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BDBM50613345

E3L063160
Internal ID: BDB063160
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063160/BDB063160.sdf
Basic Properties
Compound ID
E3L063160
Internal ID
BDB063160
Molecular formula
C20H14F4N2O2
Molecular weight
390.336000
Exact mass
390.099141
XLogP
5.2168
TPSA
62.2200
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
EC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
UHJDOMZMXIOCJJ-UHFFFAOYSA-N
SMILES
O=C(O)c1cc(F)cc(NCc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1
Aliases
BDBM50613345 (preferred) 3-Fluoro-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]benzoic acid (source_name) BDBM50613345 (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:BDBM50613345 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50613345 Open - 10.7270/Q2KS6WRQ PMID: 37312852
PubChem CID171358191 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cc(F)cc(NCc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063160/BDB063160.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063160/BDB063160.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063160/BDB063160.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063160/BDB063160.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063160/BDB063160.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50613345 EC50 300 nM Moderate DOI: 10.7270/Q2KS6WRQ
PMID: 37312852 		1