Compile Data Set for Download or QSAR
Found 3601 Enz. Inhib. hit(s) with Target = 'Bile acid receptor'
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM21725((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
Affinity DataKi: >5.00E+3nMAssay Description:Inhibitory concentration against Farnesoid X receptorMore data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50226465(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
Affinity DataKi: >5.00E+3nMAssay Description:Inhibitory concentration against Farnesoid X receptorMore data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50510487(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
Affinity DataIC50: 0.00100nMAssay Description:Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50510491(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
Affinity DataIC50: 0.00100nMAssay Description:Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50286760(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
Affinity DataIC50: 0.00100nMAssay Description:Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after...More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50510491(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
Affinity DataIC50: 0.00100nMAssay Description:Antagonist activity against recombinant human FXR transfected in human HuH-7 cells co-transfected with FRE-luciferase assessed as reduction in CDCA-i...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails PubMed
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50286760(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
Affinity DataIC50: 0.00100nMAssay Description:Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment...More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50552997(CHEMBL4797745)
Show SMILES COc1ccc(Oc2ccc(cc2)N2CC(=O)N([C@@H](CC3CCN(CC3)C(=O)C(C)C)c3nc4ccc(F)cc4n3C)C2=O)cc1
Show InChI InChI=1S/C35H38FN5O5/c1-22(2)34(43)39-17-15-23(16-18-39)19-31(33-37-29-14-5-24(36)20-30(29)38(33)3)41-32(42)21-40(35(41)44)25-6-8-27(9-7-25)46-28-12-10-26(45-4)11-13-28/h5-14,20,22-23,31H,15-19,21H2,1-4H3/t31-/m0/s1
Affinity DataIC50: 0.00100nMAssay Description:Antagonist activity against recombinant human FXR transfected in human HuH-7 cells co-transfected with FRE-luciferase assessed as reduction in CDCA-i...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails PubMed
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50286734(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
Affinity DataIC50: 0.00100nMAssay Description:Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity afte...More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50286761(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
Affinity DataIC50: 0.00200nMAssay Description:Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity afte...More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50286736(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
Affinity DataIC50: 0.00600nMAssay Description:Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity afte...More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50553000(CHEMBL4783205)
Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccc(F)cc3)cc2)c2nc3ccc(F)cc3n2C2CC2)CC1
Show InChI InChI=1S/C36H37F2N5O4/c1-22(2)35(45)40-17-15-23(16-18-40)19-32(34-39-30-14-5-25(38)20-31(30)42(34)27-6-7-27)43-33(44)21-41(36(43)46)26-8-12-29(13-9-26)47-28-10-3-24(37)4-11-28/h3-5,8-14,20,22-23,27,32H,6-7,15-19,21H2,1-2H3/t32-/m0/s1
Affinity DataIC50: 0.0500nMAssay Description:Antagonist activity against recombinant human FXR transfected in human HuH-7 cells co-transfected with FRE-luciferase assessed as reduction in CDCA-i...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails PubMed
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50510495(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
Affinity DataIC50: 0.0500nMAssay Description:Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50510495(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
Affinity DataIC50: 0.0500nMAssay Description:Antagonist activity against recombinant human FXR transfected in human HuH-7 cells co-transfected with FRE-luciferase assessed as reduction in CDCA-i...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails PubMed
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50286763(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
Affinity DataIC50: 0.0500nMAssay Description:Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity afte...More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50552999(CHEMBL4749439)
Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccc(F)cc3)cc2)c2nc3ccc(C)cc3n2C2CC2)CC1
Show InChI InChI=1S/C37H40FN5O4/c1-23(2)36(45)40-18-16-25(17-19-40)21-33(35-39-31-15-4-24(3)20-32(31)42(35)28-7-8-28)43-34(44)22-41(37(43)46)27-9-13-30(14-10-27)47-29-11-5-26(38)6-12-29/h4-6,9-15,20,23,25,28,33H,7-8,16-19,21-22H2,1-3H3/t33-/m0/s1
Affinity DataIC50: 0.0600nMAssay Description:Antagonist activity against recombinant human FXR transfected in human HuH-7 cells co-transfected with FRE-luciferase assessed as reduction in CDCA-i...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails PubMed
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50286733(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
Affinity DataIC50: 0.0600nMAssay Description:Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity afte...More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50552998(CHEMBL4783777)
Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccc(F)cc3)cc2)c2nc3ccc(F)cc3n2C)CC1
Show InChI InChI=1S/C34H35F2N5O4/c1-21(2)33(43)39-16-14-22(15-17-39)18-30(32-37-28-13-6-24(36)19-29(28)38(32)3)41-31(42)20-40(34(41)44)25-7-11-27(12-8-25)45-26-9-4-23(35)5-10-26/h4-13,19,21-22,30H,14-18,20H2,1-3H3/t30-/m0/s1
Affinity DataIC50: 0.0900nMAssay Description:Antagonist activity against recombinant human FXR transfected in human HuH-7 cells co-transfected with FRE-luciferase assessed as reduction in CDCA-i...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails PubMed
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50552996(CHEMBL4785930)
Show SMILES COc1ccc(Oc2ccc(cc2)N2CC(=O)N([C@@H](CC3CCN(CC3)C(=O)C(C)C)c3nc4ccc(C)cc4n3C3CC3)C2=O)cc1
Show InChI InChI=1S/C38H43N5O5/c1-24(2)37(45)40-19-17-26(18-20-40)22-34(36-39-32-16-5-25(3)21-33(32)42(36)28-6-7-28)43-35(44)23-41(38(43)46)27-8-10-30(11-9-27)48-31-14-12-29(47-4)13-15-31/h5,8-16,21,24,26,28,34H,6-7,17-20,22-23H2,1-4H3/t34-/m0/s1
Affinity DataIC50: 0.110nMAssay Description:Antagonist activity against recombinant human FXR transfected in human HuH-7 cells co-transfected with FRE-luciferase assessed as reduction in CDCA-i...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails PubMed
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM77055(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
Affinity DataIC50: 0.110nMAssay 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...More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM77086(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
Affinity DataIC50: 0.130nMAssay 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...More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM77080(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
Affinity DataIC50: 0.150nMAssay 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...More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM77040(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
Affinity DataIC50: 0.160nMAssay 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...More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM77029(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
Affinity DataIC50: 0.180nMAssay 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...More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50286762(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
Affinity DataIC50: 0.200nMAssay Description:Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity afte...More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM77074(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
Affinity DataIC50: 0.200nMAssay 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...More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM225964(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
Affinity DataIC50: 0.300nMpH: 7.4Assay 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 [...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails PubMed
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM77083(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
Affinity DataIC50: 0.300nMAssay 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...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM77033(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
Affinity DataIC50: 0.350nMAssay 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...More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM77051(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
Affinity DataIC50: 0.360nMAssay 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...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM76996(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
Affinity DataIC50: 0.390nMAssay 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...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM76994(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
Affinity DataIC50: 0.450nMAssay 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...More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50286735(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
Affinity DataIC50: 0.800nMAssay Description:Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment...More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50286764(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
Affinity DataIC50: 1nMAssay Description:Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity afte...More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50236558(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)
Affinity DataIC50: 1nMAssay Description:Antagonist activity at human FXR expressed in COS1 cells assessed as inhibition of CDCA-induced receptor activation after 2 days by luciferase report...More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50336375((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
Affinity DataIC50: 1nMAssay Description:Displacement of radioligand from human FXR by scintillation proximity assayMore data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM77088(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
Affinity DataIC50: 1.20nMAssay 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...More data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50463011(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)
Affinity DataIC50: 1.30nMAssay 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 assayMore data for this Ligand-Target Pair
Ligand InfoKEGGPC cidPC sid
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50553001(CHEMBL4778665)
Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccc(F)cc3)cc2)c2nc3ccccc3n2C2CC2)CC1
Show InChI InChI=1S/C36H38FN5O4/c1-23(2)35(44)39-19-17-24(18-20-39)21-32(34-38-30-5-3-4-6-31(30)41(34)27-9-10-27)42-33(43)22-40(36(42)45)26-11-15-29(16-12-26)46-28-13-7-25(37)8-14-28/h3-8,11-16,23-24,27,32H,9-10,17-22H2,1-2H3/t32-/m0/s1
Affinity DataIC50: 1.80nMAssay Description:Antagonist activity against recombinant human FXR transfected in human HuH-7 cells co-transfected with FRE-luciferase assessed as reduction in CDCA-i...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails PubMed
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50510488(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
Affinity DataIC50: 2.40nMAssay Description:Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50336376((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
Affinity DataIC50: 4nMAssay Description:Displacement of radioligand from human FXR by scintillation proximity assayMore data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50510491(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
Affinity DataIC50: 7nMAssay Description:Antagonist activity at recombinant GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced Fluorecein-SRC2-2 coactivator peptide...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails PubMed
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50510491(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
Affinity DataIC50: 7nMAssay Description:Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50015421(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)
Affinity DataIC50: 7.5nMAssay Description:Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assayMore data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50552997(CHEMBL4797745)
Show SMILES COc1ccc(Oc2ccc(cc2)N2CC(=O)N([C@@H](CC3CCN(CC3)C(=O)C(C)C)c3nc4ccc(F)cc4n3C)C2=O)cc1
Show InChI InChI=1S/C35H38FN5O5/c1-22(2)34(43)39-17-15-23(16-18-39)19-31(33-37-29-14-5-24(36)20-30(29)38(33)3)41-32(42)21-40(35(41)44)25-6-8-27(9-7-25)46-28-12-10-26(45-4)11-13-28/h5-14,20,22-23,31H,15-19,21H2,1-4H3/t31-/m0/s1
Affinity DataIC50: 7.80nMAssay Description:Antagonist activity at recombinant GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced Fluorecein-SRC2-2 coactivator peptide...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails PubMed
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM225944(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
Affinity DataIC50: 7.90nMpH: 7.4Assay 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 [...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50336377((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
Affinity DataIC50: 8nMAssay Description:Displacement of radioligand from human FXR by scintillation proximity assayMore data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50336378((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
Affinity DataIC50: 8nMAssay Description:Displacement of radioligand from human FXR by scintillation proximity assayMore data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM225941(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
Affinity DataIC50: 8.40nMpH: 7.4Assay 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 [...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetBile acid receptor(Homo sapiens (Human))
Universit£ di Perugia

Curated by ChEMBL
LigandPNGBDBM50336379((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
Affinity DataIC50: 8.70nMpH: 7.4Assay 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 [...More data for this Ligand-Target Pair
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