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PubMed code 18821746

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
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50264403
PNG
(4-(2-(4-ethyl-5-(7-methoxybenzofuran-2-yl)-4H-1,2,...)
Show SMILES CCn1c(SCC(=O)Nc2ccc(cc2)C(O)=O)nnc1-c1cc2cccc(OC)c2o1
Show InChI InChI=1S/C22H20N4O5S/c1-3-26-20(17-11-14-5-4-6-16(30-2)19(14)31-17)24-25-22(26)32-12-18(27)23-15-9-7-13(8-10-15)21(28)29/h4-11H,3,12H2,1-2H3,(H,23,27)(H,28,29)
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of fluorescent pan PPAR agonist form GST-tagged human PPARalpha ligand binding domain (unknown origin) by FRET assay

J Med Chem 51: 6303-17 (2008)


Article DOI: 10.1021/jm800128k
BindingDB Entry DOI: 10.7270/Q2BK1C5R
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50264402
PNG
(CHEMBL487087 | ethyl 3-((4-(methoxycarbonyl)phenyl...)
Show SMILES CCOC(=O)N1CCc2c(C1)sc(NC(=O)Cc1ccc(OC)cc1)c2C(=O)Nc1ccc(cc1)C(=O)OC
Show InChI InChI=1S/C28H29N3O7S/c1-4-38-28(35)31-14-13-21-22(16-31)39-26(30-23(32)15-17-5-11-20(36-2)12-6-17)24(21)25(33)29-19-9-7-18(8-10-19)27(34)37-3/h5-12H,4,13-16H2,1-3H3,(H,29,33)(H,30,32)
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Article
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of fluorescent pan PPAR agonist form GST-tagged human PPARalpha ligand binding domain (unknown origin) by FRET assay

J Med Chem 51: 6303-17 (2008)


Article DOI: 10.1021/jm800128k
BindingDB Entry DOI: 10.7270/Q2BK1C5R
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50264405
PNG
((S)-methyl 4-(2-(3-(4-methoxybenzyl)-1-(3-methoxyp...)
Show SMILES COC(=O)c1ccc(NC(=O)Cc2c(O)n(-c3cccc(OC)c3)c(=O)n2Cc2ccc(OC)cc2)cc1
Show InChI InChI=1S/C28H27N3O7/c1-36-22-13-7-18(8-14-22)17-30-24(16-25(32)29-20-11-9-19(10-12-20)27(34)38-3)26(33)31(28(30)35)21-5-4-6-23(15-21)37-2/h4-15,33H,16-17H2,1-3H3,(H,29,32)
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n/an/a 7.20E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of fluorescent pan PPAR agonist form GST-tagged human PPARdelta ligand binding domain (unknown origin) by FRET assay

J Med Chem 51: 6303-17 (2008)


Article DOI: 10.1021/jm800128k
BindingDB Entry DOI: 10.7270/Q2BK1C5R
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50264405
PNG
((S)-methyl 4-(2-(3-(4-methoxybenzyl)-1-(3-methoxyp...)
Show SMILES COC(=O)c1ccc(NC(=O)Cc2c(O)n(-c3cccc(OC)c3)c(=O)n2Cc2ccc(OC)cc2)cc1
Show InChI InChI=1S/C28H27N3O7/c1-36-22-13-7-18(8-14-22)17-30-24(16-25(32)29-20-11-9-19(10-12-20)27(34)38-3)26(33)31(28(30)35)21-5-4-6-23(15-21)37-2/h4-15,33H,16-17H2,1-3H3,(H,29,32)
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n/an/a 1.30E+4n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of fluorescent pan PPAR agonist form GST-tagged human PPARgamma ligand binding domain (unknown origin) by FRET assay

J Med Chem 51: 6303-17 (2008)


Article DOI: 10.1021/jm800128k
BindingDB Entry DOI: 10.7270/Q2BK1C5R
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50264404
PNG
(4-((1-((4-morpholinophenylimino)methyl)naphthalen-...)
Show SMILES OC(=O)c1ccc(COc2ccc3ccccc3c2\C=N\c2ccc(cc2)N2CCOCC2)cc1
Show InChI InChI=1S/C29H26N2O4/c32-29(33)23-7-5-21(6-8-23)20-35-28-14-9-22-3-1-2-4-26(22)27(28)19-30-24-10-12-25(13-11-24)31-15-17-34-18-16-31/h1-14,19H,15-18,20H2,(H,32,33)/b30-19+
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n/an/a 2.00E+4n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of fluorescent pan PPAR agonist form GST-tagged human PPARgamma ligand binding domain (unknown origin) by FRET assay

J Med Chem 51: 6303-17 (2008)


Article DOI: 10.1021/jm800128k
BindingDB Entry DOI: 10.7270/Q2BK1C5R
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50264404
PNG
(4-((1-((4-morpholinophenylimino)methyl)naphthalen-...)
Show SMILES OC(=O)c1ccc(COc2ccc3ccccc3c2\C=N\c2ccc(cc2)N2CCOCC2)cc1
Show InChI InChI=1S/C29H26N2O4/c32-29(33)23-7-5-21(6-8-23)20-35-28-14-9-22-3-1-2-4-26(22)27(28)19-30-24-10-12-25(13-11-24)31-15-17-34-18-16-31/h1-14,19H,15-18,20H2,(H,32,33)/b30-19+
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n/an/a 3.40E+4n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of fluorescent pan PPAR agonist form GST-tagged human PPARdelta ligand binding domain (unknown origin) by FRET assay

J Med Chem 51: 6303-17 (2008)


Article DOI: 10.1021/jm800128k
BindingDB Entry DOI: 10.7270/Q2BK1C5R
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50264403
PNG
(4-(2-(4-ethyl-5-(7-methoxybenzofuran-2-yl)-4H-1,2,...)
Show SMILES CCn1c(SCC(=O)Nc2ccc(cc2)C(O)=O)nnc1-c1cc2cccc(OC)c2o1
Show InChI InChI=1S/C22H20N4O5S/c1-3-26-20(17-11-14-5-4-6-16(30-2)19(14)31-17)24-25-22(26)32-12-18(27)23-15-9-7-13(8-10-15)21(28)29/h4-11H,3,12H2,1-2H3,(H,23,27)(H,28,29)
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n/an/a 4.00E+4n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of fluorescent pan PPAR agonist form GST-tagged human PPARgamma ligand binding domain (unknown origin) by FRET assay

J Med Chem 51: 6303-17 (2008)


Article DOI: 10.1021/jm800128k
BindingDB Entry DOI: 10.7270/Q2BK1C5R
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50264404
PNG
(4-((1-((4-morpholinophenylimino)methyl)naphthalen-...)
Show SMILES OC(=O)c1ccc(COc2ccc3ccccc3c2\C=N\c2ccc(cc2)N2CCOCC2)cc1
Show InChI InChI=1S/C29H26N2O4/c32-29(33)23-7-5-21(6-8-23)20-35-28-14-9-22-3-1-2-4-26(22)27(28)19-30-24-10-12-25(13-11-24)31-15-17-34-18-16-31/h1-14,19H,15-18,20H2,(H,32,33)/b30-19+
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n/an/a 4.30E+4n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of fluorescent pan PPAR agonist form GST-tagged human PPARalpha ligand binding domain (unknown origin) by FRET assay

J Med Chem 51: 6303-17 (2008)


Article DOI: 10.1021/jm800128k
BindingDB Entry DOI: 10.7270/Q2BK1C5R
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50264371
PNG
((S)-ethyl 3-(2-(1-(2-chloro-6-fluorobenzoyl)piperi...)
Show SMILES CCOC(=O)C[C@H](C)NC(=O)c1csc(n1)C1CCN(CC1)C(=O)c1c(F)cccc1Cl |r|
Show InChI InChI=1S/C22H25ClFN3O4S/c1-3-31-18(28)11-13(2)25-20(29)17-12-32-21(26-17)14-7-9-27(10-8-14)22(30)19-15(23)5-4-6-16(19)24/h4-6,12-14H,3,7-11H2,1-2H3,(H,25,29)/t13-/m0/s1
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n/an/a 4.40E+4n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of fluorescent pan PPAR agonist form GST-tagged human PPARgamma ligand binding domain (unknown origin) by FRET assay

J Med Chem 51: 6303-17 (2008)


Article DOI: 10.1021/jm800128k
BindingDB Entry DOI: 10.7270/Q2BK1C5R
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50264403
PNG
(4-(2-(4-ethyl-5-(7-methoxybenzofuran-2-yl)-4H-1,2,...)
Show SMILES CCn1c(SCC(=O)Nc2ccc(cc2)C(O)=O)nnc1-c1cc2cccc(OC)c2o1
Show InChI InChI=1S/C22H20N4O5S/c1-3-26-20(17-11-14-5-4-6-16(30-2)19(14)31-17)24-25-22(26)32-12-18(27)23-15-9-7-13(8-10-15)21(28)29/h4-11H,3,12H2,1-2H3,(H,23,27)(H,28,29)
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n/an/a 3.90E+5n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of fluorescent pan PPAR agonist form GST-tagged human PPARdelta ligand binding domain (unknown origin) by FRET assay

J Med Chem 51: 6303-17 (2008)


Article DOI: 10.1021/jm800128k
BindingDB Entry DOI: 10.7270/Q2BK1C5R
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%