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BDBM50649406

E3L065224
Internal ID: BDB065224
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB065224/BDB065224.sdf
Basic Properties
Compound ID
E3L065224
Internal ID
BDB065224
Molecular formula
C20H16FNO3
Molecular weight
337.350000
Exact mass
337.111422
XLogP
4.5086
TPSA
69.5600
HBA / HBD
3 / 3
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
EC50 unknown 1200.00000000 nM
1 activity record(s) imported
InChIKey
PEWZEZWZGJQFKN-UHFFFAOYSA-N
SMILES
O=C(O)c1cc(NCc2ccc(-c3ccc(F)cc3)cc2)ccc1O
Aliases
BDBM50649406 (preferred) 5-[[4-(4-Fluorophenyl)phenyl]methylamino]-2-hydroxybenzoic acid (source_name) BDBM50649406 (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:BDBM50649406 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50649406 Open - 10.7270/Q29G5SHC PMID: 39140058
PubChem CID172418941 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cc(NCc2ccc(-c3ccc(F)cc3)cc2)ccc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065224/BDB065224.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065224/BDB065224.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065224/BDB065224.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065224/BDB065224.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065224/BDB065224.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50649406 EC50 1200 nM Low DOI: 10.7270/Q29G5SHC
PMID: 39140058 		1