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BDBM50603560

E3L062580
Internal ID: BDB062580
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB062580/BDB062580.sdf
Basic Properties
Compound ID
E3L062580
Internal ID
BDB062580
Molecular formula
C12H7BrFN3
Molecular weight
292.111000
Exact mass
290.980738
XLogP
3.2979
TPSA
30.1900
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
EC50 unknown 658.00000000 nM
1 activity record(s) imported
InChIKey
KBXVEWXFYBAEAO-UHFFFAOYSA-N
SMILES
Fc1ccc2nc(-c3ccc(Br)cc3)nn2c1
Aliases
BDBM50603560 (preferred) 2-(4-Bromophenyl)-6-fluoro-[1,2,4]triazolo[1,5-a]pyridine (source_name) BDBM50603560 (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:BDBM50603560 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50603560 Open - 10.7270/Q2BP06WR PMID: 35123295
PubChem CID168284392 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1ccc2nc(-c3ccc(Br)cc3)nn2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062580/BDB062580.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062580/BDB062580.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062580/BDB062580.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062580/BDB062580.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062580/BDB062580.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50603560 EC50 658 nM Moderate DOI: 10.7270/Q2BP06WR
PMID: 35123295 		1