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BDBM50603551

E3L062571
Internal ID: BDB062571
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB062571/BDB062571.sdf
Basic Properties
Compound ID
E3L062571
Internal ID
BDB062571
Molecular formula
C13H7BrF3N3
Molecular weight
342.118000
Exact mass
340.977544
XLogP
4.1776
TPSA
30.1900
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
20 / 3
Activity summary
EC50 unknown 0.44000000 nM
1 activity record(s) imported
InChIKey
NBDVEQLTYXRWJV-UHFFFAOYSA-N
SMILES
FC(F)(F)c1ccc(-c2nc3ccc(Br)cn3n2)cc1
Aliases
BDBM50603551 (preferred) 6-Bromo-2-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine (source_name) BDBM50603551 (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:BDBM50603551 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50603551 Open - 10.7270/Q2BP06WR PMID: 35123295
PubChem CID168290165 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1ccc(-c2nc3ccc(Br)cn3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062571/BDB062571.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062571/BDB062571.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062571/BDB062571.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062571/BDB062571.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062571/BDB062571.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50603551 EC50 0.44 nM Very high DOI: 10.7270/Q2BP06WR
PMID: 35123295 		1