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BDBM50259558

E3L050155
Internal ID: BDB050155
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB050155/BDB050155.sdf
Basic Properties
Compound ID
E3L050155
Internal ID
BDB050155
Molecular formula
C15H13ClN4O2
Molecular weight
316.748000
Exact mass
316.072703
XLogP
3.6181
TPSA
68.5200
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 1600.00000000 nM
1 activity record(s) imported
InChIKey
DZYTUBQFYNVYGA-UHFFFAOYSA-N
SMILES
CCOC(=O)Nc1ccc2ncc(-c3cccc(Cl)c3)n2n1
Aliases
BDBM50259558 (preferred) ethyl N-[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]carbamate (source_name) BDBM50259558 (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:BDBM50259558 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259558 Open - 10.1016/j.ejmech.2016.09.064 PMID: 27721154
PubChem CID137652047 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)Nc1ccc2ncc(-c3cccc(Cl)c3)n2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050155/BDB050155.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050155/BDB050155.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050155/BDB050155.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050155/BDB050155.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050155/BDB050155.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:BDBM50259558 IC50 1600 nM Low DOI: 10.1016/j.ejmech.2016.09.064
PMID: 27721154 		1