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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 427.4
BDBM50373916

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))
BDBM50373916
PNG
(CHEMBL273036)
Show SMILES Cc1ccc(cc1)-c1nc(CCCC[C@H]2CO[C@](C)(OC2)C(O)=O)c(o1)C(F)(F)F |wU:14.14,17.22,wD:17.18,(-11.55,-40.45,;-10.01,-40.46,;-9.25,-41.78,;-7.72,-41.79,;-6.96,-40.47,;-7.72,-39.14,;-9.25,-39.14,;-5.41,-40.47,;-4.51,-41.72,;-3.04,-41.24,;-1.8,-42.15,;-.39,-41.53,;.85,-42.43,;2.26,-41.81,;3.51,-42.72,;4.9,-42.09,;6.15,-43,;5.98,-44.54,;5.97,-46.08,;4.57,-45.15,;3.33,-44.25,;7.51,-44.54,;8.28,-45.86,;8.28,-43.2,;-3.04,-39.7,;-4.5,-39.23,;-1.79,-38.8,;-.47,-38.02,;-2.64,-37.51,;-.95,-40.09,)|
Show InChI InChI=1S/C21H24F3NO5/c1-13-7-9-15(10-8-13)18-25-16(17(30-18)21(22,23)24)6-4-3-5-14-11-28-20(2,19(26)27)29-12-14/h7-10,14H,3-6,11-12H2,1-2H3,(H,26,27)/t14-,20+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 3.00E+3n/an/an/an/a



Nippon Shinyaku Co., Ltd

Curated by ChEMBL


Assay Description
Agonist activity at human PPARgamma expressed in CV1 cells by transactivation assay


Bioorg Med Chem 16: 981-94 (2008)


Article DOI: 10.1016/j.bmc.2007.10.007
BindingDB Entry DOI: 10.7270/Q2862H95
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50373916
PNG
(CHEMBL273036)
Show SMILES Cc1ccc(cc1)-c1nc(CCCC[C@H]2CO[C@](C)(OC2)C(O)=O)c(o1)C(F)(F)F |wU:14.14,17.22,wD:17.18,(-11.55,-40.45,;-10.01,-40.46,;-9.25,-41.78,;-7.72,-41.79,;-6.96,-40.47,;-7.72,-39.14,;-9.25,-39.14,;-5.41,-40.47,;-4.51,-41.72,;-3.04,-41.24,;-1.8,-42.15,;-.39,-41.53,;.85,-42.43,;2.26,-41.81,;3.51,-42.72,;4.9,-42.09,;6.15,-43,;5.98,-44.54,;5.97,-46.08,;4.57,-45.15,;3.33,-44.25,;7.51,-44.54,;8.28,-45.86,;8.28,-43.2,;-3.04,-39.7,;-4.5,-39.23,;-1.79,-38.8,;-.47,-38.02,;-2.64,-37.51,;-.95,-40.09,)|
Show InChI InChI=1S/C21H24F3NO5/c1-13-7-9-15(10-8-13)18-25-16(17(30-18)21(22,23)24)6-4-3-5-14-11-28-20(2,19(26)27)29-12-14/h7-10,14H,3-6,11-12H2,1-2H3,(H,26,27)/t14-,20+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 300n/an/an/an/a



Nippon Shinyaku Co., Ltd

Curated by ChEMBL


Assay Description
Agonist activity at human PPARalpha expressed in CV1 cells by transactivation assay


Bioorg Med Chem 16: 981-94 (2008)


Article DOI: 10.1016/j.bmc.2007.10.007
BindingDB Entry DOI: 10.7270/Q2862H95
More data for this
Ligand-Target Pair