< Back to small molecule database

3-(6-Fluoroimidazo[1,2-b]pyridazin-3-yl)benzaldehyde

E3L050059
Internal ID: BDB050059
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB050059/BDB050059.sdf
Basic Properties
Compound ID
E3L050059
Internal ID
BDB050059
Molecular formula
C13H8FN3O
Molecular weight
241.225000
Exact mass
241.065140
XLogP
2.3479
TPSA
47.2600
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
WSIMQBVAVXJVGA-UHFFFAOYSA-N
SMILES
O=Cc1cccc(-c2cnc3ccc(F)nn23)c1
Aliases
BDBM50259326 (preferred) 3-(6-Fluoroimidazo[1,2-b]pyridazin-3-yl)benzaldehyde (source_name) BDBM50259326 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92630 DYRK2
Dual specificity tyrosine-phosphorylation-regulated kinase 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50259326 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259326 Open - 10.1016/j.ejmech.2016.09.064 PMID: 27721154
PubChem CID137646673 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=Cc1cccc(-c2cnc3ccc(F)nn23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050059/BDB050059.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050059/BDB050059.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050059/BDB050059.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050059/BDB050059.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050059/BDB050059.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50259326 IC50 3000 nM Low DOI: 10.1016/j.ejmech.2016.09.064
PMID: 27721154 		1