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PubMed code 23137448

Compile data set for download or QSAR
Found 16 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 alpha


(Homo sapiens (Human))
BDBM50392674
PNG
(CHEMBL2153834)
Show SMILES CCCC(Sc1nc2ccc(OCC)cc2s1)C(=O)NS(C)(=O)=O
Show InChI InChI=1S/C15H20N2O4S3/c1-4-6-12(14(18)17-24(3,19)20)22-15-16-11-8-7-10(21-5-2)9-13(11)23-15/h7-9,12H,4-6H2,1-3H3,(H,17,18)
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n/an/a 480n/an/an/an/an/an/a



Universit£ G. d'Annunzio

Curated by ChEMBL


Assay Description
Binding affinity to PPARalpha LBD after 2 hrs by TR-FRET analysis


Eur J Med Chem 58: 317-22 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.019
BindingDB Entry DOI: 10.7270/Q2CR5VG4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50392675
PNG
(CHEMBL2153835)
Show SMILES CCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(C)(=O)=O
Show InChI InChI=1S/C13H15ClN2O3S3/c1-3-4-11(12(17)16-22(2,18)19)21-13-15-9-7-8(14)5-6-10(9)20-13/h5-7,11H,3-4H2,1-2H3,(H,16,17)
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n/an/a 600n/an/an/an/an/an/a



Universit£ G. d'Annunzio

Curated by ChEMBL


Assay Description
Antagonist activity at PPARalpha expressed in HEK293 cells co-expressing GAL4 assessed as inhibition of GW7647-induced transactivation activity after...


Eur J Med Chem 58: 317-22 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.019
BindingDB Entry DOI: 10.7270/Q2CR5VG4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50392677
PNG
(CHEMBL2153837)
Show SMILES CCCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(C)(=O)=O
Show InChI InChI=1S/C14H17ClN2O3S3/c1-3-4-5-12(13(18)17-23(2,19)20)22-14-16-10-8-9(15)6-7-11(10)21-14/h6-8,12H,3-5H2,1-2H3,(H,17,18)
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n/an/a 600n/an/an/an/an/an/a



Universit£ G. d'Annunzio

Curated by ChEMBL


Assay Description
Binding affinity to PPARalpha LBD after 2 hrs by TR-FRET analysis


Eur J Med Chem 58: 317-22 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.019
BindingDB Entry DOI: 10.7270/Q2CR5VG4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50392677
PNG
(CHEMBL2153837)
Show SMILES CCCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(C)(=O)=O
Show InChI InChI=1S/C14H17ClN2O3S3/c1-3-4-5-12(13(18)17-23(2,19)20)22-14-16-10-8-9(15)6-7-11(10)21-14/h6-8,12H,3-5H2,1-2H3,(H,17,18)
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n/an/a 800n/an/an/an/an/an/a



Universit£ G. d'Annunzio

Curated by ChEMBL


Assay Description
Antagonist activity at PPARalpha expressed in HEK293 cells co-expressing GAL4 assessed as inhibition of GW7647-induced transactivation activity after...


Eur J Med Chem 58: 317-22 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.019
BindingDB Entry DOI: 10.7270/Q2CR5VG4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50392675
PNG
(CHEMBL2153835)
Show SMILES CCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(C)(=O)=O
Show InChI InChI=1S/C13H15ClN2O3S3/c1-3-4-11(12(17)16-22(2,18)19)21-13-15-9-7-8(14)5-6-10(9)20-13/h5-7,11H,3-4H2,1-2H3,(H,16,17)
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n/an/a 890n/an/an/an/an/an/a



Universit£ G. d'Annunzio

Curated by ChEMBL


Assay Description
Binding affinity to PPARalpha LBD after 2 hrs by TR-FRET analysis


Eur J Med Chem 58: 317-22 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.019
BindingDB Entry DOI: 10.7270/Q2CR5VG4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50392679
PNG
(CHEMBL2153839)
Show SMILES CS(=O)(=O)NC(=O)C(Sc1nc2cc(Cl)ccc2s1)c1ccccc1
Show InChI InChI=1S/C16H13ClN2O3S3/c1-25(21,22)19-15(20)14(10-5-3-2-4-6-10)24-16-18-12-9-11(17)7-8-13(12)23-16/h2-9,14H,1H3,(H,19,20)
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n/an/a 900n/an/an/an/an/an/a



Universit£ G. d'Annunzio

Curated by ChEMBL


Assay Description
Antagonist activity at PPARalpha expressed in HEK293 cells co-expressing GAL4 assessed as inhibition of GW7647-induced transactivation activity after...


Eur J Med Chem 58: 317-22 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.019
BindingDB Entry DOI: 10.7270/Q2CR5VG4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50392679
PNG
(CHEMBL2153839)
Show SMILES CS(=O)(=O)NC(=O)C(Sc1nc2cc(Cl)ccc2s1)c1ccccc1
Show InChI InChI=1S/C16H13ClN2O3S3/c1-25(21,22)19-15(20)14(10-5-3-2-4-6-10)24-16-18-12-9-11(17)7-8-13(12)23-16/h2-9,14H,1H3,(H,19,20)
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n/an/a 950n/an/an/an/an/an/a



Universit£ G. d'Annunzio

Curated by ChEMBL


Assay Description
Binding affinity to PPARalpha LBD after 2 hrs by TR-FRET analysis


Eur J Med Chem 58: 317-22 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.019
BindingDB Entry DOI: 10.7270/Q2CR5VG4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50392678
PNG
(CHEMBL2153838)
Show SMILES CCCCCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(C)(=O)=O
Show InChI InChI=1S/C16H21ClN2O3S3/c1-3-4-5-6-7-14(15(20)19-25(2,21)22)24-16-18-12-10-11(17)8-9-13(12)23-16/h8-10,14H,3-7H2,1-2H3,(H,19,20)
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n/an/a 5.10E+3n/an/an/an/an/an/a



Universit£ G. d'Annunzio

Curated by ChEMBL


Assay Description
Antagonist activity at PPARalpha expressed in HEK293 cells co-expressing GAL4 assessed as inhibition of GW7647-induced transactivation activity after...


Eur J Med Chem 58: 317-22 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.019
BindingDB Entry DOI: 10.7270/Q2CR5VG4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50392674
PNG
(CHEMBL2153834)
Show SMILES CCCC(Sc1nc2ccc(OCC)cc2s1)C(=O)NS(C)(=O)=O
Show InChI InChI=1S/C15H20N2O4S3/c1-4-6-12(14(18)17-24(3,19)20)22-15-16-11-8-7-10(21-5-2)9-13(11)23-15/h7-9,12H,4-6H2,1-3H3,(H,17,18)
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n/an/a 8.87E+3n/an/an/an/an/an/a



Universit£ G. d'Annunzio

Curated by ChEMBL


Assay Description
Antagonist activity at PPARalpha expressed in HEK293 cells co-expressing GAL4 assessed as inhibition of GW7647-induced transactivation activity after...


Eur J Med Chem 58: 317-22 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.019
BindingDB Entry DOI: 10.7270/Q2CR5VG4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50392676
PNG
(CHEMBL2153836)
Show SMILES CC(C)C(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(C)(=O)=O
Show InChI InChI=1S/C13H15ClN2O3S3/c1-7(2)11(12(17)16-22(3,18)19)21-13-15-9-6-8(14)4-5-10(9)20-13/h4-7,11H,1-3H3,(H,16,17)
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n/an/a 4.65E+4n/an/an/an/an/an/a



Universit£ G. d'Annunzio

Curated by ChEMBL


Assay Description
Antagonist activity at PPARalpha expressed in HEK293 cells co-expressing GAL4 assessed as inhibition of GW7647-induced transactivation activity after...


Eur J Med Chem 58: 317-22 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.019
BindingDB Entry DOI: 10.7270/Q2CR5VG4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50392680
PNG
(CHEMBL2153842)
Show SMILES CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)NS(C)(=O)=O
Show InChI InChI=1S/C20H23ClN2O5S/c1-20(2,19(25)23-29(3,26)27)28-17-10-4-14(5-11-17)12-13-22-18(24)15-6-8-16(21)9-7-15/h4-11H,12-13H2,1-3H3,(H,22,24)(H,23,25)
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n/an/a 6.85E+4n/an/an/an/an/an/a



Universit£ G. d'Annunzio

Curated by ChEMBL


Assay Description
Antagonist activity at PPARalpha expressed in HEK293 cells co-expressing GAL4 assessed as inhibition of GW7647-induced transactivation activity after...


Eur J Med Chem 58: 317-22 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.019
BindingDB Entry DOI: 10.7270/Q2CR5VG4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50392672
PNG
(CHEMBL2153840)
Show SMILES CC(C)(Oc1ccc(Cl)cc1)C(=O)NS(C)(=O)=O
Show InChI InChI=1S/C11H14ClNO4S/c1-11(2,10(14)13-18(3,15)16)17-9-6-4-8(12)5-7-9/h4-7H,1-3H3,(H,13,14)
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n/an/an/an/a 1.07E+4n/an/an/an/a



Universit£ G. d'Annunzio

Curated by ChEMBL


Assay Description
Transactivation of PPARalpha expressed in HEK293A cells co-expressing GAL4 after 16 to 18 hrs by luciferase reporter gene assay


Eur J Med Chem 58: 317-22 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.019
BindingDB Entry DOI: 10.7270/Q2CR5VG4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50099491
PNG
(2-(4-(2-(3-cyclohexyl-1-(4-cyclohexylbutyl)ureido)...)
Show SMILES CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(O)=O
Show InChI InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)
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n/an/an/an/a 200n/an/an/an/a



Universit£ G. d'Annunzio

Curated by ChEMBL


Assay Description
Transactivation of PPARalpha expressed in HEK293A cells co-expressing GAL4 after 16 to 18 hrs by luciferase reporter gene assay


Eur J Med Chem 58: 317-22 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.019
BindingDB Entry DOI: 10.7270/Q2CR5VG4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM28699
PNG
(2-(4-chlorophenoxy)-2-methylpropanoic acid | CHEMB...)
Show SMILES CC(C)(Oc1ccc(Cl)cc1)C(O)=O
Show InChI InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
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n/an/an/an/a 5.50E+4n/an/an/an/a



Universit£ G. d'Annunzio

Curated by ChEMBL


Assay Description
Transactivation of PPARalpha expressed in HEK293A cells co-expressing GAL4 after 16 to 18 hrs by luciferase reporter gene assay


Eur J Med Chem 58: 317-22 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.019
BindingDB Entry DOI: 10.7270/Q2CR5VG4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50392671
PNG
(CHEMBL2153833)
Show SMILES CCOc1ccc2nc(SC(C)C(=O)NS(C)(=O)=O)sc2c1
Show InChI InChI=1S/C13H16N2O4S3/c1-4-19-9-5-6-10-11(7-9)21-13(14-10)20-8(2)12(16)15-22(3,17)18/h5-8H,4H2,1-3H3,(H,15,16)
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n/an/an/an/a 1.59E+3n/an/an/an/a



Universit£ G. d'Annunzio

Curated by ChEMBL


Assay Description
Transactivation of PPARalpha expressed in HEK293A cells co-expressing GAL4 after 16 to 18 hrs by luciferase reporter gene assay


Eur J Med Chem 58: 317-22 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.019
BindingDB Entry DOI: 10.7270/Q2CR5VG4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50392673
PNG
(CHEMBL2153843)
Show SMILES Cc1ccc(C)c(OCCCC(C)(C)C(=O)NS(C)(=O)=O)c1
Show InChI InChI=1S/C16H25NO4S/c1-12-7-8-13(2)14(11-12)21-10-6-9-16(3,4)15(18)17-22(5,19)20/h7-8,11H,6,9-10H2,1-5H3,(H,17,18)
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n/an/an/an/a 7.10E+3n/an/an/an/a



Universit£ G. d'Annunzio

Curated by ChEMBL


Assay Description
Transactivation of PPARalpha expressed in HEK293A cells co-expressing GAL4 after 16 to 18 hrs by luciferase reporter gene assay


Eur J Med Chem 58: 317-22 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.019
BindingDB Entry DOI: 10.7270/Q2CR5VG4
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%