2,1-3H3,(H,37,38)
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n/an/an/an/a 22n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM28537
PNG
(Azepino[4,5-b]indole, 6h | ethyl 3-[(4-fluoropheny...)
Show SMILES CCOC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C24H23FN2O3/c1-4-30-23(29)18-13-27(22(28)15-9-11-16(25)12-10-15)14-24(2,3)20-17-7-5-6-8-19(17)26-21(18)20/h5-13,26H,4,14H2,1-3H3
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n/an/an/an/a 22n/an/a7.022



Exelixis Inc.



Assay Description
The assays were performed using CV-1 African Green Monkey Kidney cells transfected with the vectors harboring human FXR, RXR, and luciferase reporter...


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50336642
PNG
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)
Show SMILES CCCOc1cc(nc2ccc(cc12)-c1ccc(OCc2c(noc2C(C)C)-c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C32H28Cl2N2O5/c1-4-14-39-28-16-27(32(37)38)35-26-13-10-20(15-22(26)28)19-8-11-21(12-9-19)40-17-23-30(36-41-31(23)18(2)3)29-24(33)6-5-7-25(29)34/h5-13,15-16,18H,4,14,17H2,1-3H3,(H,37,38)
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n/an/an/an/a 22n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50306740
PNG
(CHEMBL603086 | Isopropyl 1,1-Dimethyl-3-[4-(morpho...)
Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C30H35N3O4/c1-20(2)37-29(35)24-18-33(19-30(3,4)26-23-7-5-6-8-25(23)31-27(24)26)28(34)22-11-9-21(10-12-22)17-32-13-15-36-16-14-32/h5-12,18,20,31H,13-17,19H2,1-4H3
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n/an/an/an/a 23n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50336656
PNG
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(cc(C)c2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C30H24Cl2N2O4/c1-16(2)29-22(28(34-38-29)27-23(31)5-4-6-24(27)32)15-37-20-10-7-18(8-11-20)19-9-12-25-21(14-19)17(3)13-26(33-25)30(35)36/h4-14,16H,15H2,1-3H3,(H,35,36)
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n/an/an/an/a 24n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50355016
PNG
(CHEMBL1834968)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(csc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-22(29)4-3-5-23(25)30)13-34-18-9-6-16(7-10-18)17-8-11-19-21(28(32)33)14-36-24(19)12-17/h3-12,14-15H,13H2,1-2H3,(H,32,33)
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n/an/an/an/a 24n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50167161
PNG
((E)-3-{3-[Cyclohexanecarbonyl-(4'-dimethylamino-bi...)
Show SMILES COC(=O)\C=C\c1cccc(c1)N(Cc1ccc(cc1)-c1ccc(cc1)N(C)C)C(=O)C1CCCCC1
Show InChI InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+
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n/an/an/an/a 25n/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Agonist activity at FXR


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50167161
PNG
((E)-3-{3-[Cyclohexanecarbonyl-(4'-dimethylamino-bi...)
Show SMILES COC(=O)\C=C\c1cccc(c1)N(Cc1ccc(cc1)-c1ccc(cc1)N(C)C)C(=O)C1CCCCC1
Show InChI InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+
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n/an/an/an/a 25n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Agonist activity at FXR


Citation and Details
More data for this
Ligand-Target Pair
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