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1,3-difluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]benzene

E3L000707
Internal ID: BDB000707
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB000707/BDB000707.sdf
Basic Properties
Compound ID
E3L000707
Internal ID
BDB000707
Molecular formula
C14H9F3
Molecular weight
234.220000
Exact mass
234.065635
XLogP
4.2743
TPSA
0.0000
HBA / HBD
0 / 0
Rotatable bonds
2
Heavy atoms / rings
17 / 2
Activity summary
Ki unknown 263633000.00000000 nM
1 activity record(s) imported
InChIKey
AISCLLWJTMIDPD-OWOJBTEDSA-N
SMILES
Fc1ccc(/C=C/c2cc(F)cc(F)c2)cc1
Aliases
BDBM23931 (preferred) 1,3-difluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]benzene (source_name) BDBM23931 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P35869 AHR;BHLHE76
Aryl hydrocarbon receptor		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM23931 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM23931 Open - 10.1007/s00044-007-9055-2
PubChem CID11287739 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1ccc(/C=C/c2cc(F)cc(F)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000707/BDB000707.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000707/BDB000707.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000707/BDB000707.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000707/BDB000707.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000707/BDB000707.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM23931 Ki 263633000 nM Low DOI: 10.1007/s00044-007-9055-2 1