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BDBM50603558

E3L062578
Internal ID: BDB062578
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB062578/BDB062578.sdf
Basic Properties
Compound ID
E3L062578
Internal ID
BDB062578
Molecular formula
C12H7Br2N3
Molecular weight
353.017000
Exact mass
350.900671
XLogP
3.9213
TPSA
30.1900
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
EC50 unknown 625.00000000 nM
1 activity record(s) imported
InChIKey
GLSQJIRQQYNWTM-UHFFFAOYSA-N
SMILES
Brc1ccc(-c2nc3cc(Br)ccn3n2)cc1
Aliases
BDBM50603558 (preferred) 7-Bromo-2-(4-bromophenyl)-[1,2,4]triazolo[1,5-a]pyridine (source_name) BDBM50603558 (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:BDBM50603558 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50603558 Open - 10.7270/Q2BP06WR PMID: 35123295
PubChem CID168284805 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Brc1ccc(-c2nc3cc(Br)ccn3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062578/BDB062578.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062578/BDB062578.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062578/BDB062578.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062578/BDB062578.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062578/BDB062578.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50603558 EC50 625 nM Moderate DOI: 10.7270/Q2BP06WR
PMID: 35123295 		1