< Back to small molecule database

BDBM50628111

E3L064061
Internal ID: BDB064061
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB064061/BDB064061.sdf
Basic Properties
Compound ID
E3L064061
Internal ID
BDB064061
Molecular formula
C14H10BrN3O3
Molecular weight
348.156000
Exact mass
346.990553
XLogP
3.8318
TPSA
76.7600
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
EC50 unknown 3400.00000000 nM
1 activity record(s) imported
InChIKey
YJBRLBOOAOAIGW-UHFFFAOYSA-N
SMILES
Cc1ccc([N+](=O)[O-])c2c1NC(c1ccc(Br)cc1)=NO2
Aliases
BDBM50628111 (preferred) 3-(4-bromophenyl)-5-methyl-8-nitro-2H-1,2,4-benzoxadiazine (source_name) BDBM50628111 (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:BDBM50628111 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50628111 Open - 10.1016/j.bmcl.2023.129383 PMID: 37348572
PubChem CID847399 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc([N+](=O)[O-])c2c1NC(c1ccc(Br)cc1)=NO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064061/BDB064061.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064061/BDB064061.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064061/BDB064061.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064061/BDB064061.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064061/BDB064061.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50628111 EC50 3400 nM Low DOI: 10.1016/j.bmcl.2023.129383
PMID: 37348572 		1