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BDBM50259334

E3L050063
Internal ID: BDB050063
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB050063/BDB050063.sdf
Basic Properties
Compound ID
E3L050063
Internal ID
BDB050063
Molecular formula
C12H11N5O2S
Molecular weight
289.320000
Exact mass
289.063346
XLogP
0.9323
TPSA
88.2600
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
DRJPJGLJJAOLKO-UHFFFAOYSA-N
SMILES
COc1ccc2ncc(-c3ccnc([S+](C)[O-])n3)n2n1
Aliases
BDBM50259334 (preferred) 6-Methoxy-3-(2-methylsulfinylpyrimidin-4-yl)imidazo[1,2-b]pyridazine (source_name) BDBM50259334 (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:BDBM50259334 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259334 Open - 10.1016/j.ejmech.2016.09.064 PMID: 27721154
PubChem CID137634818 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2ncc(-c3ccnc([S+](C)[O-])n3)n2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050063/BDB050063.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050063/BDB050063.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050063/BDB050063.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050063/BDB050063.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050063/BDB050063.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:BDBM50259334 IC50 >10000 nM Low DOI: 10.1016/j.ejmech.2016.09.064
PMID: 27721154 		1