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1,3-dichloro-5-[(E)-2-(3-methoxyphenyl)ethenyl]benzene

E3L000715
Internal ID: BDB000715
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB000715/BDB000715.sdf
Basic Properties
Compound ID
E3L000715
Internal ID
BDB000715
Molecular formula
C15H12Cl2O
Molecular weight
279.166000
Exact mass
278.026520
XLogP
5.1724
TPSA
9.2300
HBA / HBD
1 / 0
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
Ki unknown 175388000.00000000 nM
1 activity record(s) imported
InChIKey
DKEUZBJTDBIIIQ-AATRIKPKSA-N
SMILES
COc1cccc(/C=C/c2cc(Cl)cc(Cl)c2)c1
Aliases
BDBM23939 (preferred) 1,3-dichloro-5-[(E)-2-(3-methoxyphenyl)ethenyl]benzene (source_name) BDBM23939 (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:BDBM23939 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM23939 Open - 10.1007/s00044-007-9055-2
PubChem CID11208222 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(/C=C/c2cc(Cl)cc(Cl)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000715/BDB000715.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000715/BDB000715.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000715/BDB000715.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000715/BDB000715.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000715/BDB000715.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM23939 Ki 175388000 nM Low DOI: 10.1007/s00044-007-9055-2 1