< Back to small molecule database

1,2,4-Trichlorodibenzo(b,e)(1,4)dioxin

E3L055313
Internal ID: BDB055313
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB055313/BDB055313.sdf
Basic Properties
Compound ID
E3L055313
Internal ID
BDB055313
Molecular formula
C12H5Cl3O2
Molecular weight
287.529000
Exact mass
285.935512
XLogP
5.5448
TPSA
18.4600
HBA / HBD
2 / 0
Rotatable bonds
0
Heavy atoms / rings
17 / 3
Activity summary
EC50 unknown 13000.00000000 nM
1 activity record(s) imported
InChIKey
HRVUKLBFRPWXPJ-UHFFFAOYSA-N
SMILES
Clc1cc(Cl)c2c(c1Cl)Oc1ccccc1O2
Aliases
BDBM50408335 (preferred) 1,2,4-Trichlorodibenzo(b,e)(1,4)dioxin (source_name) BDBM50408335 (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:BDBM50408335 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50408335 Open - 10.1021/jm970488n PMID: 9435905
PubChem CID38253 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1cc(Cl)c2c(c1Cl)Oc1ccccc1O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055313/BDB055313.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055313/BDB055313.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055313/BDB055313.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055313/BDB055313.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055313/BDB055313.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50408335 EC50 13000 nM Low DOI: 10.1021/jm970488n
PMID: 9435905 		1