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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 451.5
BDBM50135775

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 9 hits in this display   
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))
BDBM50135775
PNG
(2-Methyl-2-(4-{3-[1-(4-methyl-benzyl)-5-oxo-4-prop...)
Show SMILES CCCn1c(CCCc2ccc(OC(C)(C)C(O)=O)cc2)nn(Cc2ccc(C)cc2)c1=O
Show InChI InChI=1S/C26H33N3O4/c1-5-17-28-23(27-29(25(28)32)18-21-11-9-19(2)10-12-21)8-6-7-20-13-15-22(16-14-20)33-26(3,4)24(30)31/h9-16H,5-8,17-18H2,1-4H3,(H,30,31)
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PubMed
n/an/a 16n/an/an/an/an/an/a



Division of Eli Lilly & Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human Peroxisome proliferator activated receptor alpha


J Med Chem 46: 5121-4 (2003)


Article DOI: 10.1021/jm034173l
BindingDB Entry DOI: 10.7270/Q2D50MB0
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50135775
PNG
(2-Methyl-2-(4-{3-[1-(4-methyl-benzyl)-5-oxo-4-prop...)
Show SMILES CCCn1c(CCCc2ccc(OC(C)(C)C(O)=O)cc2)nn(Cc2ccc(C)cc2)c1=O
Show InChI InChI=1S/C26H33N3O4/c1-5-17-28-23(27-29(25(28)32)18-21-11-9-19(2)10-12-21)8-6-7-20-13-15-22(16-14-20)33-26(3,4)24(30)31/h9-16H,5-8,17-18H2,1-4H3,(H,30,31)
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Article
PubMed
n/an/a 16n/an/an/an/an/an/a



Universidad Nacional Aut£noma de M£xico

Curated by ChEMBL


Assay Description
Agonist activity at PPARalpha


Bioorg Med Chem 20: 3523-32 (2012)


Article DOI: 10.1016/j.bmc.2012.04.005
BindingDB Entry DOI: 10.7270/Q2MP54B4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50135775
PNG
(2-Methyl-2-(4-{3-[1-(4-methyl-benzyl)-5-oxo-4-prop...)
Show SMILES CCCn1c(CCCc2ccc(OC(C)(C)C(O)=O)cc2)nn(Cc2ccc(C)cc2)c1=O
Show InChI InChI=1S/C26H33N3O4/c1-5-17-28-23(27-29(25(28)32)18-21-11-9-19(2)10-12-21)8-6-7-20-13-15-22(16-14-20)33-26(3,4)24(30)31/h9-16H,5-8,17-18H2,1-4H3,(H,30,31)
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PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



Universidad Nacional Aut£noma de M£xico

Curated by ChEMBL


Assay Description
Agonist activity at PPARdelta


Bioorg Med Chem 20: 3523-32 (2012)


Article DOI: 10.1016/j.bmc.2012.04.005
BindingDB Entry DOI: 10.7270/Q2MP54B4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50135775
PNG
(2-Methyl-2-(4-{3-[1-(4-methyl-benzyl)-5-oxo-4-prop...)
Show SMILES CCCn1c(CCCc2ccc(OC(C)(C)C(O)=O)cc2)nn(Cc2ccc(C)cc2)c1=O
Show InChI InChI=1S/C26H33N3O4/c1-5-17-28-23(27-29(25(28)32)18-21-11-9-19(2)10-12-21)8-6-7-20-13-15-22(16-14-20)33-26(3,4)24(30)31/h9-16H,5-8,17-18H2,1-4H3,(H,30,31)
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Article
PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



Division of Eli Lilly & Company

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against the binding of human Peroxisome proliferator activated receptor delta was determined


J Med Chem 46: 5121-4 (2003)


Article DOI: 10.1021/jm034173l
BindingDB Entry DOI: 10.7270/Q2D50MB0
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50135775
PNG
(2-Methyl-2-(4-{3-[1-(4-methyl-benzyl)-5-oxo-4-prop...)
Show SMILES CCCn1c(CCCc2ccc(OC(C)(C)C(O)=O)cc2)nn(Cc2ccc(C)cc2)c1=O
Show InChI InChI=1S/C26H33N3O4/c1-5-17-28-23(27-29(25(28)32)18-21-11-9-19(2)10-12-21)8-6-7-20-13-15-22(16-14-20)33-26(3,4)24(30)31/h9-16H,5-8,17-18H2,1-4H3,(H,30,31)
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n/an/a 4.90E+3n/an/an/an/an/an/a



Universidad Nacional Aut£noma de M£xico

Curated by ChEMBL


Assay Description
Agonist activity at PPARgamma


Bioorg Med Chem 20: 3523-32 (2012)


Article DOI: 10.1016/j.bmc.2012.04.005
BindingDB Entry DOI: 10.7270/Q2MP54B4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50135775
PNG
(2-Methyl-2-(4-{3-[1-(4-methyl-benzyl)-5-oxo-4-prop...)
Show SMILES CCCn1c(CCCc2ccc(OC(C)(C)C(O)=O)cc2)nn(Cc2ccc(C)cc2)c1=O
Show InChI InChI=1S/C26H33N3O4/c1-5-17-28-23(27-29(25(28)32)18-21-11-9-19(2)10-12-21)8-6-7-20-13-15-22(16-14-20)33-26(3,4)24(30)31/h9-16H,5-8,17-18H2,1-4H3,(H,30,31)
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Article
PubMed
n/an/a 4.90E+3n/an/an/an/an/an/a



Division of Eli Lilly & Company

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against the binding of human Peroxisome proliferator activated receptor gamma was determined


J Med Chem 46: 5121-4 (2003)


Article DOI: 10.1021/jm034173l
BindingDB Entry DOI: 10.7270/Q2D50MB0
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50135775
PNG
(2-Methyl-2-(4-{3-[1-(4-methyl-benzyl)-5-oxo-4-prop...)
Show SMILES CCCn1c(CCCc2ccc(OC(C)(C)C(O)=O)cc2)nn(Cc2ccc(C)cc2)c1=O
Show InChI InChI=1S/C26H33N3O4/c1-5-17-28-23(27-29(25(28)32)18-21-11-9-19(2)10-12-21)8-6-7-20-13-15-22(16-14-20)33-26(3,4)24(30)31/h9-16H,5-8,17-18H2,1-4H3,(H,30,31)
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PubMed
n/an/an/an/a 3.00E+3n/an/an/an/a



Division of Eli Lilly & Company

Curated by ChEMBL


Assay Description
Cotransfection activity of compound against human Peroxisome proliferator activated receptor delta was determined


J Med Chem 46: 5121-4 (2003)


Article DOI: 10.1021/jm034173l
BindingDB Entry DOI: 10.7270/Q2D50MB0
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50135775
PNG
(2-Methyl-2-(4-{3-[1-(4-methyl-benzyl)-5-oxo-4-prop...)
Show SMILES CCCn1c(CCCc2ccc(OC(C)(C)C(O)=O)cc2)nn(Cc2ccc(C)cc2)c1=O
Show InChI InChI=1S/C26H33N3O4/c1-5-17-28-23(27-29(25(28)32)18-21-11-9-19(2)10-12-21)8-6-7-20-13-15-22(16-14-20)33-26(3,4)24(30)31/h9-16H,5-8,17-18H2,1-4H3,(H,30,31)
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Article
PubMed
n/an/an/an/a 2.70E+3n/an/an/an/a



Division of Eli Lilly & Company

Curated by ChEMBL


Assay Description
Cotransfection activity of compound against human Peroxisome proliferator activated receptor gamma was determined


J Med Chem 46: 5121-4 (2003)


Article DOI: 10.1021/jm034173l
BindingDB Entry DOI: 10.7270/Q2D50MB0
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50135775
PNG
(2-Methyl-2-(4-{3-[1-(4-methyl-benzyl)-5-oxo-4-prop...)
Show SMILES CCCn1c(CCCc2ccc(OC(C)(C)C(O)=O)cc2)nn(Cc2ccc(C)cc2)c1=O
Show InChI InChI=1S/C26H33N3O4/c1-5-17-28-23(27-29(25(28)32)18-21-11-9-19(2)10-12-21)8-6-7-20-13-15-22(16-14-20)33-26(3,4)24(30)31/h9-16H,5-8,17-18H2,1-4H3,(H,30,31)
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Article
PubMed
n/an/an/an/a 6n/an/an/an/a



Division of Eli Lilly & Company

Curated by ChEMBL


Assay Description
Cotransfection activity against human Peroxisome proliferator activated receptor alpha


J Med Chem 46: 5121-4 (2003)


Article DOI: 10.1021/jm034173l
BindingDB Entry DOI: 10.7270/Q2D50MB0
More data for this
Ligand-Target Pair