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PDB code 2P54

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 7 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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 (PPAR alpha)


(Homo sapiens (Human))
BDBM28706
PNG
(2-methyl-2-phenoxypropanoic acid, 25a | 2-methyl-2...)
Show SMILES Cc1nc(sc1C(=O)NCc1ccc(OC(C)(C)C(O)=O)cc1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)
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n/an/an/an/a 4n/an/an/an/a



GSK



Assay Description
The ligand binding domain for PPAR was fused to the yeast transcription factor GAL4 DNA binding domain. CV-1 cells were transiently transfected with ...


Citation and Details
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM28706
PNG
(2-methyl-2-phenoxypropanoic acid, 25a | 2-methyl-2...)
Show SMILES Cc1nc(sc1C(=O)NCc1ccc(OC(C)(C)C(O)=O)cc1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)
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n/an/an/an/a 4n/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Agonist activity at human PPARalpha assessed as receptor activation by cell based assay


Citation and Details
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha

  (246/267 = 92%)
(Mus musculus)
BDBM28706
PNG
(2-methyl-2-phenoxypropanoic acid, 25a | 2-methyl-2...)
Show SMILES Cc1nc(sc1C(=O)NCc1ccc(OC(C)(C)C(O)=O)cc1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)
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n/an/an/an/a 20n/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Agonist activity at mouse PPARalpha assessed as receptor activation by cell based assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM28706
PNG
(2-methyl-2-phenoxypropanoic acid, 25a | 2-methyl-2...)
Show SMILES Cc1nc(sc1C(=O)NCc1ccc(OC(C)(C)C(O)=O)cc1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)
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n/an/an/an/a 4n/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Agonist activity at human PPARalpha


Citation and Details
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM28706
PNG
(2-methyl-2-phenoxypropanoic acid, 25a | 2-methyl-2...)
Show SMILES Cc1nc(sc1C(=O)NCc1ccc(OC(C)(C)C(O)=O)cc1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)
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n/an/an/an/a 10n/an/an/an/a



Nippon Chemiphar Co Ltd

Curated by ChEMBL


Assay Description
Transactivation of GAL4-fused human PPARalpha DNA binding domain expressed in african green monkey CV1 cells by luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM28706
PNG
(2-methyl-2-phenoxypropanoic acid, 25a | 2-methyl-2...)
Show SMILES Cc1nc(sc1C(=O)NCc1ccc(OC(C)(C)C(O)=O)cc1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)
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n/an/an/an/a 10n/an/an/an/a



Nippon Chemiphar Co. Ltd

Curated by ChEMBL


Assay Description
Agonist activity at human PPARalpha-LBD expressed in CV1 cells cotransfected with Gal4 after 40 hrs by luciferase based transactivation assay


Citation and Details
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM28706
PNG
(2-methyl-2-phenoxypropanoic acid, 25a | 2-methyl-2...)
Show SMILES Cc1nc(sc1C(=O)NCc1ccc(OC(C)(C)C(O)=O)cc1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)
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n/an/an/an/a 4n/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Agonist activity at human PPARalpha receptor by cell based transient transfection assay


Citation and Details
More data for this
Ligand-Target Pair

Similar Ligands in BindingDB*

Found 2 hits Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
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 (PPAR alpha)


(Homo sapiens (Human))
BDBM28716
PNG
(2-methyl-2-(4-{[(4-methyl-2-phenyl-1,3-thiazol-5-y...)
Show SMILES Cc1nc(sc1C(=O)NCc1ccc(OC(C)(C)C(O)=O)cc1)-c1ccccc1
Show InChI InChI=1S/C22H22N2O4S/c1-14-18(29-20(24-14)16-7-5-4-6-8-16)19(25)23-13-15-9-11-17(12-10-15)28-22(2,3)21(26)27/h4-12H,13H2,1-3H3,(H,23,25)(H,26,27)
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PubMed
n/an/an/an/a 120n/an/an/an/a



GSK



Assay Description
The ligand binding domain for PPAR was fused to the yeast transcription factor GAL4 DNA binding domain. CV-1 cells were transiently transfected with ...


Citation and Details
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM28705
PNG
(2-methyl-2-(4-{[({4-methyl-2-[4-(trifluoromethyl)p...)
Show SMILES Cc1nc(sc1CNCc1ccc(OC(C)(C)C(O)=O)cc1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C23H23F3N2O3S/c1-14-19(32-20(28-14)16-6-8-17(9-7-16)23(24,25)26)13-27-12-15-4-10-18(11-5-15)31-22(2,3)21(29)30/h4-11,27H,12-13H2,1-3H3,(H,29,30)
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n/an/an/an/a 70n/an/an/an/a



GSK



Assay Description
The ligand binding domain for PPAR was fused to the yeast transcription factor GAL4 DNA binding domain. CV-1 cells were transiently transfected with ...


Citation and Details
More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output