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Pcb 114

E3L055332
Internal ID: BDB055332
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB055332/BDB055332.sdf
Basic Properties
Compound ID
E3L055332
Internal ID
BDB055332
Molecular formula
C12H5Cl5
Molecular weight
326.437000
Exact mass
323.883389
XLogP
6.6206
TPSA
0.0000
HBA / HBD
0 / 0
Rotatable bonds
1
Heavy atoms / rings
17 / 2
Activity summary
EC50 unknown 4102.00000000 nM
1 activity record(s) imported
InChIKey
SXZSFWHOSHAKMN-UHFFFAOYSA-N
SMILES
Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)cc1
Aliases
BDBM50408360 (preferred) Pcb 114 (source_name) BDBM50408360 (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:BDBM50408360 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50408360 Open - 10.1021/jm970488n PMID: 9435905
PubChem CID53036 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055332/BDB055332.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055332/BDB055332.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055332/BDB055332.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055332/BDB055332.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055332/BDB055332.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50408360 EC50 4102 nM Low DOI: 10.1021/jm970488n
PMID: 9435905 		1