BindingDB logo
myBDB logout

PubMed code 19159286

Compile data set for download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
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


(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 |t:6|
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
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

MMDB
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


(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 |t:5|
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
antibodypedia
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


(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 |t:5|
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
antibodypedia
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


(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 |t:6|
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
antibodypedia
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


(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 |t:7|
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
antibodypedia
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


(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 |t:5|
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
antibodypedia
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


(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 |t:6|
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
antibodypedia
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


(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 |t:6|
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
antibodypedia
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


(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 |t:5|
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
antibodypedia
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


(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 |t:5|
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
antibodypedia
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


(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 |t:5|
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
antibodypedia
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


(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 |t:5|
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
antibodypedia
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


(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 |t:5|
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
antibodypedia
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


(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 |t:5|
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
antibodypedia
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
* indicates data uncertainty>20%