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3-(1H-indol-5-yl)-6-methoxyimidazo[1,2-b]pyridazine

E3L050058
Internal ID: BDB050058
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB050058/BDB050058.sdf
Basic Properties
Compound ID
E3L050058
Internal ID
BDB050058
Molecular formula
C15H12N4O
Molecular weight
264.288000
Exact mass
264.101111
XLogP
2.8862
TPSA
55.2100
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 320.00000000 nM
1 activity record(s) imported
InChIKey
HTNKXRHQVGPWRO-UHFFFAOYSA-N
SMILES
COc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
Aliases
BDBM50259319 (preferred) 3-(1H-indol-5-yl)-6-methoxyimidazo[1,2-b]pyridazine (source_name) BDBM50259319 (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:BDBM50259319 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259319 Open - 10.1016/j.ejmech.2016.09.064 PMID: 27721154
PubChem CID137651314 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050058/BDB050058.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050058/BDB050058.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050058/BDB050058.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050058/BDB050058.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050058/BDB050058.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:BDBM50259319 IC50 320 nM Moderate DOI: 10.1016/j.ejmech.2016.09.064
PMID: 27721154 		1