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Compile Data Set for Download or QSAR

Found 2900 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bile acid receptor


(Homo sapiens (Human))
BDBM21725
PNG
((1S,2R,10R,11S,14Z,15S)-14-ethylidene-2,15-dimethy...)
Show SMILES CC=C1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/t15-,17+,18+,20+,21-/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Inhibitory concentration against Farnesoid X receptor


J Med Chem 48: 6948-55 (2005)


Article DOI: 10.1021/jm0505056
BindingDB Entry DOI: 10.7270/Q20V8DKV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50226465
PNG
(CHEMBL402063 | E-guggulsterone | pregna-4,17(20)-c...)
Show SMILES CC=C1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/t15-,17+,18+,20+,21-/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Inhibitory concentration against Farnesoid X receptor


J Med Chem 48: 6948-55 (2005)


Article DOI: 10.1021/jm0505056
BindingDB Entry DOI: 10.7270/Q20V8DKV
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (Human))
BDBM50510487
PNG
(CHEMBL4569266)
Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3cc(C)ccc3n2C)CC1
Show InChI InChI=1S/C35H39N5O4/c1-23(2)34(42)38-18-16-25(17-19-38)21-31(33-36-29-20-24(3)10-15-30(29)37(33)4)40-32(41)22-39(35(40)43)26-11-13-28(14-12-26)44-27-8-6-5-7-9-27/h5-15,20,23,25,31H,16-19,21-22H2,1-4H3/t31-/m0/s1
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n/an/a<0.00100n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after...


Bioorg Med Chem 27: 2220-2227 (2019)


Article DOI: 10.1016/j.bmc.2019.04.029
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (Human))
BDBM50510491
PNG
(CHEMBL4552760)
Show SMILES COc1ccc(Oc2ccc(cc2)N2CC(=O)N([C@@H](CC3CCN(CC3)C(=O)C(C)C)c3nc4ccc(C)cc4n3C)C2=O)cc1
Show InChI InChI=1S/C36H41N5O5/c1-23(2)35(43)39-18-16-25(17-19-39)21-32(34-37-30-15-6-24(3)20-31(30)38(34)4)41-33(42)22-40(36(41)44)26-7-9-28(10-8-26)46-29-13-11-27(45-5)12-14-29/h6-15,20,23,25,32H,16-19,21-22H2,1-5H3/t32-/m0/s1
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n/an/a<0.00100n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after...


Bioorg Med Chem 27: 2220-2227 (2019)


Article DOI: 10.1016/j.bmc.2019.04.029
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (Human))
BDBM50286760
PNG
(CHEMBL4170032)
Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(C)cc3n2C)CC1
Show InChI InChI=1S/C35H39N5O4/c1-23(2)34(42)38-18-16-25(17-19-38)21-31(33-36-29-15-10-24(3)20-30(29)37(33)4)40-32(41)22-39(35(40)43)26-11-13-28(14-12-26)44-27-8-6-5-7-9-27/h5-15,20,23,25,31H,16-19,21-22H2,1-4H3/t31-/m0/s1
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n/an/a<0.00100n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after...


Bioorg Med Chem 27: 2220-2227 (2019)


Article DOI: 10.1016/j.bmc.2019.04.029
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50286760
PNG
(CHEMBL4170032)
Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(C)cc3n2C)CC1
Show InChI InChI=1S/C35H39N5O4/c1-23(2)34(42)38-18-16-25(17-19-38)21-31(33-36-29-15-10-24(3)20-30(29)37(33)4)40-32(41)22-39(35(40)43)26-11-13-28(14-12-26)44-27-8-6-5-7-9-27/h5-15,20,23,25,31H,16-19,21-22H2,1-4H3/t31-/m0/s1
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n/an/a<0.00100n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment...


ACS Med Chem Lett 9: 78-83 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00363
BindingDB Entry DOI: 10.7270/Q2GQ7199
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50286734
PNG
(CHEMBL4172988)
Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccccc3n2C)CC1
Show InChI InChI=1S/C34H37N5O4/c1-23(2)33(41)37-19-17-24(18-20-37)21-30(32-35-28-11-7-8-12-29(28)36(32)3)39-31(40)22-38(34(39)42)25-13-15-27(16-14-25)43-26-9-5-4-6-10-26/h4-16,23-24,30H,17-22H2,1-3H3/t30-/m0/s1
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n/an/a<0.00100n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity afte...


ACS Med Chem Lett 9: 78-83 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00363
BindingDB Entry DOI: 10.7270/Q2GQ7199
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (Human))
BDBM50286761
PNG
(CHEMBL4169187)
Show SMILES CC(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccccc3n2C)CC1
Show InChI InChI=1S/C32H33N5O4/c1-22(38)35-18-16-23(17-19-35)20-29(31-33-27-10-6-7-11-28(27)34(31)2)37-30(39)21-36(32(37)40)24-12-14-26(15-13-24)41-25-8-4-3-5-9-25/h3-15,23,29H,16-21H2,1-2H3/t29-/m0/s1
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n/an/a 0.00200n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity afte...


ACS Med Chem Lett 9: 78-83 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00363
BindingDB Entry DOI: 10.7270/Q2GQ7199
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (Human))
BDBM50286736
PNG
(CHEMBL4161262)
Show SMILES Cc1ccc2nc([C@H](CC3CCN(CC3)C(=O)C3CCCC3)N3C(=O)CN(C3=O)c3ccc(Oc4ccccc4)cc3)n(C)c2c1
Show InChI InChI=1S/C37H41N5O4/c1-25-12-17-31-32(22-25)39(2)35(38-31)33(23-26-18-20-40(21-19-26)36(44)27-8-6-7-9-27)42-34(43)24-41(37(42)45)28-13-15-30(16-14-28)46-29-10-4-3-5-11-29/h3-5,10-17,22,26-27,33H,6-9,18-21,23-24H2,1-2H3/t33-/m0/s1
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n/an/a 0.00600n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity afte...


ACS Med Chem Lett 9: 78-83 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00363
BindingDB Entry DOI: 10.7270/Q2GQ7199
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (Human))
BDBM50510495
PNG
(CHEMBL4453417)
Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccc(F)cc3)cc2)c2nc3ccc(C)cc3n2C)CC1
Show InChI InChI=1S/C35H38FN5O4/c1-22(2)34(43)39-17-15-24(16-18-39)20-31(33-37-29-14-5-23(3)19-30(29)38(33)4)41-32(42)21-40(35(41)44)26-8-12-28(13-9-26)45-27-10-6-25(36)7-11-27/h5-14,19,22,24,31H,15-18,20-21H2,1-4H3/t31-/m0/s1
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n/an/a 0.0500n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after...


Bioorg Med Chem 27: 2220-2227 (2019)


Article DOI: 10.1016/j.bmc.2019.04.029
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (Human))
BDBM50286763
PNG
(CHEMBL4169596)
Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(Cl)cc3n2C)CC1
Show InChI InChI=1S/C34H36ClN5O4/c1-22(2)33(42)38-17-15-23(16-18-38)19-30(32-36-28-14-9-24(35)20-29(28)37(32)3)40-31(41)21-39(34(40)43)25-10-12-27(13-11-25)44-26-7-5-4-6-8-26/h4-14,20,22-23,30H,15-19,21H2,1-3H3/t30-/m0/s1
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n/an/a 0.0500n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity afte...


ACS Med Chem Lett 9: 78-83 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00363
BindingDB Entry DOI: 10.7270/Q2GQ7199
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50286733
PNG
(CHEMBL4162312)
Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3cc(F)ccc3n2C)CC1
Show InChI InChI=1S/C34H36FN5O4/c1-22(2)33(42)38-17-15-23(16-18-38)19-30(32-36-28-20-24(35)9-14-29(28)37(32)3)40-31(41)21-39(34(40)43)25-10-12-27(13-11-25)44-26-7-5-4-6-8-26/h4-14,20,22-23,30H,15-19,21H2,1-3H3/t30-/m0/s1
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n/an/a 0.0600n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity afte...


ACS Med Chem Lett 9: 78-83 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00363
BindingDB Entry DOI: 10.7270/Q2GQ7199
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM77055
PNG
(US10093697, 8. | US10487111, Example 8. | US969401...)
Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(O)=O)c3ccc(O)cc3)cc2S(=O)(=O)N1
Show InChI InChI=1S/C37H48N4O9S2/c1-5-7-18-37(19-8-6-2)23-41(26-12-10-9-11-13-26)28-20-30(51-4)29(21-31(28)52(48,49)40-37)50-22-32(44)38-34(25-14-16-27(43)17-15-25)35(45)39-33(24(3)42)36(46)47/h9-17,20-21,24,33-34,40,42-43H,5-8,18-19,22-23H2,1-4H3,(H,38,44)(H,39,45)(H,46,47)/t24-,33+,34-/m1/s1
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n/an/a 0.110n/an/an/an/an/an/a



Albireo AB

US Patent


Assay Description
ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric┐SPA Inhibitor IC50 Mean IC50 (nM) was...


US Patent US9694018 (2017)


BindingDB Entry DOI: 10.7270/Q2GM85GJ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM77086
PNG
(US10093697, 13. | US10487111, Example 13. | US9694...)
Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](C(C)C)C(O)=O)c3ccc(O)cc3)cc2S(=O)(=O)N1
Show InChI InChI=1S/C38H50N4O8S2/c1-6-8-19-38(20-9-7-2)24-42(27-13-11-10-12-14-27)29-21-31(51-5)30(22-32(29)52(48,49)41-38)50-23-33(44)39-35(26-15-17-28(43)18-16-26)36(45)40-34(25(3)4)37(46)47/h10-18,21-22,25,34-35,41,43H,6-9,19-20,23-24H2,1-5H3,(H,39,44)(H,40,45)(H,46,47)/t34-,35+/m0/s1
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n/an/a 0.130n/an/an/an/an/an/a



Albireo AB

US Patent


Assay Description
ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric┐SPA Inhibitor IC50 Mean IC50 (nM) was...


US Patent US9694018 (2017)


BindingDB Entry DOI: 10.7270/Q2GM85GJ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM77080
PNG
(US10093697, 11. | US9694018, 11)
Show SMILES CCCCC1(CCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(O)=O)c3ccc(O)cc3)cc2S(=O)(=O)C1
Show InChI InChI=1S/C37H47N3O8S2/c1-5-8-19-37(18-6-2)23-40(26-12-10-9-11-13-26)29-20-31(49-4)30(21-32(29)50(46,47)24-37)48-22-33(42)39-34(25-14-16-27(41)17-15-25)35(43)38-28(7-3)36(44)45/h9-17,20-21,28,34,41H,5-8,18-19,22-24H2,1-4H3,(H,38,43)(H,39,42)(H,44,45)/t28-,34+,37?/m0/s1
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n/an/a 0.150n/an/an/an/an/an/a



Albireo AB

US Patent


Assay Description
ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric┐SPA Inhibitor IC50 Mean IC50 (nM) was...


US Patent US9694018 (2017)


BindingDB Entry DOI: 10.7270/Q2GM85GJ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM77040
PNG
(US10093697, 5. | US10487111, Example 5. | US969401...)
Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(O)=O)c3ccc(O)cc3)cc2S(=O)(=O)N1
Show InChI InChI=1S/C37H48N4O8S2/c1-5-8-19-37(20-9-6-2)24-41(26-13-11-10-12-14-26)29-21-31(50-4)30(22-32(29)51(47,48)40-37)49-23-33(43)39-34(25-15-17-27(42)18-16-25)35(44)38-28(7-3)36(45)46/h10-18,21-22,28,34,40,42H,5-9,19-20,23-24H2,1-4H3,(H,38,44)(H,39,43)(H,45,46)/t28-,34+/m0/s1
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n/an/a 0.160n/an/an/an/an/an/a



Albireo AB

US Patent


Assay Description
ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric┐SPA Inhibitor IC50 Mean IC50 (nM) was...


US Patent US9694018 (2017)


BindingDB Entry DOI: 10.7270/Q2GM85GJ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM77029
PNG
(US10093697, 3. | US10487111, Example 3. | US969401...)
Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(O)=O)c3ccccc3)cc2S(=O)(=O)N1
Show InChI InChI=1S/C37H48N4O7S2/c1-5-8-20-37(21-9-6-2)25-41(27-18-14-11-15-19-27)29-22-31(49-4)30(23-32(29)50(46,47)40-37)48-24-33(42)39-34(26-16-12-10-13-17-26)35(43)38-28(7-3)36(44)45/h10-19,22-23,28,34,40H,5-9,20-21,24-25H2,1-4H3,(H,38,43)(H,39,42)(H,44,45)/t28-,34+/m0/s1
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n/an/a 0.180n/an/an/an/an/an/a



Albireo AB

US Patent


Assay Description
ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric┐SPA Inhibitor IC50 Mean IC50 (nM) was...


US Patent US9694018 (2017)


BindingDB Entry DOI: 10.7270/Q2GM85GJ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM77074
PNG
(US10093697, 10. | US10487111, Example 10. | US9694...)
Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](C)C(O)=O)c3ccccc3)cc2S(=O)(=O)N1
Show InChI InChI=1S/C36H46N4O7S2/c1-5-7-19-36(20-8-6-2)24-40(27-17-13-10-14-18-27)28-21-30(48-4)29(22-31(28)49(45,46)39-36)47-23-32(41)38-33(26-15-11-9-12-16-26)34(42)37-25(3)35(43)44/h9-18,21-22,25,33,39H,5-8,19-20,23-24H2,1-4H3,(H,37,42)(H,38,41)(H,43,44)/t25-,33+/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Albireo AB

US Patent


Assay Description
ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric┐SPA Inhibitor IC50 Mean IC50 (nM) was...


US Patent US9694018 (2017)


BindingDB Entry DOI: 10.7270/Q2GM85GJ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (Human))
BDBM50286762
PNG
(CHEMBL4159402)
Show SMILES CC(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(C)cc3n2C)CC1
Show InChI InChI=1S/C33H35N5O4/c1-22-9-14-28-29(19-22)35(3)32(34-28)30(20-24-15-17-36(18-16-24)23(2)39)38-31(40)21-37(33(38)41)25-10-12-27(13-11-25)42-26-7-5-4-6-8-26/h4-14,19,24,30H,15-18,20-21H2,1-3H3/t30-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity afte...


ACS Med Chem Lett 9: 78-83 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00363
BindingDB Entry DOI: 10.7270/Q2GQ7199
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225964
PNG
(FXR_55)
Show SMILES COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@@H](C2CCCCC2)C(=O)NC2CCCCC2)c(OC)n1
Show InChI InChI=1S/C28H34F2N4O3/c1-36-24-14-13-19(28(33-24)37-2)26-32-22-15-20(29)21(30)16-23(22)34(26)25(17-9-5-3-6-10-17)27(35)31-18-11-7-4-8-12-18/h13-18,25H,3-12H2,1-2H3,(H,31,35)/t25-/m0/s1
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D3R
n/an/a 0.300n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM77083
PNG
(US10093697, 12. | US10487111, Example 12. | US9694...)
Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](C)C(O)=O)c3ccc(O)cc3)cc2S(=O)(=O)N1
Show InChI InChI=1S/C36H46N4O8S2/c1-5-7-18-36(19-8-6-2)23-40(26-12-10-9-11-13-26)28-20-30(49-4)29(21-31(28)50(46,47)39-36)48-22-32(42)38-33(25-14-16-27(41)17-15-25)34(43)37-24(3)35(44)45/h9-17,20-21,24,33,39,41H,5-8,18-19,22-23H2,1-4H3,(H,37,43)(H,38,42)(H,44,45)/t24-,33+/m0/s1
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US Patent
n/an/a 0.300n/an/an/an/an/an/a



Albireo AB

US Patent


Assay Description
ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric┐SPA Inhibitor IC50 Mean IC50 (nM) was...


US Patent US9694018 (2017)


BindingDB Entry DOI: 10.7270/Q2GM85GJ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM77033
PNG
(US10093697, 4. | US10487111, Example 4. | US969401...)
Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CSC)C(O)=O)c3ccccc3)cc2S(=O)(=O)N1
Show InChI InChI=1S/C37H48N4O7S3/c1-5-7-19-37(20-8-6-2)25-41(27-17-13-10-14-18-27)29-21-31(50-4)30(22-32(29)51(46,47)40-37)48-23-33(42)39-34(26-15-11-9-12-16-26)35(43)38-28(24-49-3)36(44)45/h9-18,21-22,28,34,40H,5-8,19-20,23-25H2,1-4H3,(H,38,43)(H,39,42)(H,44,45)/t28-,34+/m0/s1
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n/an/a 0.350n/an/an/an/an/an/a



Albireo AB

US Patent


Assay Description
ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric┐SPA Inhibitor IC50 Mean IC50 (nM) was...


US Patent US9694018 (2017)


BindingDB Entry DOI: 10.7270/Q2GM85GJ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM77051
PNG
(US10093697, 7. | US10487111, Example 7. | US969401...)
Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](C(C)C)C(O)=O)c3ccccc3)cc2S(=O)(=O)N1
Show InChI InChI=1S/C38H50N4O7S2/c1-6-8-20-38(21-9-7-2)25-42(28-18-14-11-15-19-28)29-22-31(50-5)30(23-32(29)51(47,48)41-38)49-24-33(43)39-35(27-16-12-10-13-17-27)36(44)40-34(26(3)4)37(45)46/h10-19,22-23,26,34-35,41H,6-9,20-21,24-25H2,1-5H3,(H,39,43)(H,40,44)(H,45,46)/t34-,35+/m0/s1
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n/an/a 0.360n/an/an/an/an/an/a



Albireo AB

US Patent


Assay Description
ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric┐SPA Inhibitor IC50 Mean IC50 (nM) was...


US Patent US9694018 (2017)


BindingDB Entry DOI: 10.7270/Q2GM85GJ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM76996
PNG
(US10487111, Example 2. | US9694018, 2)
Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](C)C(O)=O)c3ccccc3)cc2S(=O)(=O)C1
Show InChI InChI=1S/C37H47N3O7S2/c1-5-7-19-37(20-8-6-2)24-40(28-17-13-10-14-18-28)29-21-31(48-4)30(22-32(29)49(45,46)25-37)47-23-33(41)39-34(27-15-11-9-12-16-27)35(42)38-26(3)36(43)44/h9-18,21-22,26,34H,5-8,19-20,23-25H2,1-4H3,(H,38,42)(H,39,41)(H,43,44)/t26-,34+/m0/s1
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n/an/a 0.390n/an/an/an/an/an/a



Albireo AB

US Patent


Assay Description
ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric┐SPA Inhibitor IC50 Mean IC50 (nM) was...


US Patent US9694018 (2017)


BindingDB Entry DOI: 10.7270/Q2GM85GJ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM76994
PNG
(US10093697, 1. | US10487111, Example 1. | US969401...)
Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)NCC(O)=O)c3ccccc3)cc2S(=O)(=O)N1
Show InChI InChI=1S/C35H44N4O7S2/c1-4-6-18-35(19-7-5-2)24-39(26-16-12-9-13-17-26)27-20-29(47-3)28(21-30(27)48(44,45)38-35)46-23-31(40)37-33(25-14-10-8-11-15-25)34(43)36-22-32(41)42/h8-17,20-21,33,38H,4-7,18-19,22-24H2,1-3H3,(H,36,43)(H,37,40)(H,41,42)/t33-/m1/s1
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n/an/a 0.450n/an/an/an/an/an/a



Albireo AB

US Patent


Assay Description
ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric┐SPA Inhibitor IC50 Mean IC50 (nM) was...


US Patent US9694018 (2017)


BindingDB Entry DOI: 10.7270/Q2GM85GJ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50286735
PNG
(CHEMBL4165756)
Show SMILES CC(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(Cl)cc3n2C)CC1
Show InChI InChI=1S/C32H32ClN5O4/c1-21(39)36-16-14-22(15-17-36)18-29(31-34-27-13-8-23(33)19-28(27)35(31)2)38-30(40)20-37(32(38)41)24-9-11-26(12-10-24)42-25-6-4-3-5-7-25/h3-13,19,22,29H,14-18,20H2,1-2H3/t29-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment...


ACS Med Chem Lett 9: 78-83 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00363
BindingDB Entry DOI: 10.7270/Q2GQ7199
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (Human))
BDBM50286764
PNG
(CHEMBL4176369)
Show SMILES CC(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3cc(F)ccc3n2C)CC1
Show InChI InChI=1S/C32H32FN5O4/c1-21(39)36-16-14-22(15-17-36)18-29(31-34-27-19-23(33)8-13-28(27)35(31)2)38-30(40)20-37(32(38)41)24-9-11-26(12-10-24)42-25-6-4-3-5-7-25/h3-13,19,22,29H,14-18,20H2,1-2H3/t29-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity afte...


ACS Med Chem Lett 9: 78-83 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00363
BindingDB Entry DOI: 10.7270/Q2GQ7199
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50336375
PNG
((S)-1-(4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-be...)
Show SMILES OC(=O)C1(CC1)Oc1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1
Show InChI InChI=1S/C31H27ClF3N3O4/c32-19-8-6-18(7-9-19)28-36-25-15-21(33)22(34)16-26(25)38(28)27(17-4-2-1-3-5-17)29(39)37-24-11-10-20(14-23(24)35)42-31(12-13-31)30(40)41/h6-11,14-17,27H,1-5,12-13H2,(H,37,39)(H,40,41)/t27-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50236558
PNG
(CHEMBL4101903)
Show SMILES CC(C)(C)n1ncc(C(=O)Nc2ccc3cnn(CC4CCN(CC4)c4ccc(cc4)C(O)=O)c3c2)c1-c1ccc(F)cc1
Show InChI InChI=1S/C34H35FN6O3/c1-34(2,3)41-31(23-4-9-26(35)10-5-23)29(20-37-41)32(42)38-27-11-6-25-19-36-40(30(25)18-27)21-22-14-16-39(17-15-22)28-12-7-24(8-13-28)33(43)44/h4-13,18-20,22H,14-17,21H2,1-3H3,(H,38,42)(H,43,44)
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n/an/a 1n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in COS1 cells assessed as inhibition of CDCA-induced receptor activation after 2 days by luciferase report...


Eur J Med Chem 129: 303-309 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.037
BindingDB Entry DOI: 10.7270/Q2P271DZ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM77088
PNG
(US10093697, 14. | US10487111, Example 14. | US9694...)
Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)NCC(O)=O)c3ccccc3)cc2S(=O)(=O)C1
Show InChI InChI=1S/C36H45N3O7S2/c1-4-6-18-36(19-7-5-2)24-39(27-16-12-9-13-17-27)28-20-30(47-3)29(21-31(28)48(44,45)25-36)46-23-32(40)38-34(26-14-10-8-11-15-26)35(43)37-22-33(41)42/h8-17,20-21,34H,4-7,18-19,22-25H2,1-3H3,(H,37,43)(H,38,40)(H,41,42)/t34-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Albireo AB

US Patent


Assay Description
ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric┐SPA Inhibitor IC50 Mean IC50 (nM) was...


US Patent US9694018 (2017)


BindingDB Entry DOI: 10.7270/Q2GM85GJ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (Human))
BDBM50463011
PNG
(CHEMBL4241985)
Show SMILES COc1cc(ccc1C(=O)Nc1ccc(CC(O)=O)cc1)C(C)(C)C
Show InChI InChI=1S/C20H23NO4/c1-20(2,3)14-7-10-16(17(12-14)25-4)19(24)21-15-8-5-13(6-9-15)11-18(22)23/h5-10,12H,11H2,1-4H3,(H,21,24)(H,22,23)
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n/an/a 1.30n/an/an/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Antagonist activity at full length human FXR expressed in HeLa cells co-expressing BSEP-pGL3/pSG5-hRXR after 24 hrs by luciferase reporter gene assay


Bioorg Med Chem 26: 4240-4253 (2018)


Article DOI: 10.1016/j.bmc.2018.07.017
BindingDB Entry DOI: 10.7270/Q2BR8VTF
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (Human))
BDBM50510488
PNG
(CHEMBL4519419)
Show SMILES CC(C)Cn1c(nc2ccc(C)cc12)[C@H](CC1CCN(CC1)C(=O)C(C)C)N1C(=O)CN(C1=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C38H45N5O4/c1-25(2)23-42-33-21-27(5)11-16-32(33)39-36(42)34(22-28-17-19-40(20-18-28)37(45)26(3)4)43-35(44)24-41(38(43)46)29-12-14-31(15-13-29)47-30-9-7-6-8-10-30/h6-16,21,25-26,28,34H,17-20,22-24H2,1-5H3/t34-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after...


Bioorg Med Chem 27: 2220-2227 (2019)


Article DOI: 10.1016/j.bmc.2019.04.029
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50336376
PNG
((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...)
Show SMILES OC(=O)c1cc(F)c(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1
Show InChI InChI=1S/C28H22ClF4N3O3/c29-17-8-6-15(7-9-17)26-34-22-12-18(30)19(31)13-23(22)36(26)25(14-4-2-1-3-5-14)27(37)35-24-20(32)10-16(28(38)39)11-21(24)33/h6-14,25H,1-5H2,(H,35,37)(H,38,39)/t25-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (Human))
BDBM50510491
PNG
(CHEMBL4552760)
Show SMILES COc1ccc(Oc2ccc(cc2)N2CC(=O)N([C@@H](CC3CCN(CC3)C(=O)C(C)C)c3nc4ccc(C)cc4n3C)C2=O)cc1
Show InChI InChI=1S/C36H41N5O5/c1-23(2)35(43)39-18-16-25(17-19-39)21-32(34-37-30-15-6-24(3)20-31(30)38(34)4)41-33(42)22-40(36(41)44)26-7-9-28(10-8-26)46-29-13-11-27(45-5)12-14-29/h6-15,20,23,25,32H,16-19,21-22H2,1-5H3/t32-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment...


Bioorg Med Chem 27: 2220-2227 (2019)


Article DOI: 10.1016/j.bmc.2019.04.029
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50015421
PNG
(CHEMBL3264644)
Show SMILES COc1cccc(Cn2cc(C(=O)Nc3ccc(C)c(c3)S(=O)(=O)N3CCOCC3)c(n2)-c2ccc(C)cc2)c1
Show InChI InChI=1S/C30H32N4O5S/c1-21-7-10-24(11-8-21)29-27(20-33(32-29)19-23-5-4-6-26(17-23)38-3)30(35)31-25-12-9-22(2)28(18-25)40(36,37)34-13-15-39-16-14-34/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,31,35)
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n/an/a 7.5n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Bioorg Med Chem 22: 2919-38 (2014)


Article DOI: 10.1016/j.bmc.2014.04.014
BindingDB Entry DOI: 10.7270/Q2FT8NMW
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225944
PNG
(FXR_34)
Show SMILES C[C@H](CCC(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C32H45NO6/c1-18(4-9-28(35)33-22-15-19(29(36)37)14-20(16-22)30(38)39)25-7-8-26-24-6-5-21-17-23(34)10-12-31(21,2)27(24)11-13-32(25,26)3/h14-16,18,21,23-27,34H,4-13,17H2,1-3H3,(H,33,35)(H,36,37)(H,38,39)/t18-,21-,23-,24+,25-,26+,27+,31+,32-/m1/s1
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D3R
n/an/a 7.90n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))
BDBM50336377
PNG
((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C29H23ClF5N3O3/c30-18-9-6-16(7-10-18)26-36-23-13-20(31)21(32)14-24(23)38(26)25(15-4-2-1-3-5-15)27(39)37-22-11-8-17(28(40)41)12-19(22)29(33,34)35/h6-15,25H,1-5H2,(H,37,39)(H,40,41)/t25-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50336378
PNG
((S)-2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo[d]...)
Show SMILES Fc1cc2nc(-c3ccc(Cl)cc3)n([C@@H](C3CCCCC3)C(=O)Nc3ccc(cc3F)-c3nnn[nH]3)c2cc1F
Show InChI InChI=1S/C28H23ClF3N7O/c29-18-9-6-16(7-10-18)27-33-23-13-19(30)20(31)14-24(23)39(27)25(15-4-2-1-3-5-15)28(40)34-22-11-8-17(12-21(22)32)26-35-37-38-36-26/h6-15,25H,1-5H2,(H,34,40)(H,35,36,37,38)/t25-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225941
PNG
(FXR_31)
Show SMILES COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@@H](C2CCCCC2)C(=O)N[C@H]2CC[C@H](O)CC2)c(OC)n1
Show InChI InChI=1S/C28H34F2N4O4/c1-37-24-13-12-19(28(33-24)38-2)26-32-22-14-20(29)21(30)15-23(22)34(26)25(16-6-4-3-5-7-16)27(36)31-17-8-10-18(35)11-9-17/h12-18,25,35H,3-11H2,1-2H3,(H,31,36)/t17-,18-,25-/m0/s1
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D3R
n/an/a 8.40n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))
BDBM50336379
PNG
((S)-3-chloro-4-(2-(2-(4-chlorophenyl)-5,6-difluoro...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(Cl)c1
Show InChI InChI=1S/C28H23Cl2F2N3O3/c29-18-9-6-16(7-10-18)26-33-23-13-20(31)21(32)14-24(23)35(26)25(15-4-2-1-3-5-15)27(36)34-22-11-8-17(28(37)38)12-19(22)30/h6-15,25H,1-5H2,(H,34,36)(H,37,38)/t25-/m0/s1
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D3R
n/an/a 8.70n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))
BDBM225933
PNG
(FXR_22)
Show SMILES CO[C@@H](c1nc2cc(F)c(F)cc2n1[C@@H](C1CCCCC1)C(=O)NC1CCCCC1)c1ccccc1
Show InChI InChI=1S/C29H35F2N3O2/c1-36-27(20-13-7-3-8-14-20)28-33-24-17-22(30)23(31)18-25(24)34(28)26(19-11-5-2-6-12-19)29(35)32-21-15-9-4-10-16-21/h3,7-8,13-14,17-19,21,26-27H,2,4-6,9-12,15-16H2,1H3,(H,32,35)/t26-,27+/m0/s1
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D3R
n/an/a 8.90n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))
BDBM50336379
PNG
((S)-3-chloro-4-(2-(2-(4-chlorophenyl)-5,6-difluoro...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(Cl)c1
Show InChI InChI=1S/C28H23Cl2F2N3O3/c29-18-9-6-16(7-10-18)26-33-23-13-20(31)21(32)14-24(23)35(26)25(15-4-2-1-3-5-15)27(36)34-22-11-8-17(28(37)38)12-19(22)30/h6-15,25H,1-5H2,(H,34,36)(H,37,38)/t25-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))
BDBM225966
PNG
(FXR_57)
Show SMILES COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@@H](C2CCCCC2)C(=O)NC2CCCC2)c(OC)n1
Show InChI InChI=1S/C27H32F2N4O3/c1-35-23-13-12-18(27(32-23)36-2)25-31-21-14-19(28)20(29)15-22(21)33(25)24(16-8-4-3-5-9-16)26(34)30-17-10-6-7-11-17/h12-17,24H,3-11H2,1-2H3,(H,30,34)/t24-/m0/s1
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D3R
n/an/a 9.10n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (Human))
BDBM50463011
PNG
(CHEMBL4241985)
Show SMILES COc1cc(ccc1C(=O)Nc1ccc(CC(O)=O)cc1)C(C)(C)C
Show InChI InChI=1S/C20H23NO4/c1-20(2,3)14-7-10-16(17(12-14)25-4)19(24)21-15-8-5-13(6-9-15)11-18(22)23/h5-10,12H,11H2,1-4H3,(H,21,24)(H,22,23)
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n/an/a 9.20n/an/an/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Antagonist activity at full length human FXR expressed in HeLa cells co-expressing BSEP-pGL3/pSG5-hRXR assessed as inhibition of GW4064-induced recep...


Bioorg Med Chem 26: 4240-4253 (2018)


Article DOI: 10.1016/j.bmc.2018.07.017
BindingDB Entry DOI: 10.7270/Q2BR8VTF
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (Human))
BDBM50510490
PNG
(CHEMBL4556659)
Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccc(Cl)cc3)cc2)c2nc3ccc(C)cc3n2C)CC1
Show InChI InChI=1S/C35H38ClN5O4/c1-22(2)34(43)39-17-15-24(16-18-39)20-31(33-37-29-14-5-23(3)19-30(29)38(33)4)41-32(42)21-40(35(41)44)26-8-12-28(13-9-26)45-27-10-6-25(36)7-11-27/h5-14,19,22,24,31H,15-18,20-21H2,1-4H3/t31-/m0/s1
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n/an/a 9.30n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after...


Bioorg Med Chem 27: 2220-2227 (2019)


Article DOI: 10.1016/j.bmc.2019.04.029
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225925
PNG
(FXR_14)
Show SMILES COc1ccc(-c2nc3ccccc3n2[C@@H](C2CCCCC2)C(=O)Nc2c(C)cccc2C)c(OC)c1
Show InChI InChI=1S/C31H35N3O3/c1-20-11-10-12-21(2)28(20)33-31(35)29(22-13-6-5-7-14-22)34-26-16-9-8-15-25(26)32-30(34)24-18-17-23(36-3)19-27(24)37-4/h8-12,15-19,22,29H,5-7,13-14H2,1-4H3,(H,33,35)/t29-/m0/s1
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D3R
n/an/a 9.60n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))
BDBM50336380
PNG
((S)-2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo[d]...)
Show SMILES Fc1cc2nc(-c3ccc(Cl)cc3)n([C@@H](C3CCCCC3)C(=O)NC3CCCCC3)c2cc1F
Show InChI InChI=1S/C27H30ClF2N3O/c28-19-13-11-18(12-14-19)26-32-23-15-21(29)22(30)16-24(23)33(26)25(17-7-3-1-4-8-17)27(34)31-20-9-5-2-6-10-20/h11-17,20,25H,1-10H2,(H,31,34)/t25-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50015419
PNG
(CHEMBL3264642)
Show SMILES Cc1ccc(cc1)-c1nn(Cc2ccc3ccccc3c2)cc1C(=O)Nc1ccc(C)c(c1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C33H32N4O4S/c1-23-7-11-27(12-8-23)32-30(22-36(35-32)21-25-10-13-26-5-3-4-6-28(26)19-25)33(38)34-29-14-9-24(2)31(20-29)42(39,40)37-15-17-41-18-16-37/h3-14,19-20,22H,15-18,21H2,1-2H3,(H,34,38)
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n/an/a 10n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Bioorg Med Chem 22: 2919-38 (2014)


Article DOI: 10.1016/j.bmc.2014.04.014
BindingDB Entry DOI: 10.7270/Q2FT8NMW
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50015403
PNG
(CHEMBL3264636)
Show SMILES Cc1ccc(cc1)-c1nn(cc1C(=O)Nc1ccc(C)c(c1)S(=O)(=O)N1CCOCC1)-c1cccc(Cl)c1
Show InChI InChI=1S/C28H27ClN4O4S/c1-19-6-9-21(10-7-19)27-25(18-33(31-27)24-5-3-4-22(29)16-24)28(34)30-23-11-8-20(2)26(17-23)38(35,36)32-12-14-37-15-13-32/h3-11,16-18H,12-15H2,1-2H3,(H,30,34)
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n/an/a 10n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Bioorg Med Chem 22: 2919-38 (2014)


Article DOI: 10.1016/j.bmc.2014.04.014
BindingDB Entry DOI: 10.7270/Q2FT8NMW
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50336381
PNG
((S)-4-(2-(2-(4-chlorophenyl)-1H-benzo[d]imidazol-1...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3ccccc23)-c2ccc(Cl)cc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C29H25ClF3N3O3/c30-20-13-10-18(11-14-20)26-34-23-8-4-5-9-24(23)36(26)25(17-6-2-1-3-7-17)27(37)35-22-15-12-19(28(38)39)16-21(22)29(31,32)33/h4-5,8-17,25H,1-3,6-7H2,(H,35,37)(H,38,39)/t25-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 10n/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
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