Compile Data Set for Download or QSAR

Found 102 hits of Enzyme Inhibition Constant Data   

TargetBile acid receptor(Homo sapiens (Human))
D3R

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))
D3R

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))
D3R

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))
D3R

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
TargetBile acid receptor(Homo sapiens (Human))
D3R

LigandPNGBDBM225933(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
Affinity DataIC50: 8.90nMpH: 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))
D3R

LigandPNGBDBM225966(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
Affinity DataIC50: 9.10nMpH: 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))
D3R

LigandPNGBDBM225925(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
Affinity DataIC50: 9.60nMpH: 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))
D3R

LigandPNGBDBM225931(FXR_20)
Show SMILES Cc1cc(Cl)ccc1OCc1nc2ccc(F)cc2n1[C@@H](C1CCCCC1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C29H35ClFN3O2/c1-19-16-21(30)12-15-26(19)36-18-27-33-24-14-13-22(31)17-25(24)34(27)28(20-8-4-2-5-9-20)29(35)32-23-10-6-3-7-11-23/h12-17,20,23,28H,2-11,18H2,1H3,(H,32,35)/t28-/m0/s1
Affinity DataIC50: 13.5nMpH: 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))
D3R

LigandPNGBDBM225935(FXR_24)
Show SMILES Fc1ccccc1NC(=O)[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C27H23ClF3N3O/c28-18-12-10-17(11-13-18)26-32-23-14-20(30)21(31)15-24(23)34(26)25(16-6-2-1-3-7-16)27(35)33-22-9-5-4-8-19(22)29/h4-5,8-16,25H,1-3,6-7H2,(H,33,35)/t25-/m0/s1
Affinity DataIC50: 20.5nMpH: 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))
D3R

LigandPNGBDBM225938(FXR_28)
Show SMILES OC(=O)c1ccc(OC[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1
Show InChI InChI=1S/C28H24ClF3N2O3/c29-19-9-6-17(7-10-19)27-33-23-13-20(30)21(31)14-24(23)34(27)25(16-4-2-1-3-5-16)15-37-26-11-8-18(28(35)36)12-22(26)32/h6-14,16,25H,1-5,15H2,(H,35,36)/t25-/m1/s1
Affinity DataIC50: 21nMpH: 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))
D3R

LigandPNGBDBM225969(FXR_61)
Show SMILES Cc1cc(ccc1OC[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)cc1)C(O)=O
Show InChI InChI=1S/C29H27ClF2N2O3/c1-17-13-20(29(35)36)9-12-27(17)37-16-26(18-5-3-2-4-6-18)34-25-15-23(32)22(31)14-24(25)33-28(34)19-7-10-21(30)11-8-19/h7-15,18,26H,2-6,16H2,1H3,(H,35,36)/t26-/m1/s1
Affinity DataIC50: 22.5nMpH: 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))
D3R

LigandPNGBDBM225979(FXR_72)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1
Show InChI InChI=1S/C29H25ClF3N3O3/c30-19-10-7-17(8-11-19)27-34-24-14-20(31)21(32)15-25(24)36(27)26(16-5-3-1-2-4-6-16)28(37)35-23-12-9-18(29(38)39)13-22(23)33/h7-16,26H,1-6H2,(H,35,37)(H,38,39)/t26-/m0/s1
Affinity DataIC50: 23.5nMpH: 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))
D3R

LigandPNGBDBM225924(FXR_13)
Show SMILES O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(nc2ccccc12)-c1ccc(cc1)C(=O)c1ccccc1
Show InChI InChI=1S/C34H37N3O2/c38-32(25-14-6-2-7-15-25)26-20-22-27(23-21-26)33-36-29-18-10-11-19-30(29)37(33)31(24-12-4-1-5-13-24)34(39)35-28-16-8-3-9-17-28/h2,6-7,10-11,14-15,18-24,28,31H,1,3-5,8-9,12-13,16-17H2,(H,35,39)/t31-/m0/s1
Affinity DataIC50: 24.4nMpH: 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))
D3R

LigandPNGBDBM225968(FXR_60)
Show SMILES OC(=O)c1ccc(OC[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(Cl)c1
Show InChI InChI=1S/C28H24Cl2F2N2O3/c29-19-9-6-17(7-10-19)27-33-23-13-21(31)22(32)14-24(23)34(27)25(16-4-2-1-3-5-16)15-37-26-11-8-18(28(35)36)12-20(26)30/h6-14,16,25H,1-5,15H2,(H,35,36)/t25-/m1/s1
Affinity DataIC50: 27nMpH: 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))
D3R

LigandPNGBDBM225985(FXR_78)
Show SMILES OC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)S(=O)(=O)c3c(Cl)cccc3Cl)c3cc(Br)ccc23)cc1
Show InChI InChI=1S/C26H21BrCl2N2O5S/c27-18-8-9-22-19(14-18)26(25(34)31(22)15-16-4-6-17(7-5-16)24(32)33)10-12-30(13-11-26)37(35,36)23-20(28)2-1-3-21(23)29/h1-9,14H,10-13,15H2,(H,32,33)
Affinity DataIC50: 28.3nMpH: 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))
D3R

LigandPNGBDBM50336387((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(F)c1
Show InChI InChI=1S/C28H23ClF3N3O3/c29-18-9-6-16(7-10-18)26-33-23-13-19(30)20(31)14-24(23)35(26)25(15-4-2-1-3-5-15)27(36)34-22-11-8-17(28(37)38)12-21(22)32/h6-15,25H,1-5H2,(H,34,36)(H,37,38)/t25-/m0/s1
Affinity DataIC50: 35.7nMpH: 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
TargetBile acid receptor(Homo sapiens (Human))
D3R

LigandPNGBDBM225939(FXR_29)
Show SMILES OC(=O)c1ccc(OC[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C28H25ClF2N2O3/c29-20-10-6-18(7-11-20)27-32-24-14-22(30)23(31)15-25(24)33(27)26(17-4-2-1-3-5-17)16-36-21-12-8-19(9-13-21)28(34)35/h6-15,17,26H,1-5,16H2,(H,34,35)/t26-/m1/s1
Affinity DataIC50: 39nMpH: 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))
D3R

LigandPNGBDBM225943(FXR_33)
Show SMILES CC(C)c1onc(c1COc1ccc(c(C)c1)-c1ccc2c(cn(C)c2c1)C(O)=O)-c1c(Cl)c[n+]([O-])cc1Cl
Show InChI InChI=1S/C29H25Cl2N3O5/c1-15(2)28-22(27(32-39-28)26-23(30)12-34(37)13-24(26)31)14-38-18-6-8-19(16(3)9-18)17-5-7-20-21(29(35)36)11-33(4)25(20)10-17/h5-13,15H,14H2,1-4H3,(H,35,36)
Affinity DataIC50: 45nMpH: 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))
D3R

LigandPNGBDBM225952(FXR_42)
Show SMILES COc1ccc(-c2nc3ccccc3n2[C@@H](C2CCC(F)(F)CC2)C(=O)NC2CCCCC2)c(OC)c1
Show InChI InChI=1S/C29H35F2N3O3/c1-36-21-12-13-22(25(18-21)37-2)27-33-23-10-6-7-11-24(23)34(27)26(19-14-16-29(30,31)17-15-19)28(35)32-20-8-4-3-5-9-20/h6-7,10-13,18-20,26H,3-5,8-9,14-17H2,1-2H3,(H,32,35)/t26-/m0/s1
Affinity DataIC50: 45nMpH: 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))
D3R

LigandPNGBDBM225946(FXR_36)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(cc2)-c2nccs2)cc1
Show InChI InChI=1S/C31H26F2N4O3S/c32-23-16-25-26(17-24(23)33)37(28(36-25)19-6-8-20(9-7-19)30-34-14-15-41-30)27(18-4-2-1-3-5-18)29(38)35-22-12-10-21(11-13-22)31(39)40/h6-18,27H,1-5H2,(H,35,38)(H,39,40)/t27-/m0/s1
Affinity DataIC50: 48.7nMpH: 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))
D3R

LigandPNGBDBM225923(FXR_12)
Show SMILES OC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)S(=O)(=O)c3ccccc3Cl)c3cc(Br)ccc23)cc1
Show InChI InChI=1S/C26H22BrClN2O5S/c27-19-9-10-22-20(15-19)26(25(33)30(22)16-17-5-7-18(8-6-17)24(31)32)11-13-29(14-12-26)36(34,35)23-4-2-1-3-21(23)28/h1-10,15H,11-14,16H2,(H,31,32)
Affinity DataIC50: 58nMpH: 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))
D3R

LigandPNGBDBM225917(FXR_6)
Show SMILES COc1ccc(-c2nc3ccccc3n2[C@@H](C2CCCCC2)C(=O)NC2CCCCC2)c(OC)c1
Show InChI InChI=1S/C29H37N3O3/c1-34-22-17-18-23(26(19-22)35-2)28-31-24-15-9-10-16-25(24)32(28)27(20-11-5-3-6-12-20)29(33)30-21-13-7-4-8-14-21/h9-10,15-21,27H,3-8,11-14H2,1-2H3,(H,30,33)/t27-/m0/s1
Affinity DataIC50: 59.6nMpH: 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))
D3R

LigandPNGBDBM225978(FXR_71)
Show SMILES OC(=O)COc1ccc(OC[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C29H27ClF2N2O4/c30-20-8-6-19(7-9-20)29-33-25-14-23(31)24(32)15-26(25)34(29)27(18-4-2-1-3-5-18)16-37-21-10-12-22(13-11-21)38-17-28(35)36/h6-15,18,27H,1-5,16-17H2,(H,35,36)/t27-/m1/s1
Affinity DataIC50: 61nMpH: 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))
D3R

LigandPNGBDBM225936(FXR_25)
Show SMILES Fc1cc2nc(-c3ccc(Cl)cc3)n([C@@H](C3CCCCC3)C(=O)Nc3ccccc3C#N)c2cc1F
Show InChI InChI=1S/C28H23ClF2N4O/c29-20-12-10-18(11-13-20)27-33-24-14-21(30)22(31)15-25(24)35(27)26(17-6-2-1-3-7-17)28(36)34-23-9-5-4-8-19(23)16-32/h4-5,8-15,17,26H,1-3,6-7H2,(H,34,36)/t26-/m0/s1
Affinity DataIC50: 62nMpH: 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))
D3R

LigandPNGBDBM225942(FXR_32)
Show SMILES CO[C@@H](c1nc2cc(F)c(F)cc2n1[C@@H](C1CCCCC1)C(=O)N[C@H]1CC[C@H](O)CC1)c1ccccc1
Show InChI InChI=1S/C29H35F2N3O3/c1-37-27(19-10-6-3-7-11-19)28-33-24-16-22(30)23(31)17-25(24)34(28)26(18-8-4-2-5-9-18)29(36)32-20-12-14-21(35)15-13-20/h3,6-7,10-11,16-18,20-21,26-27,35H,2,4-5,8-9,12-15H2,1H3,(H,32,36)/t20-,21-,26-,27+/m0/s1
Affinity DataIC50: 67.5nMpH: 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))
D3R

LigandPNGBDBM225940(FXR_30)
Show SMILES COc1ccc(-c2nc3cc(F)ccc3n2[C@@H](C2CCCCC2)C(=O)N[C@H]2CC[C@@H](CC2)C(O)=O)c(OC)n1
Show InChI InChI=1S/C29H35FN4O5/c1-38-24-15-13-21(28(33-24)39-2)26-32-22-16-19(30)10-14-23(22)34(26)25(17-6-4-3-5-7-17)27(35)31-20-11-8-18(9-12-20)29(36)37/h10,13-18,20,25H,3-9,11-12H2,1-2H3,(H,31,35)(H,36,37)/t18-,20-,25-/m0/s1
Affinity DataIC50: 72.5nMpH: 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))
D3R

LigandPNGBDBM225930(FXR_19)
Show SMILES Fc1cc2nc(-c3ccc(Cl)cc3)n([C@@H]([C@@H]3CCCCO3)C(=O)NC3CCCCC3)c2cc1Cl
Show InChI InChI=1S/C26H28Cl2FN3O2/c27-17-11-9-16(10-12-17)25-31-21-15-20(29)19(28)14-22(21)32(25)24(23-8-4-5-13-34-23)26(33)30-18-6-2-1-3-7-18/h9-12,14-15,18,23-24H,1-8,13H2,(H,30,33)/t23-,24-/m0/s1
Affinity DataIC50: 91nMpH: 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))
D3R

LigandPNGBDBM225972(FXR_65)
Show SMILES CC(C)c1onc(c1COc1ccc(c(C)c1)-c1ccc2c(cn(C)c2c1)C(O)=O)-c1c(Cl)cncc1Cl
Show InChI InChI=1S/C29H25Cl2N3O4/c1-15(2)28-22(27(33-38-28)26-23(30)11-32-12-24(26)31)14-37-18-6-8-19(16(3)9-18)17-5-7-20-21(29(35)36)13-34(4)25(20)10-17/h5-13,15H,14H2,1-4H3,(H,35,36)
Affinity DataIC50: 94nMpH: 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))
D3R

LigandPNGBDBM225949(FXR_39)
Show SMILES CCc1ccc(cc1)-c1nc2ccccc2n1[C@@H](C1CCCCC1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C29H37N3O/c1-2-21-17-19-23(20-18-21)28-31-25-15-9-10-16-26(25)32(28)27(22-11-5-3-6-12-22)29(33)30-24-13-7-4-8-14-24/h9-10,15-20,22,24,27H,2-8,11-14H2,1H3,(H,30,33)/t27-/m0/s1
Affinity DataIC50: 114nMpH: 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))
D3R

LigandPNGBDBM225922(FXR_11)
Show SMILES Brc1ccc2N(Cc3ccc(cc3)-c3nnn[nH]3)C(=O)C3(CCN(CC3)S(=O)(=O)c3cccs3)c2c1
Show InChI InChI=1S/C24H21BrN6O3S2/c25-18-7-8-20-19(14-18)24(9-11-30(12-10-24)36(33,34)21-2-1-13-35-21)23(32)31(20)15-16-3-5-17(6-4-16)22-26-28-29-27-22/h1-8,13-14H,9-12,15H2,(H,26,27,28,29)
Affinity DataIC50: 120nMpH: 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))
D3R

LigandPNGBDBM225945(FXR_35)
Show SMILES OS(=O)(=O)O[C@H]1CC[C@@H](CC1)NC(=O)[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C27H30ClF2N3O5S/c28-18-8-6-17(7-9-18)26-32-23-14-21(29)22(30)15-24(23)33(26)25(16-4-2-1-3-5-16)27(34)31-19-10-12-20(13-11-19)38-39(35,36)37/h6-9,14-16,19-20,25H,1-5,10-13H2,(H,31,34)(H,35,36,37)/t19-,20-,25-/m0/s1
Affinity DataIC50: 175nMpH: 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
TargetBile acid receptor(Homo sapiens (Human))
D3R

LigandPNGBDBM225989(FXR_82)
Show SMILES OC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)S(=O)(=O)c3cccc(Cl)c3F)c3cc(Br)ccc23)cc1
Show InChI InChI=1S/C26H21BrClFN2O5S/c27-18-8-9-21-19(14-18)26(25(34)31(21)15-16-4-6-17(7-5-16)24(32)33)10-12-30(13-11-26)37(35,36)22-3-1-2-20(28)23(22)29/h1-9,14H,10-13,15H2,(H,32,33)
Affinity DataIC50: 180nMpH: 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))
D3R

LigandPNGBDBM225918(FXR_7)
Show SMILES O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(nc2ccccc12)-c1ccc(s1)-c1ccccc1
Show InChI InChI=1S/C31H35N3OS/c35-31(32-24-16-8-3-9-17-24)29(23-14-6-2-7-15-23)34-26-19-11-10-18-25(26)33-30(34)28-21-20-27(36-28)22-12-4-1-5-13-22/h1,4-5,10-13,18-21,23-24,29H,2-3,6-9,14-17H2,(H,32,35)/t29-/m0/s1
Affinity DataIC50: 239nMpH: 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))
D3R

LigandPNGBDBM225987(FXR_80)
Show SMILES OC(=O)COc1ccc(CN2C(=O)C3(CCN(CC3)S(=O)(=O)c3ccccc3Cl)c3cc(Br)ccc23)cc1
Show InChI InChI=1S/C27H24BrClN2O6S/c28-19-7-10-23-21(15-19)27(11-13-30(14-12-27)38(35,36)24-4-2-1-3-22(24)29)26(34)31(23)16-18-5-8-20(9-6-18)37-17-25(32)33/h1-10,15H,11-14,16-17H2,(H,32,33)
Affinity DataIC50: 240nMpH: 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))
D3R

LigandPNGBDBM225961(FXR_51)
Show SMILES Cc1ccc(OCc2nc3ccc(F)cc3n2[C@@H](C2CCCCC2)C(=O)NC2CCCCC2)c(C)c1
Show InChI InChI=1S/C30H38FN3O2/c1-20-13-16-27(21(2)17-20)36-19-28-33-25-15-14-23(31)18-26(25)34(28)29(22-9-5-3-6-10-22)30(35)32-24-11-7-4-8-12-24/h13-18,22,24,29H,3-12,19H2,1-2H3,(H,32,35)/t29-/m0/s1
Affinity DataIC50: 250nMpH: 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))
D3R

LigandPNGBDBM225984(FXR_77)
Show SMILES OC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)S(=O)(=O)c3cccc(Cl)c3Cl)c3cc(Br)ccc23)cc1
Show InChI InChI=1S/C26H21BrCl2N2O5S/c27-18-8-9-21-19(14-18)26(25(34)31(21)15-16-4-6-17(7-5-16)24(32)33)10-12-30(13-11-26)37(35,36)22-3-1-2-20(28)23(22)29/h1-9,14H,10-13,15H2,(H,32,33)
Affinity DataIC50: 250nMpH: 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))
D3R

LigandPNGBDBM225992(FXR_85)
Show SMILES Cc1ccccc1S(=O)(=O)N1CCC2(CC1)C(=O)N(Cc1ccc(cc1)C(O)=O)c1ccc(Br)cc21
Show InChI InChI=1S/C27H25BrN2O5S/c1-18-4-2-3-5-24(18)36(34,35)29-14-12-27(13-15-29)22-16-21(28)10-11-23(22)30(26(27)33)17-19-6-8-20(9-7-19)25(31)32/h2-11,16H,12-15,17H2,1H3,(H,31,32)
Affinity DataIC50: 297nMpH: 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))
D3R

LigandPNGBDBM50336388(CHEMBL1668261 | FXR_64 | trans-4-((2S)-2-cyclohexy...)
Show SMILES COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@@H](C2CCCCC2)C(=O)N[C@H]2CC[C@@H](CC2)C(O)=O)c(OC)n1
Show InChI InChI=1S/C29H34F2N4O5/c1-39-24-13-12-19(28(34-24)40-2)26-33-22-14-20(30)21(31)15-23(22)35(26)25(16-6-4-3-5-7-16)27(36)32-18-10-8-17(9-11-18)29(37)38/h12-18,25H,3-11H2,1-2H3,(H,32,36)(H,37,38)/t17-,18-,25-/m0/s1
Affinity DataIC50: 315nMpH: 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
In DepthDetails PubMed
TargetBile acid receptor(Homo sapiens (Human))
D3R

LigandPNGBDBM50336386((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)cc1
Show InChI InChI=1S/C28H24ClF2N3O3/c29-19-10-6-17(7-11-19)26-33-23-14-21(30)22(31)15-24(23)34(26)25(16-4-2-1-3-5-16)27(35)32-20-12-8-18(9-13-20)28(36)37/h6-16,25H,1-5H2,(H,32,35)(H,36,37)/t25-/m0/s1
Affinity DataIC50: 315nMpH: 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
TargetBile acid receptor(Homo sapiens (Human))
D3R

LigandPNGBDBM225990(FXR_83)
Show SMILES OC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)S(=O)(=O)c3cc(Cl)ccc3Cl)c3cc(Br)ccc23)cc1
Show InChI InChI=1S/C26H21BrCl2N2O5S/c27-18-5-8-22-20(13-18)26(25(34)31(22)15-16-1-3-17(4-2-16)24(32)33)9-11-30(12-10-26)37(35,36)23-14-19(28)6-7-21(23)29/h1-8,13-14H,9-12,15H2,(H,32,33)
Affinity DataIC50: 330nMpH: 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))
D3R

LigandPNGBDBM225970(FXR_62)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)nc2)c(Cl)c1
Show InChI InChI=1S/C27H22Cl2F2N4O3/c28-17-10-15(27(37)38)6-8-20(17)34-26(36)24(14-4-2-1-3-5-14)35-22-12-19(31)18(30)11-21(22)33-25(35)16-7-9-23(29)32-13-16/h6-14,24H,1-5H2,(H,34,36)(H,37,38)/t24-/m0/s1
Affinity DataIC50: 335nMpH: 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))
D3R

LigandPNGBDBM225962(FXR_52)
Show SMILES Fc1ccc2nc(COc3ccc(Cl)cc3Cl)n([C@@H](C3CCCCC3)C(=O)NC3CCCCC3)c2c1
Show InChI InChI=1S/C28H32Cl2FN3O2/c29-19-11-14-25(22(30)15-19)36-17-26-33-23-13-12-20(31)16-24(23)34(26)27(18-7-3-1-4-8-18)28(35)32-21-9-5-2-6-10-21/h11-16,18,21,27H,1-10,17H2,(H,32,35)/t27-/m0/s1
Affinity DataIC50: 340nMpH: 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))
D3R

LigandPNGBDBM225999(FXR_92)
Show SMILES O=C(NC1CCCC1)n1c2CN(CCc2cc1-c1ccccc1)S(=O)(=O)c1cccs1
Show InChI InChI=1S/C23H25N3O3S2/c27-23(24-19-9-4-5-10-19)26-20(17-7-2-1-3-8-17)15-18-12-13-25(16-21(18)26)31(28,29)22-11-6-14-30-22/h1-3,6-8,11,14-15,19H,4-5,9-10,12-13,16H2,(H,24,27)
Affinity DataIC50: 505nMpH: 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))
D3R

LigandPNGBDBM225995(FXR_88)
Show SMILES OC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)S(=O)(=O)c3ccccc3C(F)(F)F)c3cc(Br)ccc23)cc1
Show InChI InChI=1S/C27H22BrF3N2O5S/c28-19-9-10-22-21(15-19)26(25(36)33(22)16-17-5-7-18(8-6-17)24(34)35)11-13-32(14-12-26)39(37,38)23-4-2-1-3-20(23)27(29,30)31/h1-10,15H,11-14,16H2,(H,34,35)
Affinity DataIC50: 540nMpH: 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))
D3R

LigandPNGBDBM225934(FXR_23)
Show SMILES CC(C)c1onc(c1C(=O)N[C@H](C)c1ccc2ccccc2c1)-c1ccccc1Cl
Show InChI InChI=1S/C25H23ClN2O2/c1-15(2)24-22(23(28-30-24)20-10-6-7-11-21(20)26)25(29)27-16(3)18-13-12-17-8-4-5-9-19(17)14-18/h4-16H,1-3H3,(H,27,29)/t16-/m1/s1
Affinity DataIC50: 570nMpH: 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))
D3R

LigandPNGBDBM225967(FXR_59)
Show SMILES CC(=O)Nc1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C29H27ClF2N4O2/c1-17(37)33-21-11-13-22(14-12-21)34-29(38)27(18-5-3-2-4-6-18)36-26-16-24(32)23(31)15-25(26)35-28(36)19-7-9-20(30)10-8-19/h7-16,18,27H,2-6H2,1H3,(H,33,37)(H,34,38)/t27-/m0/s1
Affinity DataIC50: 590nMpH: 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))
D3R

LigandPNGBDBM225981(FXR_74)
Show SMILES OC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)S(=O)(=O)c3ccccc3Br)c3cc(Br)ccc23)cc1
Show InChI InChI=1S/C26H22Br2N2O5S/c27-19-9-10-22-20(15-19)26(25(33)30(22)16-17-5-7-18(8-6-17)24(31)32)11-13-29(14-12-26)36(34,35)23-4-2-1-3-21(23)28/h1-10,15H,11-14,16H2,(H,31,32)
Affinity DataIC50: 655nMpH: 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))
D3R

LigandPNGBDBM225996(FXR_89)
Show SMILES OC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)S(=O)(=O)c3ccc(Cl)cc3)c3cc(Br)ccc23)cc1
Show InChI InChI=1S/C26H22BrClN2O5S/c27-19-5-10-23-22(15-19)26(25(33)30(23)16-17-1-3-18(4-2-17)24(31)32)11-13-29(14-12-26)36(34,35)21-8-6-20(28)7-9-21/h1-10,15H,11-14,16H2,(H,31,32)
Affinity DataIC50: 735nMpH: 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))
D3R

LigandPNGBDBM225932(FXR_21)
Show SMILES Fc1cc2nc(-c3ccc(Cl)cc3)n([C@@H](C3CCCCC3)C(=O)Nc3ccccc3)c2cc1F
Show InChI InChI=1S/C27H24ClF2N3O/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/h2,5-6,9-17,25H,1,3-4,7-8H2,(H,31,34)/t25-/m0/s1
Affinity DataIC50: 760nMpH: 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))
D3R

LigandPNGBDBM225928(FXR_17)
Show SMILES CCOC(=O)c1ccc(NC(=O)c2c3CN(CCc3nn2-c2ccccc2)S(=O)(=O)c2cccs2)cc1
Show InChI InChI=1S/C26H24N4O5S2/c1-2-35-26(32)18-10-12-19(13-11-18)27-25(31)24-21-17-29(37(33,34)23-9-6-16-36-23)15-14-22(21)28-30(24)20-7-4-3-5-8-20/h3-13,16H,2,14-15,17H2,1H3,(H,27,31)
Affinity DataIC50: 785nMpH: 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
Displayed 1 to 50 (of 102 total ) | Next | Last >>* indicates data uncertainty>20%