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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 417.4
BDBM50189968

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

Found 3 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))
BDBM50189968
PNG
(CHEMBL212993 | methyl 2-(4-(3-(6-acetyl-5-hydroxy-...)
Show SMILES CCCc1c(OCCCOc2ccc(OCC(=O)OC)cc2)cnc(C(C)=O)c1O
Show InChI InChI=1S/C22H27NO7/c1-4-6-18-19(13-23-21(15(2)24)22(18)26)29-12-5-11-28-16-7-9-17(10-8-16)30-14-20(25)27-3/h7-10,13,26H,4-6,11-12,14H2,1-3H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 757n/an/an/an/a



Université d'Orléans

Curated by ChEMBL


Assay Description
Activity at PPARgamma by luciferase reporter gene transactivation assay in COS7 cells


Bioorg Med Chem Lett 16: 4528-32 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.028
BindingDB Entry DOI: 10.7270/Q28915HC
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50189968
PNG
(CHEMBL212993 | methyl 2-(4-(3-(6-acetyl-5-hydroxy-...)
Show SMILES CCCc1c(OCCCOc2ccc(OCC(=O)OC)cc2)cnc(C(C)=O)c1O
Show InChI InChI=1S/C22H27NO7/c1-4-6-18-19(13-23-21(15(2)24)22(18)26)29-12-5-11-28-16-7-9-17(10-8-16)30-14-20(25)27-3/h7-10,13,26H,4-6,11-12,14H2,1-3H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 82n/an/an/an/a



Université d'Orléans

Curated by ChEMBL


Assay Description
Activity at PPARbeta/delta by luciferase reporter gene transactivation assay in COS7 cells


Bioorg Med Chem Lett 16: 4528-32 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.028
BindingDB Entry DOI: 10.7270/Q28915HC
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50189968
PNG
(CHEMBL212993 | methyl 2-(4-(3-(6-acetyl-5-hydroxy-...)
Show SMILES CCCc1c(OCCCOc2ccc(OCC(=O)OC)cc2)cnc(C(C)=O)c1O
Show InChI InChI=1S/C22H27NO7/c1-4-6-18-19(13-23-21(15(2)24)22(18)26)29-12-5-11-28-16-7-9-17(10-8-16)30-14-20(25)27-3/h7-10,13,26H,4-6,11-12,14H2,1-3H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 8.39E+3n/an/an/an/a



Université d'Orléans

Curated by ChEMBL


Assay Description
Activity at PPARalpha by luciferase reporter gene transactivation assay in COS7 cells


Bioorg Med Chem Lett 16: 4528-32 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.028
BindingDB Entry DOI: 10.7270/Q28915HC
More data for this
Ligand-Target Pair