< Back to small molecule database

4-Chlorodibenzofuran

E3L055279
Internal ID: BDB055279
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB055279/BDB055279.sdf
Basic Properties
Compound ID
E3L055279
Internal ID
BDB055279
Molecular formula
C12H7ClO
Molecular weight
202.640000
Exact mass
202.018543
XLogP
4.2394
TPSA
13.1400
HBA / HBD
1 / 0
Rotatable bonds
0
Heavy atoms / rings
14 / 3
Activity summary
EC50 unknown 1000000.00000000 nM
1 activity record(s) imported
InChIKey
RHRYBWFAHXCUCR-UHFFFAOYSA-N
SMILES
Clc1cccc2c1oc1ccccc12
Aliases
BDBM50408289 (preferred) 4-Chlorodibenzofuran (source_name) BDBM50408289 (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:BDBM50408289 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50408289 Open - 10.1021/jm970488n PMID: 9435905
PubChem CID53154 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1cccc2c1oc1ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055279/BDB055279.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055279/BDB055279.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055279/BDB055279.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055279/BDB055279.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055279/BDB055279.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50408289 EC50 1000000 nM Low DOI: 10.1021/jm970488n
PMID: 9435905 		1