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BDBM50603546

E3L062566
Internal ID: BDB062566
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB062566/BDB062566.sdf
Basic Properties
Compound ID
E3L062566
Internal ID
BDB062566
Molecular formula
C12H7BrFN3O
Molecular weight
308.110000
Exact mass
306.975652
XLogP
2.5363
TPSA
44.2400
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
EC50 unknown 83.00000000 nM
1 activity record(s) imported
InChIKey
NGJONMBCBVRZOY-UHFFFAOYSA-N
SMILES
[O-][n+]1c(-c2ccc(Br)cc2)nc2cc(F)ccn21
Aliases
BDBM50603546 (preferred) 2-(4-Bromophenyl)-7-fluoro-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium (source_name) BDBM50603546 (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:BDBM50603546 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50603546 Open - 10.7270/Q2BP06WR PMID: 35123295
PubChem CID168296550 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [O-][n+]1c(-c2ccc(Br)cc2)nc2cc(F)ccn21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062566/BDB062566.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062566/BDB062566.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062566/BDB062566.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062566/BDB062566.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062566/BDB062566.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50603546 EC50 83 nM High DOI: 10.7270/Q2BP06WR
PMID: 35123295 		1