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(2,6-Dimethyl-4-propionyl-phenoxy)-phenyl-acetic acid

E3L047291
Internal ID: BDB047291
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047291/BDB047291.sdf
Basic Properties
Compound ID
E3L047291
Internal ID
BDB047291
Molecular formula
C19H20O4
Molecular weight
312.365000
Exact mass
312.136159
XLogP
4.1008
TPSA
63.6000
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
23 / 2
Activity summary
IC50 unknown 3000.00000000 nM
2 activity record(s) imported
InChIKey
YLVZYHBHDMVNKK-UHFFFAOYSA-N
SMILES
CCC(=O)c1cc(C)c(OC(C(=O)O)c2ccccc2)c(C)c1
Aliases
BDBM50169229 (preferred) (2,6-Dimethyl-4-propionyl-phenoxy)-phenyl-acetic acid (source_name) BDBM50169229 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50169229 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50169229 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50169229 Open - 10.1021/jm0502135 PMID: 15974597
PubChem CID11449787 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)c1cc(C)c(OC(C(=O)O)c2ccccc2)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047291/BDB047291.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047291/BDB047291.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047291/BDB047291.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047291/BDB047291.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047291/BDB047291.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50169229 IC50 3000 nM Low DOI: 10.1021/jm0502135
PMID: 15974597 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50169229 IC50 >50000 nM Low DOI: 10.1021/jm0502135
PMID: 15974597 		1