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BDBM50487310

E3L057662
Internal ID: BDB057662
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB057662/BDB057662.sdf
Basic Properties
Compound ID
E3L057662
Internal ID
BDB057662
Molecular formula
C25H30N2O5
Molecular weight
438.524000
Exact mass
438.215472
XLogP
4.9348
TPSA
94.6800
HBA / HBD
6 / 1
Rotatable bonds
11
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 25003500.00000000 nM
1 activity record(s) imported
InChIKey
ZRSZFRJAJVHKGU-UHFFFAOYSA-N
SMILES
CC(C)Cc1ccc(-c2nc(COc3ccc(CC(OC(C)C)C(=O)O)cc3)no2)cc1
Aliases
BDBM50487310 (preferred) 3-[4-[[5-[4-(2-Methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid (source_name) BDBM50487310 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50487310 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50487310 Open - 10.1007/s00044-004-0110-y
PubChem CID76330323 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Cc1ccc(-c2nc(COc3ccc(CC(OC(C)C)C(=O)O)cc3)no2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057662/BDB057662.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057662/BDB057662.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057662/BDB057662.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057662/BDB057662.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057662/BDB057662.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50487310 EC50 25003500 nM Low DOI: 10.1007/s00044-004-0110-y 1