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BDBM50259518

E3L050143
Internal ID: BDB050143
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB050143/BDB050143.sdf
Basic Properties
Compound ID
E3L050143
Internal ID
BDB050143
Molecular formula
C11H10N6O
Molecular weight
242.242000
Exact mass
242.091609
XLogP
0.7771
TPSA
91.2200
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 1400.00000000 nM
1 activity record(s) imported
InChIKey
XLUOKXQFFGFGNB-UHFFFAOYSA-N
SMILES
COc1ccc2ncc(-c3ccnc(N)n3)n2n1
Aliases
BDBM50259518 (preferred) 4-(6-Methoxyimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-amine (source_name) BDBM50259518 (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:BDBM50259518 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259518 Open - 10.1016/j.ejmech.2016.09.064 PMID: 27721154
PubChem CID137651668 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2ncc(-c3ccnc(N)n3)n2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050143/BDB050143.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050143/BDB050143.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050143/BDB050143.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050143/BDB050143.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050143/BDB050143.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:BDBM50259518 IC50 1400 nM Low DOI: 10.1016/j.ejmech.2016.09.064
PMID: 27721154 		1