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BDBM50556466

E3L060518
Internal ID: BDB060518
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB060518/BDB060518.sdf
Basic Properties
Compound ID
E3L060518
Internal ID
BDB060518
Molecular formula
C21H19NO3
Molecular weight
333.387000
Exact mass
333.136493
XLogP
3.7339
TPSA
53.2400
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
EC50 > 200000.00000000 nM
1 activity record(s) imported
InChIKey
PAMRMPJHNGJWRO-UHFFFAOYSA-N
SMILES
CC(=O)Oc1ccc(C(c2ccc(C)cc2)c2cccc[n+]2[O-])cc1
Aliases
BDBM50556466 (preferred) [4-[(4-Methylphenyl)-(1-oxidopyridin-1-ium-2-yl)methyl]phenyl] acetate (source_name) BDBM50556466 (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:BDBM50556466 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50556466 Open - 10.1016/j.ejmech.2020.112777 PMID: 32971427
PubChem CID162650456 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Oc1ccc(C(c2ccc(C)cc2)c2cccc[n+]2[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060518/BDB060518.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060518/BDB060518.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060518/BDB060518.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060518/BDB060518.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060518/BDB060518.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50556466 EC50 >200000 nM Low DOI: 10.1016/j.ejmech.2020.112777
PMID: 32971427 		1