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BDBM50127223

E3L046217
Internal ID: BDB046217
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046217/BDB046217.sdf
Basic Properties
Compound ID
E3L046217
Internal ID
BDB046217
Molecular formula
C21H18F3NO5
Molecular weight
421.371000
Exact mass
421.113707
XLogP
5.0196
TPSA
81.7900
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 3200.00000000 nM
1 activity record(s) imported
InChIKey
KYABLFQOPKKJCJ-UHFFFAOYSA-N
SMILES
Cc1cc(OCc2oc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
Aliases
BDBM50127223 (preferred) 2-Methyl-4-[2-[4-(trifluoromethyl)phenyl]-4-methyloxazole-5-ylmethoxy]phenoxyacetic acid (source_name) BDBM50127223 (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:BDBM50127223 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50127223 Open - 10.1016/s0960-894x(03)00207-5 PMID: 12699745
PubChem CID9953945 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(OCc2oc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046217/BDB046217.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046217/BDB046217.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046217/BDB046217.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046217/BDB046217.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046217/BDB046217.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50127223 EC50 3200 nM Low DOI: 10.1016/s0960-894x(03)00207-5
PMID: 12699745 		1