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Phenyl-(4-propionyl-2,6-dipropyl-phenoxy)-acetic acid

E3L047297
Internal ID: BDB047297
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047297/BDB047297.sdf
Basic Properties
Compound ID
E3L047297
Internal ID
BDB047297
Molecular formula
C23H28O4
Molecular weight
368.473000
Exact mass
368.198759
XLogP
5.3890
TPSA
63.6000
HBA / HBD
3 / 1
Rotatable bonds
10
Heavy atoms / rings
27 / 2
Activity summary
IC50 unknown 51.00000000 nM
3 activity record(s) imported
InChIKey
BMPWRPJAGOEYLP-UHFFFAOYSA-N
SMILES
CCCc1cc(C(=O)CC)cc(CCC)c1OC(C(=O)O)c1ccccc1
Aliases
BDBM50169235 (preferred) Phenyl-(4-propionyl-2,6-dipropyl-phenoxy)-acetic acid (source_name) BDBM50169235 (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:BDBM50169235 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50169235 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50169235 Open - 10.1021/jm0502135 PMID: 15974597
PubChem CID10177074 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(C(=O)CC)cc(CCC)c1OC(C(=O)O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047297/BDB047297.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047297/BDB047297.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047297/BDB047297.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047297/BDB047297.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047297/BDB047297.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50169235 IC50 51 nM High DOI: 10.1021/jm0502135
PMID: 15974597 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50169235 EC50 100 nM High DOI: 10.1021/jm0502135
PMID: 15974597 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50169235 IC50 2760 nM Low DOI: 10.1021/jm0502135
PMID: 15974597 		1