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6-Methyl-1,3,8-trichlorodibenzofuran

E3L058234
Internal ID: BDB058234
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB058234/BDB058234.sdf
Basic Properties
Compound ID
E3L058234
Internal ID
BDB058234
Molecular formula
C13H7Cl3O
Molecular weight
285.557000
Exact mass
283.956248
XLogP
5.8546
TPSA
13.1400
HBA / HBD
1 / 0
Rotatable bonds
0
Heavy atoms / rings
17 / 3
Activity summary
Kd unknown 0.13000000 nM
4 activity record(s) imported
InChIKey
RPMARRQIRRJWEZ-UHFFFAOYSA-N
SMILES
Cc1cc(Cl)cc2c1oc1cc(Cl)cc(Cl)c12
Aliases
BDBM50506038 (preferred) 6-Methyl-1,3,8-trichlorodibenzofuran (source_name) BDBM50506038 (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:BDBM50506038 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50506038 Open - 10.1016/j.ejmech.2019.111842; 10.7270/Q2154N8M PMID: 31727470; 36274276
PubChem CID114900 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cl)cc2c1oc1cc(Cl)cc(Cl)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058234/BDB058234.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058234/BDB058234.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058234/BDB058234.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058234/BDB058234.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058234/BDB058234.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50506038 EC50 49 nM High DOI: 10.1016/j.ejmech.2019.111842
PMID: 31727470 		1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50506038 EC50 49 nM High DOI: 10.7270/Q2154N8M
PMID: 36274276 		1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50506038 Kd 0.13 nM Very high DOI: 10.1016/j.ejmech.2019.111842
PMID: 31727470 		1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50506038 Kd 0.13 nM Very high DOI: 10.7270/Q2154N8M
PMID: 36274276 		1