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BDBM50602806

E3L062498
Internal ID: BDB062498
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062498/BDB062498.sdf
Basic Properties
Compound ID
E3L062498
Internal ID
BDB062498
Molecular formula
C22H15ClFNO5
Molecular weight
427.815000
Exact mass
427.062278
XLogP
5.3297
TPSA
81.7900
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
EC50 unknown 10800.00000000 nM
1 activity record(s) imported
InChIKey
GTTGPBZQHVWCOV-UHFFFAOYSA-N
SMILES
O=C(O)COc1ccc(COc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc1F
Aliases
BDBM50602806 (preferred) 2-[4-[[3-(5-Chloro-1,3-benzoxazol-2-yl)phenoxy]methyl]-2-fluorophenoxy]acetic acid (source_name) BDBM50602806 (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:BDBM50602806 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50602806 Open - 10.7270/Q2CR5ZFX PMID: 34954593
PubChem CID168294722 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)COc1ccc(COc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062498/BDB062498.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062498/BDB062498.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062498/BDB062498.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062498/BDB062498.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062498/BDB062498.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50602806 EC50 10800 nM Low DOI: 10.7270/Q2CR5ZFX
PMID: 34954593 		1