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1,3-dichloro-5-[(Z)-2-(4-chlorophenyl)ethenyl]benzene

E3L000717
Internal ID: BDB000717
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB000717/BDB000717.sdf
Basic Properties
Compound ID
E3L000717
Internal ID
BDB000717
Molecular formula
C14H9Cl3
Molecular weight
283.585000
Exact mass
281.976983
XLogP
5.8172
TPSA
0.0000
HBA / HBD
0 / 0
Rotatable bonds
2
Heavy atoms / rings
17 / 2
Activity summary
Ki unknown 12.00000000 nM
3 activity record(s) imported
InChIKey
JMYNPQVCVQVODQ-UPHRSURJSA-N
SMILES
Clc1ccc(/C=C\c2cc(Cl)cc(Cl)c2)cc1
Aliases
BDBM23941 (preferred) 1,3-dichloro-5-[(Z)-2-(4-chlorophenyl)ethenyl]benzene (source_name) BDBM23941 (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:BDBM23941 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM23941 Open - 10.1007/s00044-007-9055-2; 10.1007/s00044-009-9236-2
PubChem CID11266077 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc(/C=C\c2cc(Cl)cc(Cl)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000717/BDB000717.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000717/BDB000717.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000717/BDB000717.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000717/BDB000717.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000717/BDB000717.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM23941 Ki 76913000 nM Low DOI: 10.1007/s00044-007-9055-2 1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM23941 Ki 12 nM High DOI: 10.1007/s00044-009-9236-2 2 source records