E3Docker 2.0

2,3,3',4,4',5'-Hexachlorobiphenyl

E3L055326

Internal ID: BDB055326

Activity data available Local docking-ready structure

Dock with P35869

Structure

/e3_file/ligand_db/generated/BDB055326/BDB055326.sdf

Basic Properties

Compound ID

E3L055326

Internal ID

BDB055326

Molecular formula

C12H4Cl6

Molecular weight

360.882000

Exact mass

357.844416

XLogP

7.2740

TPSA

0.0000

HBA / HBD

0 / 0

Rotatable bonds

Heavy atoms / rings

18 / 2

Activity summary

EC50 unknown 5000.00000000 nM
1 activity record(s) imported

InChIKey

YTWXDQVNPCIEOX-UHFFFAOYSA-N

SMILES

Clc1cc(-c2ccc(Cl)c(Cl)c2Cl)cc(Cl)c1Cl

Aliases

BDBM50408354 (preferred) 2,3,3',4,4',5'-Hexachlorobiphenyl (source_name) BDBM50408354 (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:BDBM50408354	medium ; target=Aryl hydrocarbon receptor

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50408354	Open	-	10.1021/jm970488n PMID: 9435905
PubChem	CID50891	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Clc1cc(-c2ccc(Cl)c(Cl)c2Cl)cc(Cl)c1Cl	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055326/BDB055326.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055326/BDB055326.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055326/BDB055326.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055326/BDB055326.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055326/BDB055326.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aryl hydrocarbon receptor P35869 E3 ligase component	BindingDB:BDBM50408354	EC50	5000 nM	Low	DOI: 10.1021/jm970488n PMID: 9435905	1