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BDBM50259405

E3L050075
Internal ID: BDB050075
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB050075/BDB050075.sdf
Basic Properties
Compound ID
E3L050075
Internal ID
BDB050075
Molecular formula
C13H9ClN4O
Molecular weight
272.695000
Exact mass
272.046489
XLogP
2.8578
TPSA
62.7800
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 730.00000000 nM
1 activity record(s) imported
InChIKey
WSUWIXYPBRLNOT-FRKPEAEDSA-N
SMILES
O/N=C/c1cccc(-c2cnc3ccc(Cl)nn23)c1
Aliases
BDBM50259405 (preferred) (NE)-N-[[3-(6-chloroimidazo[1,2-b]pyridazin-3-yl)phenyl]methylidene]hydroxylamine (source_name) BDBM50259405 (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:BDBM50259405 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259405 Open - 10.1016/j.ejmech.2016.09.064 PMID: 27721154
PubChem CID137649318 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O/N=C/c1cccc(-c2cnc3ccc(Cl)nn23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050075/BDB050075.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050075/BDB050075.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050075/BDB050075.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050075/BDB050075.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050075/BDB050075.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:BDBM50259405 IC50 730 nM Moderate DOI: 10.1016/j.ejmech.2016.09.064
PMID: 27721154 		1