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BDBM50169249

E3L047311
Internal ID: BDB047311
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047311/BDB047311.sdf
Basic Properties
Compound ID
E3L047311
Internal ID
BDB047311
Molecular formula
C25H32O4
Molecular weight
396.527000
Exact mass
396.230060
XLogP
6.0251
TPSA
63.6000
HBA / HBD
3 / 1
Rotatable bonds
9
Heavy atoms / rings
29 / 2
Activity summary
IC50 unknown 130.00000000 nM
3 activity record(s) imported
InChIKey
VTJDALXGXIUZSP-UHFFFAOYSA-N
SMILES
CCCc1cc(C(=O)C(C)(C)C)cc(CCC)c1OC(C(=O)O)c1ccccc1
Aliases
BDBM50169249 (preferred) [4-(2,2-Dimethyl-propionyl)-2,6-dipropyl-phenoxy]-phenyl-acetic acid (source_name) BDBM50169249 (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:BDBM50169249 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50169249 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50169249 Open - 10.1021/jm0502135 PMID: 15974597
PubChem CID11463615 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(C(=O)C(C)(C)C)cc(CCC)c1OC(C(=O)O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047311/BDB047311.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047311/BDB047311.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047311/BDB047311.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047311/BDB047311.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047311/BDB047311.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50169249 IC50 130 nM Moderate DOI: 10.1021/jm0502135
PMID: 15974597 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50169249 EC50 160 nM Moderate DOI: 10.1021/jm0502135
PMID: 15974597 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50169249 IC50 2700 nM Low DOI: 10.1021/jm0502135
PMID: 15974597 		1