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BDBM23936

E3L000712
Internal ID: BDB000712
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB000712/BDB000712.sdf
Basic Properties
Compound ID
E3L000712
Internal ID
BDB000712
Molecular formula
C15H9Cl2F3
Molecular weight
317.137000
Exact mass
316.003340
XLogP
6.1826
TPSA
0.0000
HBA / HBD
0 / 0
Rotatable bonds
2
Heavy atoms / rings
20 / 2
Activity summary
Ki unknown 0.20000000 nM
2 activity record(s) imported
InChIKey
ISPYNXGXZRLLHM-OWOJBTEDSA-N
SMILES
FC(F)(F)c1ccc(/C=C/c2cc(Cl)cc(Cl)c2)cc1
Aliases
BDBM23936 (preferred) 1,3-dichloro-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene (source_name) BDBM23936 (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:BDBM23936 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM23936 Open - 10.1007/s00044-007-9055-2; 10.7270/Q2154N8M PMID: 36274276
PubChem CID11438491 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1ccc(/C=C/c2cc(Cl)cc(Cl)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000712/BDB000712.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000712/BDB000712.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000712/BDB000712.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000712/BDB000712.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000712/BDB000712.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM23936 Ki 200447000 nM Low DOI: 10.1007/s00044-007-9055-2 1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM23936 Ki 0.2 nM Very high DOI: 10.7270/Q2154N8M
PMID: 36274276 		1