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PubMed code 20843696

Compile data set for download or QSAR
Found 12 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
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50327102
PNG
(4'-Butoxy-2,6-difluoro-3'-{[2-fluoro-4-(trifluorom...)
Show SMILES CCCCOc1ccc(cc1CNC(=O)c1ccc(cc1F)C(F)(F)F)-c1c(F)ccc(C(O)=O)c1F
Show InChI InChI=1S/C26H21F6NO4/c1-2-3-10-37-21-9-4-14(22-19(27)8-7-18(23(22)29)25(35)36)11-15(21)13-33-24(34)17-6-5-16(12-20(17)28)26(30,31)32/h4-9,11-12H,2-3,10,13H2,1H3,(H,33,34)(H,35,36)
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n/an/an/an/a 5.70n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Partial agonist activity at human recombinant PPARdelta LBD expressed in HEK293 cells cotransfected with Gal4 assessed as beta-galactosidase activity...


Bioorg Med Chem 18: 7164-73 (2010)


Article DOI: 10.1016/j.bmc.2010.08.041
BindingDB Entry DOI: 10.7270/Q2862GN7
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50327103
PNG
(5-(4-Butoxy-3-{[2-fluoro-4-(trifluoromethyl)phenyl...)
Show SMILES CCCCOc1ccc(cc1CNC(=O)c1ccc(cc1F)C(F)(F)F)-c1c(C)ncc(C(O)=O)c1C
Show InChI InChI=1S/C27H26F4N2O4/c1-4-5-10-37-23-9-6-17(24-15(2)21(26(35)36)14-32-16(24)3)11-18(23)13-33-25(34)20-8-7-19(12-22(20)28)27(29,30)31/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,33,34)(H,35,36)
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n/an/an/an/a 4.20E+3n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Partial agonist activity at human recombinant PPARalpha LBD expressed in HEK293 cells cotransfected with Gal4 assessed as beta-galactosidase activity...


Bioorg Med Chem 18: 7164-73 (2010)


Article DOI: 10.1016/j.bmc.2010.08.041
BindingDB Entry DOI: 10.7270/Q2862GN7
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50311794
PNG
(5-(4-butoxy-3-((2-fluoro-4-(trifluoromethyl)benzam...)
Show SMILES CCCCOc1ccc(cc1CNC(=O)c1ccc(cc1F)C(F)(F)F)-c1ccc(nc1)C(O)=O
Show InChI InChI=1S/C25H22F4N2O4/c1-2-3-10-35-22-9-5-15(16-4-8-21(24(33)34)30-13-16)11-17(22)14-31-23(32)19-7-6-18(12-20(19)26)25(27,28)29/h4-9,11-13H,2-3,10,14H2,1H3,(H,31,32)(H,33,34)
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n/an/an/an/a 400n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Partial agonist activity at human recombinant PPARdelta LBD expressed in HEK293 cells cotransfected with Gal4 assessed as beta-galactosidase activity...


Bioorg Med Chem 18: 7164-73 (2010)


Article DOI: 10.1016/j.bmc.2010.08.041
BindingDB Entry DOI: 10.7270/Q2862GN7
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50311793
PNG
(4'-butoxy-3'-((2-fluoro-4-(trifluoromethyl)benzami...)
Show SMILES CCCCOc1ccc(cc1CNC(=O)c1ccc(cc1F)C(F)(F)F)-c1cccc(c1)C(O)=O
Show InChI InChI=1S/C26H23F4NO4/c1-2-3-11-35-23-10-7-17(16-5-4-6-18(12-16)25(33)34)13-19(23)15-31-24(32)21-9-8-20(14-22(21)27)26(28,29)30/h4-10,12-14H,2-3,11,15H2,1H3,(H,31,32)(H,33,34)
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n/an/an/an/a 790n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Partial agonist activity at human recombinant PPARalpha LBD expressed in HEK293 cells cotransfected with Gal4 assessed as beta-galactosidase activity...


Bioorg Med Chem 18: 7164-73 (2010)


Article DOI: 10.1016/j.bmc.2010.08.041
BindingDB Entry DOI: 10.7270/Q2862GN7
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50311793
PNG
(4'-butoxy-3'-((2-fluoro-4-(trifluoromethyl)benzami...)
Show SMILES CCCCOc1ccc(cc1CNC(=O)c1ccc(cc1F)C(F)(F)F)-c1cccc(c1)C(O)=O
Show InChI InChI=1S/C26H23F4NO4/c1-2-3-11-35-23-10-7-17(16-5-4-6-18(12-16)25(33)34)13-19(23)15-31-24(32)21-9-8-20(14-22(21)27)26(28,29)30/h4-10,12-14H,2-3,11,15H2,1H3,(H,31,32)(H,33,34)
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n/an/an/an/a 29n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Partial agonist activity at human recombinant PPARdelta LBD expressed in HEK293 cells cotransfected with Gal4 assessed as beta-galactosidase activity...


Bioorg Med Chem 18: 7164-73 (2010)


Article DOI: 10.1016/j.bmc.2010.08.041
BindingDB Entry DOI: 10.7270/Q2862GN7
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50327101
PNG
(5-(4-Butoxy-3-{[2-fluoro-4-(trifluoromethyl)phenyl...)
Show SMILES CCCCOc1ccc(cc1CNC(=O)c1ccc(cc1F)C(F)(F)F)-c1cncc(c1)C(O)=O
Show InChI InChI=1S/C25H22F4N2O4/c1-2-3-8-35-22-7-4-15(16-10-18(24(33)34)13-30-12-16)9-17(22)14-31-23(32)20-6-5-19(11-21(20)26)25(27,28)29/h4-7,9-13H,2-3,8,14H2,1H3,(H,31,32)(H,33,34)
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n/an/an/an/a 4.00E+3n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Partial agonist activity at human recombinant PPARalpha LBD expressed in HEK293 cells cotransfected with Gal4 assessed as beta-galactosidase activity...


Bioorg Med Chem 18: 7164-73 (2010)


Article DOI: 10.1016/j.bmc.2010.08.041
BindingDB Entry DOI: 10.7270/Q2862GN7
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50311792
PNG
(4'-butoxy-3'-((2-fluoro-4-(trifluoromethyl)benzami...)
Show SMILES CCCCOc1ccc(cc1CNC(=O)c1ccc(cc1F)C(F)(F)F)-c1ccc(cc1C)C(O)=O
Show InChI InChI=1S/C27H25F4NO4/c1-3-4-11-36-24-10-6-17(21-8-5-18(26(34)35)12-16(21)2)13-19(24)15-32-25(33)22-9-7-20(14-23(22)28)27(29,30)31/h5-10,12-14H,3-4,11,15H2,1-2H3,(H,32,33)(H,34,35)
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n/an/an/an/a 11n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Partial agonist activity at human recombinant PPARdelta LBD expressed in HEK293 cells cotransfected with Gal4 assessed as beta-galactosidase activity...


Bioorg Med Chem 18: 7164-73 (2010)


Article DOI: 10.1016/j.bmc.2010.08.041
BindingDB Entry DOI: 10.7270/Q2862GN7
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50311795
PNG
(4'-butoxy-2-fluoro-3'-((2-fluoro-4-(trifluoromethy...)
Show SMILES CCCCOc1ccc(cc1CNC(=O)c1ccc(cc1F)C(F)(F)F)-c1ccc(cc1F)C(O)=O
Show InChI InChI=1S/C26H22F5NO4/c1-2-3-10-36-23-9-5-15(19-7-4-16(25(34)35)12-21(19)27)11-17(23)14-32-24(33)20-8-6-18(13-22(20)28)26(29,30)31/h4-9,11-13H,2-3,10,14H2,1H3,(H,32,33)(H,34,35)
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n/an/an/an/a 53n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Partial agonist activity at human recombinant PPARdelta LBD expressed in HEK293 cells cotransfected with Gal4 assessed as beta-galactosidase activity...


Bioorg Med Chem 18: 7164-73 (2010)


Article DOI: 10.1016/j.bmc.2010.08.041
BindingDB Entry DOI: 10.7270/Q2862GN7
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50311788
PNG
(4'-butoxy-3'-((2-fluoro-4-(trifluoromethyl)benzami...)
Show SMILES CCCCOc1ccc(cc1CNC(=O)c1ccc(cc1F)C(F)(F)F)-c1cccc(C(O)=O)c1C
Show InChI InChI=1S/C27H25F4NO4/c1-3-4-12-36-24-11-8-17(20-6-5-7-21(16(20)2)26(34)35)13-18(24)15-32-25(33)22-10-9-19(14-23(22)28)27(29,30)31/h5-11,13-14H,3-4,12,15H2,1-2H3,(H,32,33)(H,34,35)
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n/an/an/an/a 1.60n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Partial agonist activity at human recombinant PPARdelta LBD expressed in HEK293 cells cotransfected with Gal4 assessed as beta-galactosidase activity...


Bioorg Med Chem 18: 7164-73 (2010)


Article DOI: 10.1016/j.bmc.2010.08.041
BindingDB Entry DOI: 10.7270/Q2862GN7
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50327103
PNG
(5-(4-Butoxy-3-{[2-fluoro-4-(trifluoromethyl)phenyl...)
Show SMILES CCCCOc1ccc(cc1CNC(=O)c1ccc(cc1F)C(F)(F)F)-c1c(C)ncc(C(O)=O)c1C
Show InChI InChI=1S/C27H26F4N2O4/c1-4-5-10-37-23-9-6-17(24-15(2)21(26(35)36)14-32-16(24)3)11-18(23)13-33-25(34)20-8-7-19(12-22(20)28)27(29,30)31/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,33,34)(H,35,36)
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n/an/an/an/a 76n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Partial agonist activity at human recombinant PPARdelta LBD expressed in HEK293 cells cotransfected with Gal4 assessed as beta-galactosidase activity...


Bioorg Med Chem 18: 7164-73 (2010)


Article DOI: 10.1016/j.bmc.2010.08.041
BindingDB Entry DOI: 10.7270/Q2862GN7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50311791
PNG
(4'-butoxy-3'-((2-fluoro-4-(trifluoromethyl)benzami...)
Show SMILES CCCCOc1ccc(cc1CNC(=O)c1ccc(cc1F)C(F)(F)F)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C26H23F4NO4/c1-2-3-12-35-23-11-8-18(16-4-6-17(7-5-16)25(33)34)13-19(23)15-31-24(32)21-10-9-20(14-22(21)27)26(28,29)30/h4-11,13-14H,2-3,12,15H2,1H3,(H,31,32)(H,33,34)
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n/an/an/an/a 170n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Partial agonist activity at human recombinant PPARdelta LBD expressed in HEK293 cells cotransfected with Gal4 assessed as beta-galactosidase activity...


Bioorg Med Chem 18: 7164-73 (2010)


Article DOI: 10.1016/j.bmc.2010.08.041
BindingDB Entry DOI: 10.7270/Q2862GN7
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50327101
PNG
(5-(4-Butoxy-3-{[2-fluoro-4-(trifluoromethyl)phenyl...)
Show SMILES CCCCOc1ccc(cc1CNC(=O)c1ccc(cc1F)C(F)(F)F)-c1cncc(c1)C(O)=O
Show InChI InChI=1S/C25H22F4N2O4/c1-2-3-8-35-22-7-4-15(16-10-18(24(33)34)13-30-12-16)9-17(22)14-31-23(32)20-6-5-19(11-21(20)26)25(27,28)29/h4-7,9-13H,2-3,8,14H2,1H3,(H,31,32)(H,33,34)
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n/an/an/an/a 220n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Partial agonist activity at human recombinant PPARdelta LBD expressed in HEK293 cells cotransfected with Gal4 assessed as beta-galactosidase activity...


Bioorg Med Chem 18: 7164-73 (2010)


Article DOI: 10.1016/j.bmc.2010.08.041
BindingDB Entry DOI: 10.7270/Q2862GN7
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%