BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 58 hits of ph data with Target = 'Bile acid receptor FXR'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bile acid receptor FXR


(Homo sapiens (human))
BDBM28534
PNG
(Azepino[4,5-b]indole, 6e | ethyl 3-[(4-chloropheny...)
Show SMILES CCOC(=O)C1=CN(CC(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H21ClN2O3/c1-3-29-23(28)18-13-26(22(27)15-8-10-16(24)11-9-15)12-14(2)20-17-6-4-5-7-19(17)25-21(18)20/h4-11,13-14,25H,3,12H2,1-2H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 73n/an/a7.022



Exelixis Inc.



Assay Description
The assays were performed using CV-1 African Green Monkey Kidney cells transfected with the vectors harboring human FXR, RXR, and luciferase reporter...


J Med Chem 52: 904-7 (2009)


Article DOI: 10.1021/jm8014124
BindingDB Entry DOI: 10.7270/Q2J38QVJ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM28530
PNG
(Azepino[4,5-b]indole, 6a | propan-2-yl 3-[(4-fluor...)
Show SMILES CC(C)OC(=O)C1=CN(CCc2c1[nH]c1ccccc21)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C23H21FN2O3/c1-14(2)29-23(28)19-13-26(22(27)15-7-9-16(24)10-8-15)12-11-18-17-5-3-4-6-20(17)25-21(18)19/h3-10,13-14,25H,11-12H2,1-2H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 500n/an/a7.022



Exelixis Inc.



Assay Description
The assays were performed using CV-1 African Green Monkey Kidney cells transfected with the vectors harboring human FXR, RXR, and luciferase reporter...


J Med Chem 52: 904-7 (2009)


Article DOI: 10.1021/jm8014124
BindingDB Entry DOI: 10.7270/Q2J38QVJ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM28532
PNG
(Azepino[4,5-b]indole, 6c | butyl 3-[(4-fluoropheny...)
Show SMILES CCCCOC(=O)C1=CN(CCc2c1[nH]c1ccccc21)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C24H23FN2O3/c1-2-3-14-30-24(29)20-15-27(23(28)16-8-10-17(25)11-9-16)13-12-19-18-6-4-5-7-21(18)26-22(19)20/h4-11,15,26H,2-3,12-14H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 1.10E+3n/an/a7.022



Exelixis Inc.



Assay Description
The assays were performed using CV-1 African Green Monkey Kidney cells transfected with the vectors harboring human FXR, RXR, and luciferase reporter...


J Med Chem 52: 904-7 (2009)


Article DOI: 10.1021/jm8014124
BindingDB Entry DOI: 10.7270/Q2J38QVJ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM28531
PNG
(Azepino[4,5-b]indole, 6b | propyl 3-[(4-fluorophen...)
Show SMILES CCCOC(=O)C1=CN(CCc2c1[nH]c1ccccc21)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C23H21FN2O3/c1-2-13-29-23(28)19-14-26(22(27)15-7-9-16(24)10-8-15)12-11-18-17-5-3-4-6-20(17)25-21(18)19/h3-10,14,25H,2,11-13H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 500n/an/a7.022



Exelixis Inc.



Assay Description
The assays were performed using CV-1 African Green Monkey Kidney cells transfected with the vectors harboring human FXR, RXR, and luciferase reporter...


J Med Chem 52: 904-7 (2009)


Article DOI: 10.1021/jm8014124
BindingDB Entry DOI: 10.7270/Q2J38QVJ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM28533
PNG
(Azepino[4,5-b]indole, 6d | ethyl 3-[(4-fluoropheny...)
Show SMILES CCOC(=O)C1=CN(CC(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C23H21FN2O3/c1-3-29-23(28)18-13-26(22(27)15-8-10-16(24)11-9-15)12-14(2)20-17-6-4-5-7-19(17)25-21(18)20/h4-11,13-14,25H,3,12H2,1-2H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 57n/an/a7.022



Exelixis Inc.



Assay Description
The assays were performed using CV-1 African Green Monkey Kidney cells transfected with the vectors harboring human FXR, RXR, and luciferase reporter...


J Med Chem 52: 904-7 (2009)


Article DOI: 10.1021/jm8014124
BindingDB Entry DOI: 10.7270/Q2J38QVJ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM28529
PNG
(Azepino[4,5-b]indole, 1 | ethyl 3-[(4-fluorophenyl...)
Show SMILES CCOC(=O)C1=CN(CCc2c1[nH]c1ccccc21)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C22H19FN2O3/c1-2-28-22(27)18-13-25(21(26)14-7-9-15(23)10-8-14)12-11-17-16-5-3-4-6-19(16)24-20(17)18/h3-10,13,24H,2,11-12H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 600n/an/a7.022



Exelixis Inc.



Assay Description
The assays were performed using CV-1 African Green Monkey Kidney cells transfected with the vectors harboring human FXR, RXR, and luciferase reporter...


J Med Chem 52: 904-7 (2009)


Article DOI: 10.1021/jm8014124
BindingDB Entry DOI: 10.7270/Q2J38QVJ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM28535
PNG
(Azepino[4,5-b]indole, 6f | ethyl 3-[(4-methoxyphen...)
Show SMILES CCOC(=O)C1=CN(CC(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C24H24N2O4/c1-4-30-24(28)19-14-26(23(27)16-9-11-17(29-3)12-10-16)13-15(2)21-18-7-5-6-8-20(18)25-22(19)21/h5-12,14-15,25H,4,13H2,1-3H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 60n/an/a7.022



Exelixis Inc.



Assay Description
The assays were performed using CV-1 African Green Monkey Kidney cells transfected with the vectors harboring human FXR, RXR, and luciferase reporter...


J Med Chem 52: 904-7 (2009)


Article DOI: 10.1021/jm8014124
BindingDB Entry DOI: 10.7270/Q2J38QVJ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM28536
PNG
(Azepino[4,5-b]indole, 6g | ethyl 3-[(3,4-difluorop...)
Show SMILES CCOC(=O)C1=CN(CC(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C23H20F2N2O3/c1-3-30-23(29)16-12-27(22(28)14-8-9-17(24)18(25)10-14)11-13(2)20-15-6-4-5-7-19(15)26-21(16)20/h4-10,12-13,26H,3,11H2,1-2H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 32n/an/a7.022



Exelixis Inc.



Assay Description
The assays were performed using CV-1 African Green Monkey Kidney cells transfected with the vectors harboring human FXR, RXR, and luciferase reporter...


J Med Chem 52: 904-7 (2009)


Article DOI: 10.1021/jm8014124
BindingDB Entry DOI: 10.7270/Q2J38QVJ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM28537
PNG
(Azepino[4,5-b]indole, 6h | ethyl 3-[(4-fluoropheny...)
Show SMILES CCOC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C24H23FN2O3/c1-4-30-23(29)18-13-27(22(28)15-9-11-16(25)12-10-15)14-24(2,3)20-17-7-5-6-8-19(17)26-21(18)20/h5-13,26H,4,14H2,1-3H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 22n/an/a7.022



Exelixis Inc.



Assay Description
The assays were performed using CV-1 African Green Monkey Kidney cells transfected with the vectors harboring human FXR, RXR, and luciferase reporter...


J Med Chem 52: 904-7 (2009)


Article DOI: 10.1021/jm8014124
BindingDB Entry DOI: 10.7270/Q2J38QVJ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM28538
PNG
(Azepino[4,5-b]indole, 6i | FXR_5 | ethyl 3-[(3,4-d...)
Show SMILES CCOC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C24H22F2N2O3/c1-4-31-23(30)16-12-28(22(29)14-9-10-17(25)18(26)11-14)13-24(2,3)20-15-7-5-6-8-19(15)27-21(16)20/h5-12,27H,4,13H2,1-3H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 12n/an/a7.022



Exelixis Inc.



Assay Description
The assays were performed using CV-1 African Green Monkey Kidney cells transfected with the vectors harboring human FXR, RXR, and luciferase reporter...


J Med Chem 52: 904-7 (2009)


Article DOI: 10.1021/jm8014124
BindingDB Entry DOI: 10.7270/Q2J38QVJ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM28539
PNG
(Azepino[4,5-b]indole, 6j | ethyl 3-[(4-chloropheny...)
Show SMILES CCOC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H23ClN2O3/c1-4-30-23(29)18-13-27(22(28)15-9-11-16(25)12-10-15)14-24(2,3)20-17-7-5-6-8-19(17)26-21(18)20/h5-13,26H,4,14H2,1-3H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 25n/an/a7.022



Exelixis Inc.



Assay Description
The assays were performed using CV-1 African Green Monkey Kidney cells transfected with the vectors harboring human FXR, RXR, and luciferase reporter...


J Med Chem 52: 904-7 (2009)


Article DOI: 10.1021/jm8014124
BindingDB Entry DOI: 10.7270/Q2J38QVJ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM28540
PNG
(Azepino[4,5-b]indole, 6k | ethyl 3-[(4-methoxyphen...)
Show SMILES CCOC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C25H26N2O4/c1-5-31-24(29)19-14-27(23(28)16-10-12-17(30-4)13-11-16)15-25(2,3)21-18-8-6-7-9-20(18)26-22(19)21/h6-14,26H,5,15H2,1-4H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 29n/an/a7.022



Exelixis Inc.



Assay Description
The assays were performed using CV-1 African Green Monkey Kidney cells transfected with the vectors harboring human FXR, RXR, and luciferase reporter...


J Med Chem 52: 904-7 (2009)


Article DOI: 10.1021/jm8014124
BindingDB Entry DOI: 10.7270/Q2J38QVJ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM28541
PNG
(Azepino[4,5-b]indole, 6l | propan-2-yl 3-[(4-fluor...)
Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C25H25FN2O3/c1-15(2)31-24(30)19-13-28(23(29)16-9-11-17(26)12-10-16)14-25(3,4)21-18-7-5-6-8-20(18)27-22(19)21/h5-13,15,27H,14H2,1-4H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 8n/an/a7.022



Exelixis Inc.



Assay Description
The assays were performed using CV-1 African Green Monkey Kidney cells transfected with the vectors harboring human FXR, RXR, and luciferase reporter...


J Med Chem 52: 904-7 (2009)


Article DOI: 10.1021/jm8014124
BindingDB Entry DOI: 10.7270/Q2J38QVJ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM28542
PNG
(WAY-362450 | XL335 | propan-2-yl 3-[(3,4-difluorop...)
Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/an/an/a 4n/an/a7.022



Exelixis Inc.



Assay Description
The assays were performed using CV-1 African Green Monkey Kidney cells transfected with the vectors harboring human FXR, RXR, and luciferase reporter...


J Med Chem 52: 904-7 (2009)


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


(Homo sapiens (human))
BDBM30328
PNG
(MFA-3)
Show SMILES COC(=O)C1=CC2=CCC3C4CC[C@H](C(=O)c5ccccc5)[C@@]4(C)CCC3[C@@]2(C)CC1
Show InChI InChI=1S/C28H34O3/c1-27-15-13-19(26(30)31-3)17-20(27)9-10-21-22-11-12-24(28(22,2)16-14-23(21)27)25(29)18-7-5-4-6-8-18/h4-9,17,21-24H,10-16H2,1-3H3/t21?,22?,23?,24-,27+,28+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/an/an/an/a7.04



Merck Research Laboratories



Assay Description
To each well of a 96-well assay plate, assay buffer was added containing purified GST-FXR, Eu-labeled anti-GST antibody (Perkin-Elmer), streptavidin-...


Proc Natl Acad Sci U S A 105: 5337-42 (2008)


Article DOI: 10.1073/pnas.0710981105
BindingDB Entry DOI: 10.7270/Q2QC01VJ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21674
PNG
((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihyd...)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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
GoogleScholar
AffyNet 
Purchase

DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

DrugBank
PDB
Article
PubMed
n/an/an/an/a 8.30E+3n/an/a7.04



Merck Research Laboratories



Assay Description
To each well of a 96-well assay plate, assay buffer was added containing purified GST-FXR, Eu-labeled anti-GST antibody (Perkin-Elmer), streptavidin-...


Proc Natl Acad Sci U S A 105: 5337-42 (2008)


Article DOI: 10.1073/pnas.0710981105
BindingDB Entry DOI: 10.7270/Q2QC01VJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM30327
PNG
(MFA-2)
Show SMILES C[C@]12CCC3C(CC=C4C=C(CC[C@]34C)C(O)=O)C1CC[C@@H]2C(=O)c1ccccc1
Show InChI InChI=1S/C27H32O3/c1-26-14-12-18(25(29)30)16-19(26)8-9-20-21-10-11-23(27(21,2)15-13-22(20)26)24(28)17-6-4-3-5-7-17/h3-8,16,20-23H,9-15H2,1-2H3,(H,29,30)/t20?,21?,22?,23-,26+,27+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 509n/an/a7.04



Merck Research Laboratories



Assay Description
To each well of a 96-well assay plate, assay buffer was added containing purified GST-FXR, Eu-labeled anti-GST antibody (Perkin-Elmer), streptavidin-...


Proc Natl Acad Sci U S A 105: 5337-42 (2008)


Article DOI: 10.1073/pnas.0710981105
BindingDB Entry DOI: 10.7270/Q2QC01VJ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM30326
PNG
(MFA-1)
Show SMILES C[C@]12CCC3C(CC=C4C=C(CC[C@]34C)C(O)=O)C1CC[C@@H]2C(=O)c1ccc(O)cc1
Show InChI InChI=1S/C27H32O4/c1-26-13-11-17(25(30)31)15-18(26)5-8-20-21-9-10-23(27(21,2)14-12-22(20)26)24(29)16-3-6-19(28)7-4-16/h3-7,15,20-23,28H,8-14H2,1-2H3,(H,30,31)/t20?,21?,22?,23-,26+,27+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 16.9n/an/a7.04



Merck Research Laboratories



Assay Description
To each well of a 96-well assay plate, assay buffer was added containing purified GST-FXR, Eu-labeled anti-GST antibody (Perkin-Elmer), streptavidin-...


Proc Natl Acad Sci U S A 105: 5337-42 (2008)


Article DOI: 10.1073/pnas.0710981105
BindingDB Entry DOI: 10.7270/Q2QC01VJ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21722
PNG
(3-[(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(naphtha...)
Show SMILES OC(=O)c1cccc(NC(=O)c2ccc(OCc3c(noc3-c3ccc4ccccc4c3)-c3c(Cl)cccc3Cl)cc2Cl)c1
Show InChI InChI=1S/C34H21Cl3N2O5/c35-27-9-4-10-28(36)30(27)31-26(32(44-39-31)21-12-11-19-5-1-2-6-20(19)15-21)18-43-24-13-14-25(29(37)17-24)33(40)38-23-8-3-7-22(16-23)34(41)42/h1-17H,18H2,(H,38,40)(H,41,42)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 4.00E+3n/an/a7.237



University of Tokyo



Assay Description
Compounds were screened for agonist/antagonist activity on FXR-GAL4 chimeric receptors in transiently transfected HEK-293 cells. The EC50/IC50 values...


Bioorg Med Chem 15: 2587-600 (2007)


Article DOI: 10.1016/j.bmc.2007.01.046
BindingDB Entry DOI: 10.7270/Q21R6NSZ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21678
PNG
((2S,4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-5,9...)
Show SMILES C[C@H](C[C@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](C)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C26H44O4/c1-14(12-15(2)24(29)30)18-6-7-19-22-20(9-11-25(18,19)4)26(5)10-8-17(27)13-21(26)16(3)23(22)28/h14-23,27-28H,6-13H2,1-5H3,(H,29,30)/t14-,15+,16-,17-,18-,19+,20+,21+,22+,23-,25-,26-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 1.16E+4n/an/a7.237



University di Perugia



Assay Description
To evaluate FXR activity of compounds, COS1 (ATCC) cells were transfected with hFXR expression plasmid, mouse retinoid X receptor expression plasmid,...


J Med Chem 50: 4265-8 (2007)


Article DOI: 10.1021/jm070633p
BindingDB Entry DOI: 10.7270/Q2JS9NQ6
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21674
PNG
((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihyd...)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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
GoogleScholar
AffyNet 
Purchase

DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

DrugBank
PDB
Article
PubMed
n/an/an/an/a 2.70E+4n/an/a7.237



University of Tokyo



Assay Description
Compounds were screened for agonist/antagonist activity on FXR-GAL4 chimeric receptors in transiently transfected HEK-293 cells. The EC50/IC50 values...


Bioorg Med Chem 15: 2587-600 (2007)


Article DOI: 10.1016/j.bmc.2007.01.046
BindingDB Entry DOI: 10.7270/Q21R6NSZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21724
PNG
(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
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
GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

MMDB
PDB
Article
PubMed
n/an/an/an/a 70n/an/a7.237



University of Tokyo



Assay Description
Compounds were screened for agonist/antagonist activity on FXR-GAL4 chimeric receptors in transiently transfected HEK-293 cells. The EC50/IC50 values...


Bioorg Med Chem 15: 2587-600 (2007)


Article DOI: 10.1016/j.bmc.2007.01.046
BindingDB Entry DOI: 10.7270/Q21R6NSZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 1.20E+4n/an/a7.237



University of Tokyo



Assay Description
Compounds were screened for agonist/antagonist activity on FXR-GAL4 chimeric receptors in transiently transfected HEK-293 cells. The EC50/IC50 values...


Bioorg Med Chem 15: 2587-600 (2007)


Article DOI: 10.1016/j.bmc.2007.01.046
BindingDB Entry DOI: 10.7270/Q21R6NSZ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21674
PNG
((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihyd...)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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
GoogleScholar
AffyNet 
Purchase

DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

DrugBank
PDB
Article
PubMed
n/an/an/an/a 1.30E+4n/an/a7.237



University di Perugia



Assay Description
To evaluate FXR activity of compounds, COS1 (ATCC) cells were transfected with hFXR expression plasmid, mouse retinoid X receptor expression plasmid,...


J Med Chem 50: 4265-8 (2007)


Article DOI: 10.1021/jm070633p
BindingDB Entry DOI: 10.7270/Q2JS9NQ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21677
PNG
((2R,4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-di...)
Show SMILES C[C@H](C[C@@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C25H42O4/c1-14(11-15(2)23(28)29)18-5-6-19-22-20(8-10-25(18,19)4)24(3)9-7-17(26)12-16(24)13-21(22)27/h14-22,26-27H,5-13H2,1-4H3,(H,28,29)/t14-,15-,16+,17-,18-,19+,20+,21-,22+,24+,25-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 1.05E+4n/an/a7.237



University di Perugia



Assay Description
To evaluate FXR activity of compounds, COS1 (ATCC) cells were transfected with hFXR expression plasmid, mouse retinoid X receptor expression plasmid,...


J Med Chem 50: 4265-8 (2007)


Article DOI: 10.1021/jm070633p
BindingDB Entry DOI: 10.7270/Q2JS9NQ6
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21675
PNG
((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/an/an/a 361n/an/a7.237



University di Perugia



Assay Description
To evaluate FXR activity of compounds, COS1 (ATCC) cells were transfected with hFXR expression plasmid, mouse retinoid X receptor expression plasmid,...


J Med Chem 50: 4265-8 (2007)


Article DOI: 10.1021/jm070633p
BindingDB Entry DOI: 10.7270/Q2JS9NQ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21676
PNG
((2S,4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-di...)
Show SMILES C[C@H](C[C@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C25H42O4/c1-14(11-15(2)23(28)29)18-5-6-19-22-20(8-10-25(18,19)4)24(3)9-7-17(26)12-16(24)13-21(22)27/h14-22,26-27H,5-13H2,1-4H3,(H,28,29)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,25-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>1.00E+5n/an/a7.237



University di Perugia



Assay Description
To evaluate FXR activity of compounds, COS1 (ATCC) cells were transfected with hFXR expression plasmid, mouse retinoid X receptor expression plasmid,...


J Med Chem 50: 4265-8 (2007)


Article DOI: 10.1021/jm070633p
BindingDB Entry DOI: 10.7270/Q2JS9NQ6
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21721
PNG
(3-[(4-{[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-ox...)
Show SMILES CC(C)(C)c1onc(c1COc1ccc(C(=O)Nc2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H23Cl3N2O5/c1-28(2,3)25-19(24(33-38-25)23-20(29)8-5-9-21(23)30)14-37-17-10-11-18(22(31)13-17)26(34)32-16-7-4-6-15(12-16)27(35)36/h4-13H,14H2,1-3H3,(H,32,34)(H,35,36)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 1.30E+3n/an/a7.237



University of Tokyo



Assay Description
Compounds were screened for agonist/antagonist activity on FXR-GAL4 chimeric receptors in transiently transfected HEK-293 cells. The EC50/IC50 values...


Bioorg Med Chem 15: 2587-600 (2007)


Article DOI: 10.1016/j.bmc.2007.01.046
BindingDB Entry DOI: 10.7270/Q21R6NSZ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21720
PNG
(3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(4...)
Show SMILES OC(=O)c1cccc(\C=C\c2ccc(OCc3c(noc3-c3ccc(cc3)-c3ccccc3)-c3c(Cl)cccc3Cl)cc2Cl)c1
Show InChI InChI=1S/C37H24Cl3NO4/c38-31-10-5-11-32(39)34(31)35-30(36(45-41-35)27-16-14-25(15-17-27)24-7-2-1-3-8-24)22-44-29-19-18-26(33(40)21-29)13-12-23-6-4-9-28(20-23)37(42)43/h1-21H,22H2,(H,42,43)/b13-12+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 3.39E+4n/an/a7.237



University of Tokyo



Assay Description
Compounds were screened for agonist/antagonist activity on FXR-GAL4 chimeric receptors in transiently transfected HEK-293 cells. The EC50/IC50 values...


Bioorg Med Chem 15: 2587-600 (2007)


Article DOI: 10.1016/j.bmc.2007.01.046
BindingDB Entry DOI: 10.7270/Q21R6NSZ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21719
PNG
(3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(n...)
Show SMILES OC(=O)c1cccc(\C=C\c2ccc(OCc3c(noc3-c3ccc4ccccc4c3)-c3c(Cl)cccc3Cl)cc2Cl)c1
Show InChI InChI=1S/C35H22Cl3NO4/c36-29-9-4-10-30(37)32(29)33-28(34(43-39-33)25-14-13-22-6-1-2-7-24(22)18-25)20-42-27-16-15-23(31(38)19-27)12-11-21-5-3-8-26(17-21)35(40)41/h1-19H,20H2,(H,40,41)/b12-11+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 2.22E+4n/an/a7.237



University of Tokyo



Assay Description
Compounds were screened for agonist/antagonist activity on FXR-GAL4 chimeric receptors in transiently transfected HEK-293 cells. The EC50/IC50 values...


Bioorg Med Chem 15: 2587-600 (2007)


Article DOI: 10.1016/j.bmc.2007.01.046
BindingDB Entry DOI: 10.7270/Q21R6NSZ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21718
PNG
(3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-ph...)
Show SMILES OC(=O)c1cccc(\C=C\c2ccc(OCc3c(noc3-c3ccccc3)-c3c(Cl)cccc3Cl)cc2Cl)c1
Show InChI InChI=1S/C31H20Cl3NO4/c32-25-10-5-11-26(33)28(25)29-24(30(39-35-29)21-7-2-1-3-8-21)18-38-23-15-14-20(27(34)17-23)13-12-19-6-4-9-22(16-19)31(36)37/h1-17H,18H2,(H,36,37)/b13-12+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 1.58E+4n/an/a7.237



University of Tokyo



Assay Description
Compounds were screened for agonist/antagonist activity on FXR-GAL4 chimeric receptors in transiently transfected HEK-293 cells. The EC50/IC50 values...


Bioorg Med Chem 15: 2587-600 (2007)


Article DOI: 10.1016/j.bmc.2007.01.046
BindingDB Entry DOI: 10.7270/Q21R6NSZ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21717
PNG
(3-[(E)-2-(4-{[5-tert-butyl-3-(2,6-dichlorophenyl)-...)
Show SMILES CC(C)(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C29H24Cl3NO4/c1-29(2,3)27-21(26(33-37-27)25-22(30)8-5-9-23(25)31)16-36-20-13-12-18(24(32)15-20)11-10-17-6-4-7-19(14-17)28(34)35/h4-15H,16H2,1-3H3,(H,34,35)/b11-10+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 1.30E+3n/an/a7.237



University of Tokyo



Assay Description
Compounds were screened for agonist/antagonist activity on FXR-GAL4 chimeric receptors in transiently transfected HEK-293 cells. The EC50/IC50 values...


Bioorg Med Chem 15: 2587-600 (2007)


Article DOI: 10.1016/j.bmc.2007.01.046
BindingDB Entry DOI: 10.7270/Q21R6NSZ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21716
PNG
(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
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
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 840n/an/a7.237



University of Tokyo



Assay Description
Compounds were screened for agonist/antagonist activity on FXR-GAL4 chimeric receptors in transiently transfected HEK-293 cells. The EC50/IC50 values...


Bioorg Med Chem 15: 2587-600 (2007)


Article DOI: 10.1016/j.bmc.2007.01.046
BindingDB Entry DOI: 10.7270/Q21R6NSZ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21715
PNG
(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
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
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 2.50E+3n/an/a7.237



University of Tokyo



Assay Description
Compounds were screened for agonist/antagonist activity on FXR-GAL4 chimeric receptors in transiently transfected HEK-293 cells. The EC50/IC50 values...


Bioorg Med Chem 15: 2587-600 (2007)


Article DOI: 10.1016/j.bmc.2007.01.046
BindingDB Entry DOI: 10.7270/Q21R6NSZ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21714
PNG
(3-[(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(propan-...)
Show SMILES CCCN(C(=O)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)cc1Cl)c1cccc(c1)C(O)=O
Show InChI InChI=1S/C30H27Cl3N2O5/c1-4-13-35(19-8-5-7-18(14-19)30(37)38)29(36)21-12-11-20(15-25(21)33)39-16-22-27(34-40-28(22)17(2)3)26-23(31)9-6-10-24(26)32/h5-12,14-15,17H,4,13,16H2,1-3H3,(H,37,38)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 2.10E+3n/an/a7.237



University of Tokyo



Assay Description
Compounds were screened for agonist/antagonist activity on FXR-GAL4 chimeric receptors in transiently transfected HEK-293 cells. The EC50/IC50 values...


Bioorg Med Chem 15: 2587-600 (2007)


Article DOI: 10.1016/j.bmc.2007.01.046
BindingDB Entry DOI: 10.7270/Q21R6NSZ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21713
PNG
(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
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
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 3.10E+3n/an/a7.237



University of Tokyo



Assay Description
Compounds were screened for agonist/antagonist activity on FXR-GAL4 chimeric receptors in transiently transfected HEK-293 cells. The EC50/IC50 values...


Bioorg Med Chem 15: 2587-600 (2007)


Article DOI: 10.1016/j.bmc.2007.01.046
BindingDB Entry DOI: 10.7270/Q21R6NSZ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21712
PNG
(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
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
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 3.00E+3n/an/a7.237



University of Tokyo



Assay Description
Compounds were screened for agonist/antagonist activity on FXR-GAL4 chimeric receptors in transiently transfected HEK-293 cells. The EC50/IC50 values...


Bioorg Med Chem 15: 2587-600 (2007)


Article DOI: 10.1016/j.bmc.2007.01.046
BindingDB Entry DOI: 10.7270/Q21R6NSZ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21711
PNG
(Isoxazole derivative, 11b | N,N-dibenzyl-3-[(E)-2-...)
Show SMILES CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(=O)N(Cc2ccccc2)Cc2ccccc2)c(Cl)c1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C42H35Cl3N2O3/c1-28(2)41-35(40(46-50-41)39-36(43)17-10-18-37(39)44)27-49-34-22-21-32(38(45)24-34)20-19-29-15-9-16-33(23-29)42(48)47(25-30-11-5-3-6-12-30)26-31-13-7-4-8-14-31/h3-24,28H,25-27H2,1-2H3/b20-19+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 3.51E+4n/an/a7.237



University of Tokyo



Assay Description
Compounds were screened for agonist/antagonist activity on FXR-GAL4 chimeric receptors in transiently transfected HEK-293 cells. The EC50/IC50 values...


Bioorg Med Chem 15: 2587-600 (2007)


Article DOI: 10.1016/j.bmc.2007.01.046
BindingDB Entry DOI: 10.7270/Q21R6NSZ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21710
PNG
(3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(p...)
Show SMILES CCCNC(=O)c1cccc(\C=C\c2ccc(OCc3c(noc3C(C)C)-c3c(Cl)cccc3Cl)cc2Cl)c1
Show InChI InChI=1S/C31H29Cl3N2O3/c1-4-15-35-31(37)22-8-5-7-20(16-22)11-12-21-13-14-23(17-27(21)34)38-18-24-29(36-39-30(24)19(2)3)28-25(32)9-6-10-26(28)33/h5-14,16-17,19H,4,15,18H2,1-3H3,(H,35,37)/b12-11+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 9.00E+3n/an/a7.237



University of Tokyo



Assay Description
Compounds were screened for agonist/antagonist activity on FXR-GAL4 chimeric receptors in transiently transfected HEK-293 cells. The EC50/IC50 values...


Bioorg Med Chem 15: 2587-600 (2007)


Article DOI: 10.1016/j.bmc.2007.01.046
BindingDB Entry DOI: 10.7270/Q21R6NSZ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21679
PNG
((2S,4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-e...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)C[C@H](C)C(O)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C27H46O4/c1-6-18-22-14-17(28)9-11-27(22,5)21-10-12-26(4)19(15(2)13-16(3)25(30)31)7-8-20(26)23(21)24(18)29/h15-24,28-29H,6-14H2,1-5H3,(H,30,31)/t15-,16+,17-,18-,19-,20+,21+,22+,23+,24-,26-,27-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 1.18E+4n/an/a7.237



University di Perugia



Assay Description
To evaluate FXR activity of compounds, COS1 (ATCC) cells were transfected with hFXR expression plasmid, mouse retinoid X receptor expression plasmid,...


J Med Chem 50: 4265-8 (2007)


Article DOI: 10.1021/jm070633p
BindingDB Entry DOI: 10.7270/Q2JS9NQ6
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21723
PNG
(3-[(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(4-pheny...)
Show SMILES OC(=O)c1cccc(NC(=O)c2ccc(OCc3c(noc3-c3ccc(cc3)-c3ccccc3)-c3c(Cl)cccc3Cl)cc2Cl)c1
Show InChI InChI=1S/C36H23Cl3N2O5/c37-29-10-5-11-30(38)32(29)33-28(34(46-41-33)23-14-12-22(13-15-23)21-6-2-1-3-7-21)20-45-26-16-17-27(31(39)19-26)35(42)40-25-9-4-8-24(18-25)36(43)44/h1-19H,20H2,(H,40,42)(H,43,44)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 3.70E+3n/an/a7.237



University of Tokyo



Assay Description
Compounds were screened for agonist/antagonist activity on FXR-GAL4 chimeric receptors in transiently transfected HEK-293 cells. The EC50/IC50 values...


Bioorg Med Chem 15: 2587-600 (2007)


Article DOI: 10.1016/j.bmc.2007.01.046
BindingDB Entry DOI: 10.7270/Q21R6NSZ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM30332
PNG
(Naphthoic acid-based analog, 1e)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2cccc(C(O)=O)c2c1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-13-11-18(12-14-21)20-10-9-19-5-3-6-22(30(34)35)23(19)15-20/h3-15,17H,16H2,1-2H3,(H,34,35)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 2.30E+3n/an/a7.522



GSK



Assay Description
The assay measures ligand-mediated interaction of the SRC-1 peptide with the FXR ligand binding domain, using biotinylated FXR LBD coupled to allophy...


Bioorg Med Chem Lett 18: 4339-43 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.073
BindingDB Entry DOI: 10.7270/Q2KK994P
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM30331
PNG
(Naphthoic acid-based analog, 1d)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2ccc(cc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)4-3-5-26(27)32)16-36-23-12-10-18(11-13-23)20-8-6-19-7-9-21(30(34)35)15-22(19)14-20/h3-15,17H,16H2,1-2H3,(H,34,35)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 420n/an/a7.522



GSK



Assay Description
The assay measures ligand-mediated interaction of the SRC-1 peptide with the FXR ligand binding domain, using biotinylated FXR LBD coupled to allophy...


Bioorg Med Chem Lett 18: 4339-43 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.073
BindingDB Entry DOI: 10.7270/Q2KK994P
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM30330
PNG
(Naphthoic acid-based analog, 1c)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2cc(ccc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)4-3-5-26(27)32)16-36-23-12-10-18(11-13-23)19-6-7-21-15-22(30(34)35)9-8-20(21)14-19/h3-15,17H,16H2,1-2H3,(H,34,35)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 100n/an/a7.522



GSK



Assay Description
The assay measures ligand-mediated interaction of the SRC-1 peptide with the FXR ligand binding domain, using biotinylated FXR LBD coupled to allophy...


Bioorg Med Chem Lett 18: 4339-43 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.073
BindingDB Entry DOI: 10.7270/Q2KK994P
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21724
PNG
(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
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
GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

MMDB
PDB
Article
PubMed
n/an/an/an/a 59n/an/a7.522



GSK



Assay Description
The assay measures ligand-mediated interaction of the SRC-1 peptide with the FXR ligand binding domain, using biotinylated FXR LBD coupled to allophy...


Bioorg Med Chem Lett 18: 4339-43 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.073
BindingDB Entry DOI: 10.7270/Q2KK994P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM30329
PNG
(Naphthoic acid-based analog, 1b)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(cccc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-12-9-18(10-13-21)19-11-14-22-20(15-19)5-3-6-23(22)30(34)35/h3-15,17H,16H2,1-2H3,(H,34,35)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

MMDB
PDB
Article
PubMed
n/an/an/an/a 87n/an/a7.522



GSK



Assay Description
The assay measures ligand-mediated interaction of the SRC-1 peptide with the FXR ligand binding domain, using biotinylated FXR LBD coupled to allophy...


Bioorg Med Chem Lett 18: 4339-43 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.073
BindingDB Entry DOI: 10.7270/Q2KK994P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM30337
PNG
(3-aryl isoxazole analog, 7b)
Show SMILES CC(Cl)c1onc(c1COc1ccc(c(C)c1)-c1ccc2c(cn(C)c2c1)C(O)=O)-c1c(Cl)c[n+]([O-])cc1Cl
Show InChI InChI=1S/C28H22Cl3N3O5/c1-14-8-17(5-7-18(14)16-4-6-19-20(28(35)36)10-33(3)24(19)9-16)38-13-21-26(32-39-27(21)15(2)29)25-22(30)11-34(37)12-23(25)31/h4-12,15H,13H2,1-3H3,(H,35,36)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 45n/a 102n/an/a8.022



Roche R&D Center(China) Ltd



Assay Description
Binding affinity (IC50) was evaluated using scintillation proximity assay with radiolabeled ligand and biotinylated receptor. Because the scintillant...


Bioorg Med Chem Lett 19: 2595-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.008
BindingDB Entry DOI: 10.7270/Q2FT8JCH
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM30336
PNG
(3-aryl isoxazole analog, 7a)
Show SMILES CC(Cl)c1onc(c1COc1ccc(c(C)c1)-c1ccc2c(cn(C)c2c1)C(O)=O)-c1c(Cl)cncc1Cl
Show InChI InChI=1S/C28H22Cl3N3O4/c1-14-8-17(5-7-18(14)16-4-6-19-20(28(35)36)12-34(3)24(19)9-16)37-13-21-26(33-38-27(21)15(2)29)25-22(30)10-32-11-23(25)31/h4-12,15H,13H2,1-3H3,(H,35,36)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 94n/a 900n/an/a8.022



Roche R&D Center(China) Ltd



Assay Description
Binding affinity (IC50) was evaluated using scintillation proximity assay with radiolabeled ligand and biotinylated receptor. Because the scintillant...


Bioorg Med Chem Lett 19: 2595-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.008
BindingDB Entry DOI: 10.7270/Q2FT8JCH
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM30335
PNG
(3-aryl isoxazole analog, 6d | CHEMBL469135)
Show SMILES CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cncc1Cl
Show InChI InChI=1S/C27H21Cl3N2O4/c1-15(2)26-20(25(32-36-26)24-22(29)12-31-13-23(24)30)14-35-19-9-8-17(21(28)11-19)7-6-16-4-3-5-18(10-16)27(33)34/h3-13,15H,14H2,1-2H3,(H,33,34)/b7-6+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 690n/a 9.00E+3n/an/a8.022



Roche R&D Center(China) Ltd



Assay Description
Binding affinity (IC50) was evaluated using scintillation proximity assay with radiolabeled ligand and biotinylated receptor. Because the scintillant...


Bioorg Med Chem Lett 19: 2595-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.008
BindingDB Entry DOI: 10.7270/Q2FT8JCH
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM30334
PNG
(3-aryl isoxazole analog, 6c)
Show SMILES CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1ccc(cc1Cl)S(C)(=O)=O
Show InChI InChI=1S/C29H25Cl2NO6S/c1-17(2)28-24(27(32-38-28)23-12-11-22(15-26(23)31)39(3,35)36)16-37-21-10-9-19(25(30)14-21)8-7-18-5-4-6-20(13-18)29(33)34/h4-15,17H,16H2,1-3H3,(H,33,34)/b8-7+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 170n/a>1.00E+4n/an/a8.022



Roche R&D Center(China) Ltd



Assay Description
Binding affinity (IC50) was evaluated using scintillation proximity assay with radiolabeled ligand and biotinylated receptor. Because the scintillant...


Bioorg Med Chem Lett 19: 2595-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.008
BindingDB Entry DOI: 10.7270/Q2FT8JCH
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 58 total )  |  Next  |  Last  >>
Jump to: