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BDBM50603533

E3L062553
Internal ID: BDB062553
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB062553/BDB062553.sdf
Basic Properties
Compound ID
E3L062553
Internal ID
BDB062553
Molecular formula
C14H11N3O3
Molecular weight
269.260000
Exact mass
269.080041
XLogP
1.4213
TPSA
70.5400
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
NKFZXASNERKRGI-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc(-c2nc3ccccn3[n+]2[O-])cc1
Aliases
BDBM50603533 (preferred) Methyl 4-(3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-yl)benzoate (source_name) BDBM50603533 (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:BDBM50603533 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50603533 Open - 10.7270/Q2BP06WR PMID: 35123295
PubChem CID168271069 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(-c2nc3ccccn3[n+]2[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062553/BDB062553.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062553/BDB062553.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062553/BDB062553.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062553/BDB062553.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062553/BDB062553.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50603533 EC50 >10000 nM Low DOI: 10.7270/Q2BP06WR
PMID: 35123295 		1