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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 404.4
BDBM50450220

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

Found 2 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))
BDBM50450220
PNG
(CHEMBL4159072)
Show SMILES COc1ccc(Oc2ccc3nc(COc4cccc(c4)C(O)=O)n(C)c3c2)cc1
Show InChI InChI=1S/C23H20N2O5/c1-25-21-13-19(30-17-8-6-16(28-2)7-9-17)10-11-20(21)24-22(25)14-29-18-5-3-4-15(12-18)23(26)27/h3-13H,14H2,1-2H3,(H,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 307n/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay


Bioorg Med Chem 26: 5079-5098 (2018)


Article DOI: 10.1016/j.bmc.2018.09.006
BindingDB Entry DOI: 10.7270/Q2J968XC
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50450220
PNG
(CHEMBL4159072)
Show SMILES COc1ccc(Oc2ccc3nc(COc4cccc(c4)C(O)=O)n(C)c3c2)cc1
Show InChI InChI=1S/C23H20N2O5/c1-25-21-13-19(30-17-8-6-16(28-2)7-9-17)10-11-20(21)24-22(25)14-29-18-5-3-4-15(12-18)23(26)27/h3-13H,14H2,1-2H3,(H,26,27)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay


Bioorg Med Chem 26: 5079-5098 (2018)


Article DOI: 10.1016/j.bmc.2018.09.006
BindingDB Entry DOI: 10.7270/Q2J968XC
More data for this
Ligand-Target Pair