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PubMed code 21742490

Compile data set for download or QSAR
Found 8 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))
BDBM50349448
PNG
(CHEMBL1808556)
Show SMILES Clc1ccc2sc(SC(C(=O)NS(=O)(=O)c3ccccc3)c3ccccc3)nc2c1
Show InChI InChI=1S/C21H15ClN2O3S3/c22-15-11-12-18-17(13-15)23-21(28-18)29-19(14-7-3-1-4-8-14)20(25)24-30(26,27)16-9-5-2-6-10-16/h1-13,19H,(H,24,25)
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n/an/a 6.50E+3n/an/an/an/an/an/a



Universit£ degli Studi G. d'Annunzio

Curated by ChEMBL


Assay Description
Antagonist activity at PPARalpha ligand binding domain expressed in HEK293 cells co-expressing GAL4 assessed as inhibition of GW7647-induced transact...


Bioorg Med Chem Lett 21: 4869-72 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.028
BindingDB Entry DOI: 10.7270/Q2DN45F9
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50349447
PNG
(CHEMBL1808554)
Show SMILES CCCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C19H19ClN2O3S3/c1-2-3-9-17(18(23)22-28(24,25)14-7-5-4-6-8-14)27-19-21-15-12-13(20)10-11-16(15)26-19/h4-8,10-12,17H,2-3,9H2,1H3,(H,22,23)
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n/an/a 1.99E+4n/an/an/an/an/an/a



Universit£ degli Studi G. d'Annunzio

Curated by ChEMBL


Assay Description
Antagonist activity at PPARalpha ligand binding domain expressed in HEK293 cells co-expressing GAL4 assessed as inhibition of GW7647-induced transact...


Bioorg Med Chem Lett 21: 4869-72 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.028
BindingDB Entry DOI: 10.7270/Q2DN45F9
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50349445
PNG
(CHEMBL1808552)
Show SMILES CCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C18H17ClN2O3S3/c1-2-6-16(17(22)21-27(23,24)13-7-4-3-5-8-13)26-18-20-14-11-12(19)9-10-15(14)25-18/h3-5,7-11,16H,2,6H2,1H3,(H,21,22)
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n/an/a 2.22E+4n/an/an/an/an/an/a



Universit£ degli Studi G. d'Annunzio

Curated by ChEMBL


Assay Description
Antagonist activity at PPARalpha ligand binding domain expressed in HEK293 cells co-expressing GAL4 assessed as inhibition of GW7647-induced transact...


Bioorg Med Chem Lett 21: 4869-72 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.028
BindingDB Entry DOI: 10.7270/Q2DN45F9
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50349446
PNG
(CHEMBL1808553)
Show SMILES CC(C)C(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C18H17ClN2O3S3/c1-11(2)16(17(22)21-27(23,24)13-6-4-3-5-7-13)26-18-20-14-10-12(19)8-9-15(14)25-18/h3-11,16H,1-2H3,(H,21,22)
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n/an/a 2.79E+4n/an/an/an/an/an/a



Universit£ degli Studi G. d'Annunzio

Curated by ChEMBL


Assay Description
Antagonist activity at PPARalpha ligand binding domain expressed in HEK293 cells co-expressing GAL4 assessed as inhibition of GW7647-induced transact...


Bioorg Med Chem Lett 21: 4869-72 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.028
BindingDB Entry DOI: 10.7270/Q2DN45F9
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50349444
PNG
(CHEMBL1808551)
Show SMILES CCCC(Sc1nc2ccc(OCC)cc2s1)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C20H22N2O4S3/c1-3-8-17(19(23)22-29(24,25)15-9-6-5-7-10-15)27-20-21-16-12-11-14(26-4-2)13-18(16)28-20/h5-7,9-13,17H,3-4,8H2,1-2H3,(H,22,23)
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n/an/a 3.10E+4n/an/an/an/an/an/a



Universit£ degli Studi G. d'Annunzio

Curated by ChEMBL


Assay Description
Antagonist activity at PPARalpha ligand binding domain expressed in HEK293 cells co-expressing GAL4 assessed as inhibition of GW7647-induced transact...


Bioorg Med Chem Lett 21: 4869-72 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.028
BindingDB Entry DOI: 10.7270/Q2DN45F9
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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Article
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n/an/an/an/a 200n/an/an/an/a



Universit£ degli Studi G. d'Annunzio

Curated by ChEMBL


Assay Description
Agonist activity at PPARalpha ligand binding domain expressed in HEK293 cells co-expressing GAL4 after 18 hrs by dual-luciferase activity based trans...


Bioorg Med Chem Lett 21: 4869-72 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.028
BindingDB Entry DOI: 10.7270/Q2DN45F9
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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Article
PubMed
n/an/an/an/a 5.50E+4n/an/an/an/a



Universit£ degli Studi G. d'Annunzio

Curated by ChEMBL


Assay Description
Agonist activity at PPARalpha ligand binding domain expressed in HEK293 cells co-expressing GAL4 after 18 hrs by dual-luciferase activity based trans...


Bioorg Med Chem Lett 21: 4869-72 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.028
BindingDB Entry DOI: 10.7270/Q2DN45F9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50349443
PNG
(CHEMBL1808555)
Show SMILES CCCCCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C21H23ClN2O3S3/c1-2-3-4-8-11-19(20(25)24-30(26,27)16-9-6-5-7-10-16)29-21-23-17-14-15(22)12-13-18(17)28-21/h5-7,9-10,12-14,19H,2-4,8,11H2,1H3,(H,24,25)
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n/an/an/an/a 5.06E+4n/an/an/an/a



Universit£ degli Studi G. d'Annunzio

Curated by ChEMBL


Assay Description
Agonist activity at PPARalpha ligand binding domain expressed in HEK293 cells co-expressing GAL4 after 18 hrs by dual-luciferase activity based trans...


Bioorg Med Chem Lett 21: 4869-72 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.028
BindingDB Entry DOI: 10.7270/Q2DN45F9
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%