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BDBM50613347

E3L063162
Internal ID: BDB063162
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063162/BDB063162.sdf
Basic Properties
Compound ID
E3L063162
Internal ID
BDB063162
Molecular formula
C21H15F4NO3
Molecular weight
405.347000
Exact mass
405.098806
XLogP
5.7016
TPSA
58.5600
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 64.00000000 nM
1 activity record(s) imported
InChIKey
APEPUESSWGOBML-UHFFFAOYSA-N
SMILES
O=C(O)c1cc(F)cc(NCc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c1
Aliases
BDBM50613347 (preferred) 3-Fluoro-5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]benzoic acid (source_name) BDBM50613347 (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:BDBM50613347 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50613347 Open - 10.7270/Q2KS6WRQ PMID: 37312852
PubChem CID171346836 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(OC(F)(F)F)cc3)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063162/BDB063162.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063162/BDB063162.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063162/BDB063162.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063162/BDB063162.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063162/BDB063162.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50613347 EC50 64 nM High DOI: 10.7270/Q2KS6WRQ
PMID: 37312852 		1