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Pcb 77

E3L055329
Internal ID: BDB055329
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB055329/BDB055329.sdf
Basic Properties
Compound ID
E3L055329
Internal ID
BDB055329
Molecular formula
C12H6Cl4
Molecular weight
291.992000
Exact mass
289.922361
XLogP
5.9672
TPSA
0.0000
HBA / HBD
0 / 0
Rotatable bonds
1
Heavy atoms / rings
16 / 2
Activity summary
EC50 unknown 710.00000000 nM
1 activity record(s) imported
InChIKey
UQMGJOKDKOLIDP-UHFFFAOYSA-N
SMILES
Clc1ccc(-c2ccc(Cl)c(Cl)c2)cc1Cl
Aliases
BDBM50408357 (preferred) Pcb 77 (source_name) BDBM50408357 (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:BDBM50408357 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50408357 Open - 10.1021/jm970488n PMID: 9435905
PubChem CID36187 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc(-c2ccc(Cl)c(Cl)c2)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055329/BDB055329.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055329/BDB055329.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055329/BDB055329.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055329/BDB055329.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055329/BDB055329.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50408357 EC50 710 nM Moderate DOI: 10.1021/jm970488n
PMID: 9435905 		1