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2,8-Dibromo-3,7-dichlorodibenzo-p-dioxin

E3L055342
Internal ID: BDB055342
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB055342/BDB055342.sdf
Basic Properties
Compound ID
E3L055342
Internal ID
BDB055342
Molecular formula
C12H4Br2Cl2O2
Molecular weight
410.876000
Exact mass
407.795509
XLogP
6.4164
TPSA
18.4600
HBA / HBD
2 / 0
Rotatable bonds
0
Heavy atoms / rings
18 / 3
Activity summary
EC50 unknown 0.44700000 nM
1 activity record(s) imported
InChIKey
MYVLLYZAJKDZST-UHFFFAOYSA-N
SMILES
Clc1cc2c(cc1Br)Oc1cc(Br)c(Cl)cc1O2
Aliases
BDBM50408372 (preferred) 2,8-Dibromo-3,7-dichlorodibenzo-p-dioxin (source_name) BDBM50408372 (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:BDBM50408372 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50408372 Open - 10.1021/jm970488n PMID: 9435905
PubChem CID176111 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1cc2c(cc1Br)Oc1cc(Br)c(Cl)cc1O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055342/BDB055342.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055342/BDB055342.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055342/BDB055342.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055342/BDB055342.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055342/BDB055342.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50408372 EC50 0.447 nM Very high DOI: 10.1021/jm970488n
PMID: 9435905 		1