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BDBM50603539

E3L062559
Internal ID: BDB062559
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB062559/BDB062559.sdf
Basic Properties
Compound ID
E3L062559
Internal ID
BDB062559
Molecular formula
C12H7BrClN3O
Molecular weight
324.565000
Exact mass
322.946102
XLogP
3.0506
TPSA
44.2400
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
EC50 unknown 0.34000000 nM
1 activity record(s) imported
InChIKey
ZHHDPBPMHUGJCU-UHFFFAOYSA-N
SMILES
[O-][n+]1c(-c2ccc(Br)cc2)nc2ccc(Cl)cn21
Aliases
BDBM50603539 (preferred) 2-(4-Bromophenyl)-6-chloro-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium (source_name) BDBM50603539 (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:BDBM50603539 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50603539 Open - 10.7270/Q2BP06WR PMID: 35123295
PubChem CID30226470 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [O-][n+]1c(-c2ccc(Br)cc2)nc2ccc(Cl)cn21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062559/BDB062559.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062559/BDB062559.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062559/BDB062559.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062559/BDB062559.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062559/BDB062559.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50603539 EC50 0.34 nM Very high DOI: 10.7270/Q2BP06WR
PMID: 35123295 		1