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PubMed code 22939697

Compile data set for download or QSAR
Found 4 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))
BDBM50391056
PNG
(CHEMBL2088421)
Show SMILES COc1ccc(NC(=O)N(CCCCC2CCCCC2)CCc2ccc(SC(C)(C)C(O)=O)cc2)cc1
Show InChI InChI=1S/C30H42N2O4S/c1-30(2,28(33)34)37-27-18-12-24(13-19-27)20-22-32(21-8-7-11-23-9-5-4-6-10-23)29(35)31-25-14-16-26(36-3)17-15-25/h12-19,23H,4-11,20-22H2,1-3H3,(H,31,35)(H,33,34)
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Article
PubMed
n/an/a 0.280n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Agonist activity at PPARalpha-LBD expressed in HEK293 cells co-expressing GAL4-DBD after 16 to 19 hrs by beta lactamase reporter gene assay


Bioorg Med Chem Lett 22: 6233-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.010
BindingDB Entry DOI: 10.7270/Q25M66SF
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
PubMed
n/an/a 0.460n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Agonist activity at PPARalpha-LBD expressed in HEK293 cells co-expressing GAL4-DBD after 16 to 19 hrs by beta lactamase reporter gene assay


Bioorg Med Chem Lett 22: 6233-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.010
BindingDB Entry DOI: 10.7270/Q25M66SF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50391057
PNG
(CHEMBL2088422)
Show SMILES COc1cccc(NC(=O)N(CCCCC2CCCCC2)CCc2ccc(SC(C)(C)C(O)=O)cc2)c1
Show InChI InChI=1S/C30H42N2O4S/c1-30(2,28(33)34)37-27-17-15-24(16-18-27)19-21-32(20-8-7-12-23-10-5-4-6-11-23)29(35)31-25-13-9-14-26(22-25)36-3/h9,13-18,22-23H,4-8,10-12,19-21H2,1-3H3,(H,31,35)(H,33,34)
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PubMed
n/an/a 0.590n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Agonist activity at PPARalpha-LBD expressed in HEK293 cells co-expressing GAL4-DBD after 16 to 19 hrs by beta lactamase reporter gene assay


Bioorg Med Chem Lett 22: 6233-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.010
BindingDB Entry DOI: 10.7270/Q25M66SF
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50099489
PNG
(2-(4-{2-[1-(4-Cyclohexyl-butyl)-3-(2-methoxy-pheny...)
Show SMILES COc1ccccc1NC(=O)N(CCCCC1CCCCC1)CCc1ccc(SC(C)(C)C(O)=O)cc1
Show InChI InChI=1S/C30H42N2O4S/c1-30(2,28(33)34)37-25-18-16-24(17-19-25)20-22-32(21-10-9-13-23-11-5-4-6-12-23)29(35)31-26-14-7-8-15-27(26)36-3/h7-8,14-19,23H,4-6,9-13,20-22H2,1-3H3,(H,31,35)(H,33,34)
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Article
PubMed
n/an/a 1.90n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Agonist activity at PPARalpha-LBD expressed in HEK293 cells co-expressing GAL4-DBD after 16 to 19 hrs by beta lactamase reporter gene assay


Bioorg Med Chem Lett 22: 6233-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.010
BindingDB Entry DOI: 10.7270/Q25M66SF
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%