< Back to small molecule database

1-[(4-Methoxyphenyl)-pyridin-2-ylmethyl]benzotriazole

E3L060527
Internal ID: BDB060527
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB060527/BDB060527.sdf
Basic Properties
Compound ID
E3L060527
Internal ID
BDB060527
Molecular formula
C19H16N4O
Molecular weight
316.364000
Exact mass
316.132411
XLogP
3.4726
TPSA
52.8300
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
EC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
GTHVDILDEHRLKX-UHFFFAOYSA-N
SMILES
COc1ccc(C(c2ccccn2)n2nnc3ccccc32)cc1
Aliases
BDBM50556475 (preferred) 1-[(4-Methoxyphenyl)-pyridin-2-ylmethyl]benzotriazole (source_name) BDBM50556475 (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:BDBM50556475 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50556475 Open - 10.1016/j.ejmech.2020.112777 PMID: 32971427
PubChem CID162661490 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(c2ccccn2)n2nnc3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060527/BDB060527.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060527/BDB060527.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060527/BDB060527.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060527/BDB060527.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060527/BDB060527.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50556475 EC50 >100000 nM Low DOI: 10.1016/j.ejmech.2020.112777
PMID: 32971427 		1