Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50039782 Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Bile acid receptor
(Homo sapiens (Human)) | BDBM21674
((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihyd...)Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O Show InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 2.70E+4 | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Agonist activity at human recombinant FXR expressed in HEK293 cells coexpressing CMX-GAL4N by luciferase reporter gene assay |
Bioorg Med Chem Lett 22: 3962-6 (2012)
Article DOI: 10.1016/j.bmcl.2012.04.099
BindingDB Entry DOI: 10.7270/Q25X29X2 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50384047
(DEOXYCHOLIC ACID | KYBELLA)Show SMILES C[C@H](CCC([O-])=O)[C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2C[C@H](O)CC[C@]12C |r| Show InChI InChI=1S/C25H42O4/c1-15(5-8-22(28)29)18-6-7-19-24(3)11-9-16-13-17(26)10-12-23(16,2)20(24)14-21(27)25(18,19)4/h15-21,26-27H,5-14H2,1-4H3,(H,28,29)/p-1/t15-,16-,17-,18-,19+,20-,21+,23+,24+,25-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 5.00E+4 | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Agonist activity at human recombinant FXR expressed in HEK293 cells coexpressing CMX-GAL4N by luciferase reporter gene assay |
Bioorg Med Chem Lett 22: 3962-6 (2012)
Article DOI: 10.1016/j.bmcl.2012.04.099
BindingDB Entry DOI: 10.7270/Q25X29X2 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50384048
(CHEMBL2032446)Show SMILES CC(C)c1onc(c1COc1ccc(N(C(=O)c2cccc(c2)C(O)=O)c2cccc3ccccc23)c(Cl)c1)-c1c(Cl)cccc1Cl |(8.68,-38.12,;8.37,-39.62,;6.91,-40.11,;9.53,-40.65,;11.03,-40.32,;11.81,-41.65,;10.78,-42.8,;9.38,-42.18,;8.05,-42.96,;6.71,-42.2,;5.38,-42.97,;5.39,-44.51,;4.06,-45.29,;2.72,-44.52,;1.39,-45.29,;.06,-44.53,;.05,-42.99,;-1.27,-45.3,;-1.27,-46.85,;-2.61,-47.62,;-3.94,-46.85,;-3.94,-45.31,;-2.61,-44.54,;-5.28,-44.54,;-5.28,-43,;-6.61,-45.31,;1.4,-46.83,;.07,-47.6,;.08,-49.14,;1.41,-49.91,;2.74,-49.12,;4.07,-49.87,;5.39,-49.1,;5.38,-47.57,;4.05,-46.82,;2.74,-47.59,;2.71,-42.99,;1.37,-42.23,;4.04,-42.21,;11.11,-44.3,;12.57,-44.76,;13.71,-43.72,;12.91,-46.26,;11.76,-47.3,;10.3,-46.83,;9.97,-45.33,;8.5,-44.86,)| Show InChI InChI=1S/C37H27Cl3N2O5/c1-21(2)35-27(34(41-47-35)33-28(38)13-7-14-29(33)39)20-46-25-16-17-32(30(40)19-25)42(31-15-6-9-22-8-3-4-12-26(22)31)36(43)23-10-5-11-24(18-23)37(44)45/h3-19,21H,20H2,1-2H3,(H,44,45) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 410 | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Agonist activity at human recombinant FXR expressed in HEK293 cells coexpressing CMX-GAL4N by luciferase reporter gene assay |
Bioorg Med Chem Lett 22: 3962-6 (2012)
Article DOI: 10.1016/j.bmcl.2012.04.099
BindingDB Entry DOI: 10.7270/Q25X29X2 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50384049
(CHEMBL2032445)Show SMILES CC(C)c1onc(c1COc1ccc(N(Cc2ccccc2)C(=O)c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl |(-5.05,-.93,;-6.23,.05,;-7.68,-.48,;-5.97,1.57,;-7.04,2.68,;-6.32,4.04,;-4.8,3.77,;-4.59,2.25,;-3.23,1.53,;-3.17,-.01,;-1.81,-.73,;-.5,.09,;.86,-.63,;.91,-2.17,;2.28,-2.89,;2.33,-4.43,;3.69,-5.15,;5,-4.33,;6.36,-5.05,;6.42,-6.59,;5.11,-7.41,;3.75,-6.69,;3.62,-2.14,;4.94,-2.93,;3.64,-.6,;2.32,.19,;2.35,1.73,;3.69,2.48,;5.01,1.69,;4.99,.15,;6.36,2.44,;6.38,3.98,;7.68,1.65,;-.39,-2.99,;-.33,-4.53,;-1.75,-2.27,;-3.7,4.84,;-2.22,4.42,;-1.84,2.93,;-1.11,5.5,;-1.49,6.99,;-2.97,7.41,;-4.08,6.34,;-5.56,6.76,)| Show InChI InChI=1S/C34H27Cl3N2O5/c1-20(2)32-25(31(38-44-32)30-26(35)12-7-13-27(30)36)19-43-24-14-15-29(28(37)17-24)39(18-21-8-4-3-5-9-21)33(40)22-10-6-11-23(16-22)34(41)42/h3-17,20H,18-19H2,1-2H3,(H,41,42) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Agonist activity at human recombinant FXR expressed in HEK293 cells coexpressing CMX-GAL4N by luciferase reporter gene assay |
Bioorg Med Chem Lett 22: 3962-6 (2012)
Article DOI: 10.1016/j.bmcl.2012.04.099
BindingDB Entry DOI: 10.7270/Q25X29X2 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50384050
(CHEMBL2017548)Show SMILES CC(C)c1onc(c1COc1ccc(C(=O)N(Cc2ccccc2)c2ccc(cc2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl |(19.95,-42.12,;19.64,-43.63,;18.18,-44.11,;20.8,-44.65,;22.3,-44.32,;23.08,-45.65,;22.05,-46.8,;20.65,-46.18,;19.32,-46.96,;17.98,-46.2,;16.65,-46.98,;15.31,-46.21,;13.98,-46.99,;13.99,-48.52,;12.66,-49.29,;12.67,-50.83,;11.33,-48.53,;11.32,-46.99,;9.98,-46.22,;9.98,-44.68,;8.65,-43.92,;7.31,-44.69,;7.32,-46.24,;8.66,-47,;10,-49.3,;10,-50.85,;8.66,-51.63,;7.33,-50.86,;7.33,-49.31,;8.66,-48.54,;6,-51.62,;4.66,-50.85,;5.99,-53.16,;15.33,-49.29,;15.33,-50.83,;16.66,-48.52,;22.04,-48.33,;23.37,-49.11,;24.7,-48.34,;23.36,-50.64,;22.02,-51.41,;20.69,-50.63,;20.7,-49.09,;19.37,-48.31,)| Show InChI InChI=1S/C34H27Cl3N2O5/c1-20(2)32-26(31(38-44-32)30-27(35)9-6-10-28(30)36)19-43-24-15-16-25(29(37)17-24)33(40)39(18-21-7-4-3-5-8-21)23-13-11-22(12-14-23)34(41)42/h3-17,20H,18-19H2,1-2H3,(H,41,42) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 2.60E+3 | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Agonist activity at human recombinant FXR expressed in HEK293 cells coexpressing CMX-GAL4N by luciferase reporter gene assay |
Bioorg Med Chem Lett 22: 3962-6 (2012)
Article DOI: 10.1016/j.bmcl.2012.04.099
BindingDB Entry DOI: 10.7270/Q25X29X2 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM21716
(3-[(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(propan-...)Show SMILES CC(C)c1onc(c1COc1ccc(C(=O)N(CCc2ccccc2)c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl |(-.47,5.13,;-.79,3.62,;.35,2.59,;-2.25,3.15,;-3.5,4.05,;-4.75,3.15,;-4.27,1.68,;-2.73,1.68,;-1.82,.44,;-.29,.6,;.61,-.65,;1.95,.12,;3.28,-.65,;3.28,-2.19,;4.61,-2.96,;4.61,-4.5,;5.95,-2.19,;5.95,-.65,;7.28,.12,;7.28,1.66,;5.95,2.43,;5.95,3.97,;7.28,4.74,;8.61,3.97,;8.61,2.43,;7.28,-2.96,;7.28,-4.5,;8.61,-5.27,;9.95,-4.5,;9.95,-2.96,;8.61,-2.19,;11.28,-2.19,;12.61,-2.96,;11.28,-.65,;1.95,-2.96,;1.95,-4.5,;.61,-2.19,;-5.18,.44,;-6.65,.88,;-7,2.38,;-7.77,-.17,;-7.42,-1.67,;-5.95,-2.12,;-4.82,-1.06,;-3.35,-1.51,)| Show InChI InChI=1S/C35H29Cl3N2O5/c1-21(2)33-27(32(39-45-33)31-28(36)12-7-13-29(31)37)20-44-25-14-15-26(30(38)19-25)34(41)40(17-16-22-8-4-3-5-9-22)24-11-6-10-23(18-24)35(42)43/h3-15,18-19,21H,16-17,20H2,1-2H3,(H,42,43) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 840 | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Agonist activity at human recombinant FXR expressed in HEK293 cells coexpressing CMX-GAL4N by luciferase reporter gene assay |
Bioorg Med Chem Lett 22: 3962-6 (2012)
Article DOI: 10.1016/j.bmcl.2012.04.099
BindingDB Entry DOI: 10.7270/Q25X29X2 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM21715
(3-[benzyl(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(p...)Show SMILES CC(C)c1onc(c1COc1ccc(C(=O)N(Cc2ccccc2)c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl |(-.47,5.13,;-.79,3.62,;.35,2.59,;-2.25,3.15,;-3.5,4.05,;-4.75,3.15,;-4.27,1.68,;-2.73,1.68,;-1.82,.44,;-.29,.6,;.61,-.65,;1.95,.12,;3.28,-.65,;3.28,-2.19,;4.61,-2.96,;4.61,-4.5,;5.95,-2.19,;5.95,-.65,;7.28,.12,;7.28,1.66,;8.61,2.43,;9.95,1.66,;9.95,.12,;8.61,-.65,;7.28,-2.96,;7.28,-4.5,;8.61,-5.27,;9.95,-4.5,;9.95,-2.96,;8.61,-2.19,;11.28,-2.19,;12.61,-2.96,;11.28,-.65,;1.95,-2.96,;1.95,-4.5,;.61,-2.19,;-5.18,.44,;-6.65,.88,;-7,2.38,;-7.77,-.17,;-7.42,-1.67,;-5.95,-2.12,;-4.82,-1.06,;-3.35,-1.51,)| Show InChI InChI=1S/C34H27Cl3N2O5/c1-20(2)32-26(31(38-44-32)30-27(35)12-7-13-28(30)36)19-43-24-14-15-25(29(37)17-24)33(40)39(18-21-8-4-3-5-9-21)23-11-6-10-22(16-23)34(41)42/h3-17,20H,18-19H2,1-2H3,(H,41,42) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 2.50E+3 | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Agonist activity at human recombinant FXR expressed in HEK293 cells coexpressing CMX-GAL4N by luciferase reporter gene assay |
Bioorg Med Chem Lett 22: 3962-6 (2012)
Article DOI: 10.1016/j.bmcl.2012.04.099
BindingDB Entry DOI: 10.7270/Q25X29X2 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50384052
(CHEMBL2017541)Show SMILES CCCCN(C(=O)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)cc1Cl)c1cccc(c1)C(O)=O |(38.41,-16.09,;37.08,-16.86,;37.09,-18.4,;35.76,-19.18,;35.76,-20.72,;37.1,-21.48,;37.11,-23.02,;38.43,-20.71,;38.42,-19.18,;39.74,-18.4,;41.09,-19.16,;42.42,-18.38,;43.76,-19.15,;45.09,-18.37,;45.23,-16.84,;46.74,-16.51,;47.51,-17.84,;46.49,-18.99,;46.48,-20.52,;47.81,-21.29,;49.14,-20.53,;47.8,-22.83,;46.46,-23.6,;45.13,-22.82,;45.14,-21.28,;43.81,-20.5,;44.08,-15.81,;44.39,-14.31,;42.62,-16.3,;41.1,-20.7,;39.77,-21.48,;39.77,-23.02,;34.43,-21.49,;34.44,-23.04,;33.1,-23.81,;31.77,-23.04,;31.77,-21.5,;33.1,-20.73,;30.44,-20.73,;29.11,-21.5,;30.44,-19.19,)| Show InChI InChI=1S/C31H29Cl3N2O5/c1-4-5-14-36(20-9-6-8-19(15-20)31(38)39)30(37)22-13-12-21(16-26(22)34)40-17-23-28(35-41-29(23)18(2)3)27-24(32)10-7-11-25(27)33/h6-13,15-16,18H,4-5,14,17H2,1-3H3,(H,38,39) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.10E+3 | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Agonist activity at human recombinant FXR expressed in HEK293 cells coexpressing CMX-GAL4N by luciferase reporter gene assay |
Bioorg Med Chem Lett 22: 3962-6 (2012)
Article DOI: 10.1016/j.bmcl.2012.04.099
BindingDB Entry DOI: 10.7270/Q25X29X2 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM21713
(3-[(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(propan-...)Show SMILES CC(C)c1onc(c1COc1ccc(C(=O)N(C)c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl |(-.47,5.13,;-.79,3.62,;.35,2.59,;-2.25,3.15,;-3.5,4.05,;-4.75,3.15,;-4.27,1.68,;-2.73,1.68,;-1.82,.44,;-.29,.6,;.61,-.65,;1.95,.12,;3.28,-.65,;3.28,-2.19,;4.61,-2.96,;4.61,-4.5,;5.95,-2.19,;5.95,-.65,;7.28,-2.96,;7.28,-4.5,;8.61,-5.27,;9.95,-4.5,;9.95,-2.96,;8.61,-2.19,;11.28,-2.19,;12.61,-2.96,;11.28,-.65,;1.95,-2.96,;1.95,-4.5,;.61,-2.19,;-5.18,.44,;-6.65,.88,;-7,2.38,;-7.77,-.17,;-7.42,-1.67,;-5.95,-2.12,;-4.82,-1.06,;-3.35,-1.51,)| Show InChI InChI=1S/C28H23Cl3N2O5/c1-15(2)26-20(25(32-38-26)24-21(29)8-5-9-22(24)30)14-37-18-10-11-19(23(31)13-18)27(34)33(3)17-7-4-6-16(12-17)28(35)36/h4-13,15H,14H2,1-3H3,(H,35,36) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 3.10E+3 | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Agonist activity at human recombinant FXR expressed in HEK293 cells coexpressing CMX-GAL4N by luciferase reporter gene assay |
Bioorg Med Chem Lett 22: 3962-6 (2012)
Article DOI: 10.1016/j.bmcl.2012.04.099
BindingDB Entry DOI: 10.7270/Q25X29X2 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM21712
(3-[(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(propan-...)Show SMILES CC(C)c1onc(c1COc1ccc(C(=O)Nc2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl |(-.47,5.13,;-.79,3.62,;.35,2.59,;-2.25,3.15,;-3.5,4.05,;-4.75,3.15,;-4.27,1.68,;-2.73,1.68,;-1.82,.44,;-.29,.6,;.61,-.65,;1.95,.12,;3.28,-.65,;3.28,-2.19,;4.61,-2.96,;4.61,-4.5,;5.95,-2.19,;7.28,-2.96,;7.28,-4.5,;8.61,-5.27,;9.95,-4.5,;9.95,-2.96,;8.61,-2.19,;11.28,-2.19,;12.61,-2.96,;11.28,-.65,;1.95,-2.96,;1.95,-4.5,;.61,-2.19,;-5.18,.44,;-6.65,.88,;-7,2.38,;-7.77,-.17,;-7.42,-1.67,;-5.95,-2.12,;-4.82,-1.06,;-3.35,-1.51,)| Show InChI InChI=1S/C27H21Cl3N2O5/c1-14(2)25-19(24(32-37-25)23-20(28)7-4-8-21(23)29)13-36-17-9-10-18(22(30)12-17)26(33)31-16-6-3-5-15(11-16)27(34)35/h3-12,14H,13H2,1-2H3,(H,31,33)(H,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 3.00E+3 | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Agonist activity at human recombinant FXR expressed in HEK293 cells coexpressing CMX-GAL4N by luciferase reporter gene assay |
Bioorg Med Chem Lett 22: 3962-6 (2012)
Article DOI: 10.1016/j.bmcl.2012.04.099
BindingDB Entry DOI: 10.7270/Q25X29X2 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM21724
(3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1...)Show SMILES CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl |(-5,9.13,;-4.28,7.76,;-2.74,7.7,;-5.11,6.46,;-6.65,6.36,;-7.03,4.87,;-5.73,4.05,;-4.54,5.03,;-3.21,4.26,;-1.87,5.03,;-.54,4.26,;.79,5.03,;2.13,4.26,;2.13,2.72,;3.46,1.95,;4.79,2.72,;6.13,1.95,;6.13,.41,;7.46,-.36,;8.79,.41,;8.79,1.95,;7.46,2.72,;10.13,2.72,;11.46,1.95,;10.13,4.26,;.79,1.95,;.79,.41,;-.54,2.72,;-5.63,2.51,;-4.28,1.78,;-2.97,2.59,;-4.23,.24,;-5.54,-.57,;-6.9,.16,;-6.94,1.7,;-8.3,2.43,)| Show InChI InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 70 | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Agonist activity at human recombinant FXR expressed in HEK293 cells coexpressing CMX-GAL4N by luciferase reporter gene assay |
Bioorg Med Chem Lett 22: 3962-6 (2012)
Article DOI: 10.1016/j.bmcl.2012.04.099
BindingDB Entry DOI: 10.7270/Q25X29X2 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50384051
(CHEMBL2017542)Show SMILES CC(C)c1onc(c1COc1ccc(C(=O)N(c2cccc(c2)C(O)=O)c2cccc3ccccc23)c(Cl)c1)-c1c(Cl)cccc1Cl |(43.76,-25.58,;43.45,-27.08,;41.99,-27.57,;44.6,-28.11,;46.11,-27.78,;46.88,-29.11,;45.86,-30.26,;44.46,-29.64,;43.13,-30.42,;41.79,-29.65,;40.46,-30.43,;39.11,-29.67,;37.79,-30.45,;37.8,-31.98,;36.47,-32.75,;36.48,-34.29,;35.13,-31.99,;33.8,-32.76,;33.81,-34.31,;32.47,-35.08,;31.14,-34.31,;31.14,-32.77,;32.47,-32,;29.81,-32,;28.48,-32.77,;29.81,-30.46,;35.13,-30.45,;36.46,-29.68,;36.46,-28.14,;35.12,-27.37,;33.79,-28.16,;32.46,-27.41,;31.14,-28.18,;31.16,-29.72,;32.49,-30.47,;33.8,-29.69,;39.14,-32.75,;39.14,-34.29,;40.47,-31.97,;45.85,-31.79,;47.18,-32.56,;48.51,-31.8,;47.17,-34.1,;45.83,-34.87,;44.5,-34.09,;44.51,-32.55,;43.18,-31.77,)| Show InChI InChI=1S/C37H27Cl3N2O5/c1-21(2)35-28(34(41-47-35)33-29(38)13-7-14-30(33)39)20-46-25-16-17-27(31(40)19-25)36(43)42(24-11-5-10-23(18-24)37(44)45)32-15-6-9-22-8-3-4-12-26(22)32/h3-19,21H,20H2,1-2H3,(H,44,45) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 3.00E+3 | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Agonist activity at human recombinant FXR expressed in HEK293 cells coexpressing CMX-GAL4N by luciferase reporter gene assay |
Bioorg Med Chem Lett 22: 3962-6 (2012)
Article DOI: 10.1016/j.bmcl.2012.04.099
BindingDB Entry DOI: 10.7270/Q25X29X2 |
More data for this
Ligand-Target Pair | |
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