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Compile Data Set for Download or QSAR

Found 1921 hits Enz. Inhib. hit(s) with Target = 'Bile acid receptor'   
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))
BDBM50250860
PNG
(CHEMBL4062567)
Show SMILES OC(=O)c1cc(F)c2nc(sc2c1)N1C2CCC1CC(C2)OCc1c(onc1-c1ccccc1OC(F)(F)F)C1CC1
Show InChI InChI=1/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)
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n/an/an/an/a 0.200n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 to 472 residues) expressed in baculovirus infected insect cells asses...


J Med Chem 60: 9960-9973 (2017)

More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50250860
PNG
(CHEMBL4062567)
Show SMILES OC(=O)c1cc(F)c2nc(sc2c1)N1C2CCC1CC(C2)OCc1c(onc1-c1ccccc1OC(F)(F)F)C1CC1
Show InChI InChI=1/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)
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n/an/an/an/a 0.260n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promoter driven cellular transcriptional activity after 24 hrs by luciferas...


J Med Chem 60: 9960-9973 (2017)

More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50250868
PNG
(CHEMBL4083548)
Show SMILES OC(=O)c1cc(F)c2nc(sc2c1)N1C2CCC1CC(C2)OCc1c(onc1-c1ccccc1OC(F)F)C1CC1
Show InChI InChI=1/C29H26F3N3O5S/c30-21-9-15(27(36)37)10-23-25(21)33-29(41-23)35-16-7-8-17(35)12-18(11-16)38-13-20-24(34-40-26(20)14-5-6-14)19-3-1-2-4-22(19)39-28(31)32/h1-4,9-10,14,16-18,28H,5-8,11-13H2,(H,36,37)
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n/an/an/an/a 0.270n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 to 472 residues) expressed in baculovirus infected insect cells asses...


J Med Chem 60: 9960-9973 (2017)

More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50258109
PNG
(CHEMBL4077016)
Show SMILES COc1ccc(CNc2c(nc3ccc(Cl)cn23)-c2cc(Cl)ccn2)cc1
Show InChI InChI=1S/C20H16Cl2N4O/c1-27-16-5-2-13(3-6-16)11-24-20-19(17-10-14(21)8-9-23-17)25-18-7-4-15(22)12-26(18)20/h2-10,12,24H,11H2,1H3
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n/an/an/an/a 0.300n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay


J Med Chem 60: 7199-7205 (2017)

More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50241176
PNG
(CHEMBL4074393)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)NCc1ccc(SC(F)(F)F)cc1
Show InChI InChI=1S/C19H20F3NOS/c1-18(2,3)15-8-6-14(7-9-15)17(24)23-12-13-4-10-16(11-5-13)25-19(20,21)22/h4-11H,12H2,1-3H3,(H,23,24)
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n/an/an/an/a 0.400n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 60: 7703-7724 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00398
BindingDB Entry DOI: 10.7270/Q2N3003W
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50250870
PNG
(CHEMBL4076774)
Show SMILES COc1cc(cc2sc(nc12)N1C2CCC1CC(C2)OCc1c(onc1-c1ccccc1OC(F)(F)F)C1CC1)C(O)=O
Show InChI InChI=1/C30H28F3N3O6S/c1-39-23-10-16(28(37)38)11-24-26(23)34-29(43-24)36-17-8-9-18(36)13-19(12-17)40-14-21-25(35-42-27(21)15-6-7-15)20-4-2-3-5-22(20)41-30(31,32)33/h2-5,10-11,15,17-19H,6-9,12-14H2,1H3,(H,37,38)
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n/an/an/an/a 0.420n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promoter driven cellular transcriptional activity after 24 hrs by luciferas...


J Med Chem 60: 9960-9973 (2017)

More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50250869
PNG
(CHEMBL4061776)
Show SMILES OC(=O)c1cc(F)c2nc(sc2c1)N1C2CCC1CC(C2)OCc1c(onc1-c1ccccc1C(F)(F)F)C1CC1
Show InChI InChI=1/C29H25F4N3O4S/c30-22-9-15(27(37)38)10-23-25(22)34-28(41-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-40-26(20)14-5-6-14)19-3-1-2-4-21(19)29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)
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n/an/an/an/a 0.460n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 to 472 residues) expressed in baculovirus infected insect cells asses...


J Med Chem 60: 9960-9973 (2017)

More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50250867
PNG
(CHEMBL4103787)
Show SMILES Cc1cc(cc2sc(nc12)N1C2CCC1CC(C2)OCc1c(onc1-c1ccccc1OC(F)(F)F)C1CC1)C(O)=O
Show InChI InChI=1/C30H28F3N3O5S/c1-15-10-17(28(37)38)11-24-25(15)34-29(42-24)36-18-8-9-19(36)13-20(12-18)39-14-22-26(35-41-27(22)16-6-7-16)21-4-2-3-5-23(21)40-30(31,32)33/h2-5,10-11,16,18-20H,6-9,12-14H2,1H3,(H,37,38)
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n/an/an/an/a 0.490n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 to 472 residues) expressed in baculovirus infected insect cells asses...


J Med Chem 60: 9960-9973 (2017)

More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50250866
PNG
(CHEMBL4084716)
Show SMILES OC(=O)c1ccc2nc(sc2c1)N1C2CCC1CC(C2)OCc1c(onc1-c1ccccc1OC(F)(F)F)C1CC1
Show InChI InChI=1/C29H26F3N3O5S/c30-29(31,32)39-23-4-2-1-3-20(23)25-21(26(40-34-25)15-5-6-15)14-38-19-12-17-8-9-18(13-19)35(17)28-33-22-10-7-16(27(36)37)11-24(22)41-28/h1-4,7,10-11,15,17-19H,5-6,8-9,12-14H2,(H,36,37)
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n/an/an/an/a 0.540n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 to 472 residues) expressed in baculovirus infected insect cells asses...


J Med Chem 60: 9960-9973 (2017)

More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50250869
PNG
(CHEMBL4061776)
Show SMILES OC(=O)c1cc(F)c2nc(sc2c1)N1C2CCC1CC(C2)OCc1c(onc1-c1ccccc1C(F)(F)F)C1CC1
Show InChI InChI=1/C29H25F4N3O4S/c30-22-9-15(27(37)38)10-23-25(22)34-28(41-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-40-26(20)14-5-6-14)19-3-1-2-4-21(19)29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)
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n/an/an/an/a 0.540n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promoter driven cellular transcriptional activity after 24 hrs by luciferas...


J Med Chem 60: 9960-9973 (2017)

More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50250870
PNG
(CHEMBL4076774)
Show SMILES COc1cc(cc2sc(nc12)N1C2CCC1CC(C2)OCc1c(onc1-c1ccccc1OC(F)(F)F)C1CC1)C(O)=O
Show InChI InChI=1/C30H28F3N3O6S/c1-39-23-10-16(28(37)38)11-24-26(23)34-29(43-24)36-17-8-9-18(36)13-19(12-17)40-14-21-25(35-42-27(21)15-6-7-15)20-4-2-3-5-22(20)41-30(31,32)33/h2-5,10-11,15,17-19H,6-9,12-14H2,1H3,(H,37,38)
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n/an/an/an/a 0.570n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 to 472 residues) expressed in baculovirus infected insect cells asses...


J Med Chem 60: 9960-9973 (2017)

More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50250866
PNG
(CHEMBL4084716)
Show SMILES OC(=O)c1ccc2nc(sc2c1)N1C2CCC1CC(C2)OCc1c(onc1-c1ccccc1OC(F)(F)F)C1CC1
Show InChI InChI=1/C29H26F3N3O5S/c30-29(31,32)39-23-4-2-1-3-20(23)25-21(26(40-34-25)15-5-6-15)14-38-19-12-17-8-9-18(13-19)35(17)28-33-22-10-7-16(27(36)37)11-24(22)41-28/h1-4,7,10-11,15,17-19H,5-6,8-9,12-14H2,(H,36,37)
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n/an/an/an/a 0.690n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promoter driven cellular transcriptional activity after 24 hrs by luciferas...


J Med Chem 60: 9960-9973 (2017)

More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50250868
PNG
(CHEMBL4083548)
Show SMILES OC(=O)c1cc(F)c2nc(sc2c1)N1C2CCC1CC(C2)OCc1c(onc1-c1ccccc1OC(F)F)C1CC1
Show InChI InChI=1/C29H26F3N3O5S/c30-21-9-15(27(36)37)10-23-25(21)33-29(41-23)35-16-7-8-17(35)12-18(11-16)38-13-20-24(34-40-26(20)14-5-6-14)19-3-1-2-4-22(19)39-28(31)32/h1-4,9-10,14,16-18,28H,5-8,11-13H2,(H,36,37)
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n/an/an/an/a 0.800n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promoter driven cellular transcriptional activity after 24 hrs by luciferas...


J Med Chem 60: 9960-9973 (2017)

More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50250867
PNG
(CHEMBL4103787)
Show SMILES Cc1cc(cc2sc(nc12)N1C2CCC1CC(C2)OCc1c(onc1-c1ccccc1OC(F)(F)F)C1CC1)C(O)=O
Show InChI InChI=1/C30H28F3N3O5S/c1-15-10-17(28(37)38)11-24-25(15)34-29(42-24)36-18-8-9-19(36)13-20(12-18)39-14-22-26(35-41-27(22)16-6-7-16)21-4-2-3-5-23(21)40-30(31,32)33/h2-5,10-11,16,18-20H,6-9,12-14H2,1H3,(H,37,38)
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n/an/an/an/a 0.820n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promoter driven cellular transcriptional activity after 24 hrs by luciferas...


J Med Chem 60: 9960-9973 (2017)

More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50258114
PNG
(CHEMBL4078767)
Show SMILES Cc1ccc2nc(c(NCc3ccccc3)n2c1)-c1cc(Cl)ccn1
Show InChI InChI=1S/C20H17ClN4/c1-14-7-8-18-24-19(17-11-16(21)9-10-22-17)20(25(18)13-14)23-12-15-5-3-2-4-6-15/h2-11,13,23H,12H2,1H3
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n/an/an/an/a 1.5n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay


J Med Chem 60: 7199-7205 (2017)

More data for this
Ligand-Target Pair
Bile acid receptor


(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...


Bioorg Med Chem Lett 20: 4911-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.084
BindingDB Entry DOI: 10.7270/Q21V5F52
More data for this
Ligand-Target Pair
Bile acid receptor


(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


Bioorg Med Chem Lett 19: 5289-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.148
BindingDB Entry DOI: 10.7270/Q2FX79H2
More data for this
Ligand-Target Pair
Bile acid receptor


(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


Bioorg Med Chem Lett 20: 4911-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.084
BindingDB Entry DOI: 10.7270/Q21V5F52
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50185700
PNG
(CHEMBL3822755)
Show SMILES CC(C)n1nc(cc1[C@@H]1C[C@H]1c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)cc1Cl)C(O)=O
Show InChI InChI=1/C29H26Cl3N3O4/c1-14(2)35-25(12-24(33-35)29(36)37)19-11-18(19)17-9-8-16(10-23(17)32)38-13-20-27(34-39-28(20)15-6-7-15)26-21(30)4-3-5-22(26)31/h3-5,8-10,12,14-15,18-19H,6-7,11,13H2,1-2H3,(H,36,37)/t18-,19+/s2
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n/an/an/an/a 4n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid as...


Bioorg Med Chem Lett 26: 3746-53 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.070
BindingDB Entry DOI: 10.7270/Q2C24ZB9
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM322134
PNG
(8-((5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4...)
Show SMILES OC(=O)c1ccc2CCc3cc(OCc4c(onc4-c4c(Cl)cccc4Cl)C4CC4)ccc3Oc2c1
Show InChI InChI=1S/C28H21Cl2NO5/c29-21-2-1-3-22(30)25(21)26-20(27(36-31-26)16-6-7-16)14-34-19-10-11-23-17(12-19)8-4-15-5-9-18(28(32)33)13-24(15)35-23/h1-3,5,9-13,16H,4,6-8,14H2,(H,32,33)
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n/an/an/an/a 4n/an/an/an/a



Sunshine Lake Pharma Co., Ltd

US Patent


Assay Description
Purchasing invitrogen PV4833 kits.First, the required amount of the compound was weighed and dissolved in 100% DMSO at the maximum concentration of 3...


US Patent US10183917 (2019)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q2H41THP
More data for this
Ligand-Target Pair
Bile acid receptor


(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...


J Med Chem 52: 904-7 (2009)


Article DOI: 10.1021/jm8014124
BindingDB Entry DOI: 10.7270/Q2J38QVJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))
BDBM50185700
PNG
(CHEMBL3822755)
Show SMILES CC(C)n1nc(cc1[C@@H]1C[C@H]1c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)cc1Cl)C(O)=O
Show InChI InChI=1/C29H26Cl3N3O4/c1-14(2)35-25(12-24(33-35)29(36)37)19-11-18(19)17-9-8-16(10-23(17)32)38-13-20-27(34-39-28(20)15-6-7-15)26-21(30)4-3-5-22(26)31/h3-5,8-10,12,14-15,18-19H,6-7,11,13H2,1-2H3,(H,36,37)/t18-,19+/s2
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n/an/an/an/a 4n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FR...


Bioorg Med Chem Lett 26: 3746-53 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.070
BindingDB Entry DOI: 10.7270/Q2C24ZB9
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50250865
PNG
(CHEMBL4062220)
Show SMILES OC(=O)c1ccc2nc(sc2c1)N1CCCC(CC1)OCc1c(onc1-c1ccccc1OC(F)(F)F)C1CC1
Show InChI InChI=1/C28H26F3N3O5S/c29-28(30,31)38-22-6-2-1-5-19(22)24-20(25(39-33-24)16-7-8-16)15-37-18-4-3-12-34(13-11-18)27-32-21-10-9-17(26(35)36)14-23(21)40-27/h1-2,5-6,9-10,14,16,18H,3-4,7-8,11-13,15H2,(H,35,36)
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n/an/an/an/a 4.20n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 to 472 residues) expressed in baculovirus infected insect cells asses...


J Med Chem 60: 9960-9973 (2017)

More data for this
Ligand-Target Pair
Bile acid receptor


(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


Bioorg Med Chem Lett 19: 5289-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.148
BindingDB Entry DOI: 10.7270/Q2FX79H2
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM322142
PNG
(US10183917, Example 5)
Show SMILES OC(=O)c1ccc2CS(=O)(=O)c3cc(OCc4c(onc4-c4c(Cl)cccc4Cl)C4CC4)ccc3Oc2c1
Show InChI InChI=1S/C27H19Cl2NO7S/c28-19-2-1-3-20(29)24(19)25-18(26(37-30-25)14-4-5-14)12-35-17-8-9-21-23(11-17)38(33,34)13-16-7-6-15(27(31)32)10-22(16)36-21/h1-3,6-11,14H,4-5,12-13H2,(H,31,32)
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n/an/an/an/a 6n/an/an/an/a



Sunshine Lake Pharma Co., Ltd

US Patent


Assay Description
Purchasing invitrogen PV4833 kits.First, the required amount of the compound was weighed and dissolved in 100% DMSO at the maximum concentration of 3...


US Patent US10183917 (2019)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q2H41THP
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50185701
PNG
(CHEMBL3822798)
Show SMILES CC(C)n1nc(cc1C1CC1c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)cc1Cl)C(O)=O
Show InChI InChI=1/C29H26Cl3N3O4/c1-14(2)35-25(12-24(33-35)29(36)37)19-11-18(19)17-9-8-16(10-23(17)32)38-13-20-27(34-39-28(20)15-6-7-15)26-21(30)4-3-5-22(26)31/h3-5,8-10,12,14-15,18-19H,6-7,11,13H2,1-2H3,(H,36,37)
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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 C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid as...


Bioorg Med Chem Lett 26: 3746-53 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.070
BindingDB Entry DOI: 10.7270/Q2C24ZB9
More data for this
Ligand-Target Pair
Bile acid receptor


(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...


Bioorg Med Chem Lett 20: 4911-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.084
BindingDB Entry DOI: 10.7270/Q21V5F52
More data for this
Ligand-Target Pair
Bile acid receptor


(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...


Bioorg Med Chem Lett 20: 4911-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.084
BindingDB Entry DOI: 10.7270/Q21V5F52
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM322139
PNG
(US10183917, Example 19)
Show SMILES CS(=O)(=O)NC(=O)c1ccc2CCc3nc(OCc4c(onc4-c4c(Cl)cccc4Cl)C4CC4)ccc3Oc2c1
Show InChI InChI=1S/C28H23Cl2N3O6S/c1-40(35,36)33-28(34)17-8-5-15-9-10-21-22(38-23(15)13-17)11-12-24(31-21)37-14-18-26(32-39-27(18)16-6-7-16)25-19(29)3-2-4-20(25)30/h2-5,8,11-13,16H,6-7,9-10,14H2,1H3,(H,33,34)
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n/an/an/an/a 6n/an/an/an/a



Sunshine Lake Pharma Co., Ltd

US Patent


Assay Description
Purchasing invitrogen PV4833 kits.First, the required amount of the compound was weighed and dissolved in 100% DMSO at the maximum concentration of 3...


US Patent US10183917 (2019)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q2H41THP
More data for this
Ligand-Target Pair
Bile acid receptor


(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


Bioorg Med Chem Lett 19: 5289-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.148
BindingDB Entry DOI: 10.7270/Q2FX79H2
More data for this
Ligand-Target Pair
Bile acid receptor


(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


Bioorg Med Chem Lett 19: 5289-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.148
BindingDB Entry DOI: 10.7270/Q2FX79H2
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50250865
PNG
(CHEMBL4062220)
Show SMILES OC(=O)c1ccc2nc(sc2c1)N1CCCC(CC1)OCc1c(onc1-c1ccccc1OC(F)(F)F)C1CC1
Show InChI InChI=1/C28H26F3N3O5S/c29-28(30,31)38-22-6-2-1-5-19(22)24-20(25(39-33-24)16-7-8-16)15-37-18-4-3-12-34(13-11-18)27-32-21-10-9-17(26(35)36)14-23(21)40-27/h1-2,5-6,9-10,14,16,18H,3-4,7-8,11-13,15H2,(H,35,36)
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n/an/an/an/a 6.60n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promoter driven cellular transcriptional activity after 24 hrs by luciferas...


J Med Chem 60: 9960-9973 (2017)

More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50185715
PNG
(CHEMBL3823517)
Show SMILES OC(=O)c1cncc(c1)N1CC(O)(C1)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)cc1Cl
Show InChI InChI=1S/C28H22Cl3N3O5/c29-21-2-1-3-22(30)24(21)25-19(26(39-33-25)15-4-5-15)12-38-18-6-7-20(23(31)9-18)28(37)13-34(14-28)17-8-16(27(35)36)10-32-11-17/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36)
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n/an/an/an/a 7n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FR...


Bioorg Med Chem Lett 26: 3746-53 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.070
BindingDB Entry DOI: 10.7270/Q2C24ZB9
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50185701
PNG
(CHEMBL3822798)
Show SMILES CC(C)n1nc(cc1C1CC1c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)cc1Cl)C(O)=O
Show InChI InChI=1/C29H26Cl3N3O4/c1-14(2)35-25(12-24(33-35)29(36)37)19-11-18(19)17-9-8-16(10-23(17)32)38-13-20-27(34-39-28(20)15-6-7-15)26-21(30)4-3-5-22(26)31/h3-5,8-10,12,14-15,18-19H,6-7,11,13H2,1-2H3,(H,36,37)
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n/an/an/an/a 7n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FR...


Bioorg Med Chem Lett 26: 3746-53 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.070
BindingDB Entry DOI: 10.7270/Q2C24ZB9
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50094263
PNG
(CHEMBL3589975)
Show SMILES Cc1ccccc1-c1noc(n1)-c1cccc(c1)C(O)=O
Show InChI InChI=1S/C16H12N2O3/c1-10-5-2-3-8-13(10)14-17-15(21-18-14)11-6-4-7-12(9-11)16(19)20/h2-9H,1H3,(H,19,20)
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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...


Bioorg Med Chem 23: 3490-8 (2015)


Article DOI: 10.1016/j.bmc.2015.04.035
BindingDB Entry DOI: 10.7270/Q27M09PP
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50258145
PNG
(CHEMBL4076011)
Show SMILES Cc1ccc2nc(c(NCc3ccccc3)n2c1)-c1ccc(Cl)cn1
Show InChI InChI=1S/C20H17ClN4/c1-14-7-10-18-24-19(17-9-8-16(21)12-22-17)20(25(18)13-14)23-11-15-5-3-2-4-6-15/h2-10,12-13,23H,11H2,1H3
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n/an/an/an/a 7.40n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay


J Med Chem 60: 7199-7205 (2017)

More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50241135
PNG
(CHEMBL4060350)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)NCc1ccc(cc1F)C(O)=O
Show InChI InChI=1S/C19H20FNO3/c1-19(2,3)15-8-6-12(7-9-15)17(22)21-11-14-5-4-13(18(23)24)10-16(14)20/h4-10H,11H2,1-3H3,(H,21,22)(H,23,24)
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n/an/an/an/a 7.80n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay


J Med Chem 60: 7703-7724 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00398
BindingDB Entry DOI: 10.7270/Q2N3003W
More data for this
Ligand-Target Pair
Bile acid receptor


(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...


J Med Chem 52: 904-7 (2009)


Article DOI: 10.1021/jm8014124
BindingDB Entry DOI: 10.7270/Q2J38QVJ
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))
BDBM50250861
PNG
(CHEMBL4075736)
Show SMILES OC(=O)c1ccc2nc(sc2c1)N1CCC(CC1)OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1
Show InChI InChI=1S/C26H23Cl2N3O4S/c27-18-2-1-3-19(28)22(18)23-17(24(35-30-23)14-4-5-14)13-34-16-8-10-31(11-9-16)26-29-20-7-6-15(25(32)33)12-21(20)36-26/h1-3,6-7,12,14,16H,4-5,8-11,13H2,(H,32,33)
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n/an/an/an/a 8.30n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 to 472 residues) expressed in baculovirus infected insect cells asses...


J Med Chem 60: 9960-9973 (2017)

More data for this
Ligand-Target Pair
Bile acid receptor


(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


Bioorg Med Chem Lett 19: 5289-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.148
BindingDB Entry DOI: 10.7270/Q2FX79H2
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50241175
PNG
(CHEMBL4087682)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)NCc1ccc(C(O)=O)c(Cl)c1
Show InChI InChI=1S/C19H20ClNO3/c1-19(2,3)14-7-5-13(6-8-14)17(22)21-11-12-4-9-15(18(23)24)16(20)10-12/h4-10H,11H2,1-3H3,(H,21,22)(H,23,24)
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n/an/an/an/a 8.80n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of recombinant v-Abl tyrosine kinase.


J Med Chem 60: 7703-7724 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00398
BindingDB Entry DOI: 10.7270/Q2N3003W
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50185722
PNG
(CHEMBL3824207)
Show SMILES CC(C)n1nc(cc1[C@H]1C[C@@](O)(C1)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)cc1Cl)C(O)=O
Show InChI InChI=1/C30H28Cl3N3O5/c1-15(2)36-25(11-24(34-36)29(37)38)17-12-30(39,13-17)20-9-8-18(10-23(20)33)40-14-19-27(35-41-28(19)16-6-7-16)26-21(31)4-3-5-22(26)32/h3-5,8-11,15-17,39H,6-7,12-14H2,1-2H3,(H,37,38)/t17-,30+
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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 GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FR...


Bioorg Med Chem Lett 26: 3746-53 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.070
BindingDB Entry DOI: 10.7270/Q2C24ZB9
More data for this
Ligand-Target Pair
Bile acid receptor


(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


Bioorg Med Chem Lett 20: 4911-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.084
BindingDB Entry DOI: 10.7270/Q21V5F52
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50250861
PNG
(CHEMBL4075736)
Show SMILES OC(=O)c1ccc2nc(sc2c1)N1CCC(CC1)OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1
Show InChI InChI=1S/C26H23Cl2N3O4S/c27-18-2-1-3-19(28)22(18)23-17(24(35-30-23)14-4-5-14)13-34-16-8-10-31(11-9-16)26-29-20-7-6-15(25(32)33)12-21(20)36-26/h1-3,6-7,12,14,16H,4-5,8-11,13H2,(H,32,33)
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n/an/an/an/a 9.5n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promoter driven cellular transcriptional activity after 24 hrs by luciferas...


J Med Chem 60: 9960-9973 (2017)

More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50185702
PNG
(CHEMBL3824163)
Show SMILES OC(=O)c1cncc(c1)C1CC1c1ccc(OCc2c(noc2C2CC2)-c2c(Cl)cccc2Cl)cc1Cl
Show InChI InChI=1/C28H21Cl3N2O4/c29-22-2-1-3-23(30)25(22)26-21(27(37-33-26)14-4-5-14)13-36-17-6-7-18(24(31)9-17)20-10-19(20)15-8-16(28(34)35)12-32-11-15/h1-3,6-9,11-12,14,19-20H,4-5,10,13H2,(H,34,35)
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n/an/an/an/a 10n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FR...


Bioorg Med Chem Lett 26: 3746-53 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.070
BindingDB Entry DOI: 10.7270/Q2C24ZB9
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 CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
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 10n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 to 472 residues) expressed in baculovirus infected insect cells asses...


J Med Chem 60: 9960-9973 (2017)

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


(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...


Bioorg Med Chem Lett 20: 4911-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.084
BindingDB Entry DOI: 10.7270/Q21V5F52
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM322143
PNG
(US10183917, Example 29)
Show SMILES CCNC(=O)c1ccc2CCc3nc(OCc4c(onc4-c4c(Cl)cccc4Cl)C4CC4)ccc3Oc2c1
Show InChI InChI=1S/C29H25Cl2N3O4/c1-2-32-29(35)18-9-6-16-10-11-22-23(37-24(16)14-18)12-13-25(33-22)36-15-19-27(34-38-28(19)17-7-8-17)26-20(30)4-3-5-21(26)31/h3-6,9,12-14,17H,2,7-8,10-11,15H2,1H3,(H,32,35)
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US Patent
n/an/an/an/a 11n/an/an/an/a



Sunshine Lake Pharma Co., Ltd

US Patent


Assay Description
Purchasing invitrogen PV4833 kits.First, the required amount of the compound was weighed and dissolved in 100% DMSO at the maximum concentration of 3...


US Patent US10183917 (2019)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q2H41THP
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM322141
PNG
(US10183917, Example 27)
Show SMILES CC(C)c1nnn(c1COc1ccc2c(CCc3ccc(cc3C2=O)C(O)=O)c1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H23Cl2N3O4/c1-15(2)25-24(33(32-31-25)26-22(29)4-3-5-23(26)30)14-37-19-10-11-20-17(12-19)8-6-16-7-9-18(28(35)36)13-21(16)27(20)34/h3-5,7,9-13,15H,6,8,14H2,1-2H3,(H,35,36)
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n/an/an/an/a 12n/an/an/an/a



Sunshine Lake Pharma Co., Ltd

US Patent


Assay Description
Purchasing invitrogen PV4833 kits.First, the required amount of the compound was weighed and dissolved in 100% DMSO at the maximum concentration of 3...


US Patent US10183917 (2019)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q2H41THP
More data for this
Ligand-Target Pair
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