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BDBM50613346

E3L063161
Internal ID: BDB063161
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063161/BDB063161.sdf
Basic Properties
Compound ID
E3L063161
Internal ID
BDB063161
Molecular formula
C22H17F4NO2
Molecular weight
403.375000
Exact mass
403.119542
XLogP
6.1302
TPSA
49.3300
HBA / HBD
2 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 80.00000000 nM
1 activity record(s) imported
InChIKey
SMRIAXWJDJOGQF-UHFFFAOYSA-N
SMILES
Cc1cc(CNc2cc(F)cc(C(=O)O)c2)ccc1-c1ccc(C(F)(F)F)cc1
Aliases
BDBM50613346 (preferred) 3-Fluoro-5-[[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid (source_name) BDBM50613346 (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:BDBM50613346 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50613346 Open - 10.7270/Q2KS6WRQ PMID: 37312852
PubChem CID171353863 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CNc2cc(F)cc(C(=O)O)c2)ccc1-c1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063161/BDB063161.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063161/BDB063161.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063161/BDB063161.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063161/BDB063161.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063161/BDB063161.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50613346 EC50 80 nM High DOI: 10.7270/Q2KS6WRQ
PMID: 37312852 		1