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3-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)aniline

E3L050073
Internal ID: BDB050073
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB050073/BDB050073.sdf
Basic Properties
Compound ID
E3L050073
Internal ID
BDB050073
Molecular formula
C12H9ClN4
Molecular weight
244.685000
Exact mass
244.051574
XLogP
2.6319
TPSA
56.2100
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 7000.00000000 nM
1 activity record(s) imported
InChIKey
QPIYTIVQAQQCFP-UHFFFAOYSA-N
SMILES
Nc1cccc(-c2cnc3ccc(Cl)nn23)c1
Aliases
BDBM50259363 (preferred) 3-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)aniline (source_name) BDBM50259363 (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:BDBM50259363 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259363 Open - 10.1016/j.ejmech.2016.09.064 PMID: 27721154
PubChem CID58857683 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cccc(-c2cnc3ccc(Cl)nn23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050073/BDB050073.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050073/BDB050073.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050073/BDB050073.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050073/BDB050073.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050073/BDB050073.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:BDBM50259363 IC50 7000 nM Low DOI: 10.1016/j.ejmech.2016.09.064
PMID: 27721154 		1