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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 482.5
BDBM50227669

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

Found 4 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 gamma


(Homo sapiens (Human))
BDBM50227669
PNG
((R)-2-(2-(1-ethyl-3-(4-(trifluoromethoxy)phenyl)ur...)
Show SMILES CCN([C@@H]1Cc2ccc(SC(C)(C)C(O)=O)cc2C1)C(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C23H25F3N2O4S/c1-4-28(21(31)27-16-6-8-18(9-7-16)32-23(24,25)26)17-11-14-5-10-19(13-15(14)12-17)33-22(2,3)20(29)30/h5-10,13,17H,4,11-12H2,1-3H3,(H,27,31)(H,29,30)/t17-/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Johnson& Johnson

Curated by ChEMBL


Assay Description
Agonist activity at PPARgamma expressed in HEK293 cells by GAL4 transactivation assay


Bioorg Med Chem Lett 17: 6773-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.041
BindingDB Entry DOI: 10.7270/Q27945H6
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Rattus norvegicus)
BDBM50227669
PNG
((R)-2-(2-(1-ethyl-3-(4-(trifluoromethoxy)phenyl)ur...)
Show SMILES CCN([C@@H]1Cc2ccc(SC(C)(C)C(O)=O)cc2C1)C(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C23H25F3N2O4S/c1-4-28(21(31)27-16-6-8-18(9-7-16)32-23(24,25)26)17-11-14-5-10-19(13-15(14)12-17)33-22(2,3)20(29)30/h5-10,13,17H,4,11-12H2,1-3H3,(H,27,31)(H,29,30)/t17-/m1/s1
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Article
PubMed
n/an/an/an/a 2n/an/an/an/a



Johnson& Johnson

Curated by ChEMBL


Assay Description
Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction


Bioorg Med Chem Lett 17: 6773-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.041
BindingDB Entry DOI: 10.7270/Q27945H6
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50227669
PNG
((R)-2-(2-(1-ethyl-3-(4-(trifluoromethoxy)phenyl)ur...)
Show SMILES CCN([C@@H]1Cc2ccc(SC(C)(C)C(O)=O)cc2C1)C(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C23H25F3N2O4S/c1-4-28(21(31)27-16-6-8-18(9-7-16)32-23(24,25)26)17-11-14-5-10-19(13-15(14)12-17)33-22(2,3)20(29)30/h5-10,13,17H,4,11-12H2,1-3H3,(H,27,31)(H,29,30)/t17-/m1/s1
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Article
PubMed
n/an/an/an/a 2.10E+3n/an/an/an/a



Johnson& Johnson

Curated by ChEMBL


Assay Description
Agonist activity at PPARdelta expressed in HEK293 cells by GAL4 transactivation assay


Bioorg Med Chem Lett 17: 6773-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.041
BindingDB Entry DOI: 10.7270/Q27945H6
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50227669
PNG
((R)-2-(2-(1-ethyl-3-(4-(trifluoromethoxy)phenyl)ur...)
Show SMILES CCN([C@@H]1Cc2ccc(SC(C)(C)C(O)=O)cc2C1)C(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C23H25F3N2O4S/c1-4-28(21(31)27-16-6-8-18(9-7-16)32-23(24,25)26)17-11-14-5-10-19(13-15(14)12-17)33-22(2,3)20(29)30/h5-10,13,17H,4,11-12H2,1-3H3,(H,27,31)(H,29,30)/t17-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 170n/an/an/an/a



Johnson& Johnson

Curated by ChEMBL


Assay Description
Agonist activity at PPARalpha expressed in HEK293 cells by GAL4 transactivation assay


Bioorg Med Chem Lett 17: 6773-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.041
BindingDB Entry DOI: 10.7270/Q27945H6
More data for this
Ligand-Target Pair