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1-[(E)-2-(4-ethoxyphenyl)ethenyl]-3,5-dimethoxybenzene

E3L000710
Internal ID: BDB000710
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB000710/BDB000710.sdf
Basic Properties
Compound ID
E3L000710
Internal ID
BDB000710
Molecular formula
C18H20O3
Molecular weight
284.355000
Exact mass
284.141244
XLogP
4.2729
TPSA
27.6900
HBA / HBD
3 / 0
Rotatable bonds
6
Heavy atoms / rings
21 / 2
Activity summary
Ki unknown 199986000.00000000 nM
1 activity record(s) imported
InChIKey
KDXLDHCWXKUFFD-AATRIKPKSA-N
SMILES
CCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
Aliases
BDBM23934 (preferred) 1-[(E)-2-(4-ethoxyphenyl)ethenyl]-3,5-dimethoxybenzene (source_name) BDBM23934 (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:BDBM23934 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM23934 Open - 10.1007/s00044-007-9055-2
PubChem CID11300595 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000710/BDB000710.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000710/BDB000710.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000710/BDB000710.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000710/BDB000710.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000710/BDB000710.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM23934 Ki 199986000 nM Low DOI: 10.1007/s00044-007-9055-2 1