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

E3L050067
Internal ID: BDB050067
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB050067/BDB050067.sdf
Basic Properties
Compound ID
E3L050067
Internal ID
BDB050067
Molecular formula
C14H9ClN4
Molecular weight
268.707000
Exact mass
268.051574
XLogP
3.5310
TPSA
45.9800
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
19 / 4
Activity summary
IC50 unknown 610.00000000 nM
1 activity record(s) imported
InChIKey
GQHOZRVWFHUSGK-UHFFFAOYSA-N
SMILES
Clc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
Aliases
BDBM50259357 (preferred) 6-chloro-3-(1H-indol-5-yl)imidazo[1,2-b]pyridazine (source_name) BDBM50259357 (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:BDBM50259357 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259357 Open - 10.1016/j.ejmech.2016.09.064 PMID: 27721154
PubChem CID90388565 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050067/BDB050067.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050067/BDB050067.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050067/BDB050067.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050067/BDB050067.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050067/BDB050067.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:BDBM50259357 IC50 610 nM Moderate DOI: 10.1016/j.ejmech.2016.09.064
PMID: 27721154 		1