< Back to small molecule database

1-[(Z)-2-(4-fluorophenyl)ethenyl]-3,5-dimethoxybenzene

E3L000721
Internal ID: BDB000721
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB000721/BDB000721.sdf
Basic Properties
Compound ID
E3L000721
Internal ID
BDB000721
Molecular formula
C16H15FO2
Molecular weight
258.292000
Exact mass
258.105608
XLogP
4.0133
TPSA
18.4600
HBA / HBD
2 / 0
Rotatable bonds
4
Heavy atoms / rings
19 / 2
Activity summary
Ki unknown 10423200.00000000 nM
1 activity record(s) imported
InChIKey
BXIQOACOSDGVBH-ARJAWSKDSA-N
SMILES
COc1cc(/C=C\c2ccc(F)cc2)cc(OC)c1
Aliases
BDBM23945 (preferred) 1-[(Z)-2-(4-fluorophenyl)ethenyl]-3,5-dimethoxybenzene (source_name) BDBM23945 (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:BDBM23945 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM23945 Open - 10.1007/s00044-007-9055-2
PubChem CID11230651 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(/C=C\c2ccc(F)cc2)cc(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000721/BDB000721.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000721/BDB000721.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000721/BDB000721.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000721/BDB000721.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000721/BDB000721.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM23945 Ki 10423200 nM Low DOI: 10.1007/s00044-007-9055-2 1