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2,3,8-Trichlorodibenzofuran

E3L055291
Internal ID: BDB055291
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB055291/BDB055291.sdf
Basic Properties
Compound ID
E3L055291
Internal ID
BDB055291
Molecular formula
C12H5Cl3O
Molecular weight
271.530000
Exact mass
269.940598
XLogP
5.5462
TPSA
13.1400
HBA / HBD
1 / 0
Rotatable bonds
0
Heavy atoms / rings
16 / 3
Activity summary
EC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
NUNSNNOYACKRIK-UHFFFAOYSA-N
SMILES
Clc1ccc2oc3cc(Cl)c(Cl)cc3c2c1
Aliases
BDBM50408309 (preferred) 2,3,8-Trichlorodibenzofuran (source_name) BDBM50408309 (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:BDBM50408309 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50408309 Open - 10.1021/jm970488n PMID: 9435905
PubChem CID42129 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc2oc3cc(Cl)c(Cl)cc3c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055291/BDB055291.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055291/BDB055291.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055291/BDB055291.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055291/BDB055291.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055291/BDB055291.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50408309 EC50 1000 nM Moderate DOI: 10.1021/jm970488n
PMID: 9435905 		1