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PubMed code 18621523

Compile data set for download or QSAR
Found 10 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 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)
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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))
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)
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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+
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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))
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+
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n/an/an/an/a 65n/an/an/an/a



GSK



Assay Description
The cell-based assay measures the ligand-mediated luminescense resulting from FXR-induced transcription of a luciferase reporter. FXR and the lucifer...


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))
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)
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n/an/an/an/a 3.30E+3n/an/an/an/a



GSK



Assay Description
The cell-based assay measures the ligand-mediated luminescense resulting from FXR-induced transcription of a luciferase reporter. FXR and the lucifer...


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)
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n/an/an/an/a 45n/an/an/an/a



GSK



Assay Description
The cell-based assay measures the ligand-mediated luminescense resulting from FXR-induced transcription of a luciferase reporter. FXR and the lucifer...


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)
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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))
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)
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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)
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n/an/an/an/a 500n/an/an/an/a



GSK



Assay Description
The cell-based assay measures the ligand-mediated luminescense resulting from FXR-induced transcription of a luciferase reporter. FXR and the lucifer...


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))
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)
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n/an/an/an/a 68n/an/an/an/a



GSK



Assay Description
The cell-based assay measures the ligand-mediated luminescense resulting from FXR-induced transcription of a luciferase reporter. FXR and the lucifer...


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)
* indicates data uncertainty>20%