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1-[(4-Methoxyphenyl)-pyridin-2-ylmethyl]naphthalen-2-ol

E3L060529
Internal ID: BDB060529
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB060529/BDB060529.sdf
Basic Properties
Compound ID
E3L060529
Internal ID
BDB060529
Molecular formula
C23H19NO2
Molecular weight
341.410000
Exact mass
341.141579
XLogP
5.1292
TPSA
42.3500
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
EC50 unknown 53620.00000000 nM
1 activity record(s) imported
InChIKey
WZFQALZRNFYXQT-UHFFFAOYSA-N
SMILES
COc1ccc(C(c2ccccn2)c2c(O)ccc3ccccc23)cc1
Aliases
BDBM50556477 (preferred) 1-[(4-Methoxyphenyl)-pyridin-2-ylmethyl]naphthalen-2-ol (source_name) BDBM50556477 (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:BDBM50556477 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50556477 Open - 10.1016/j.ejmech.2020.112777 PMID: 32971427
PubChem CID162655301 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(c2ccccn2)c2c(O)ccc3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060529/BDB060529.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060529/BDB060529.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060529/BDB060529.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060529/BDB060529.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060529/BDB060529.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50556477 EC50 53620 nM Low DOI: 10.1016/j.ejmech.2020.112777
PMID: 32971427 		1