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BDBM50259474

E3L050138
Internal ID: BDB050138
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB050138/BDB050138.sdf
Basic Properties
Compound ID
E3L050138
Internal ID
BDB050138
Molecular formula
C15H18N6OS
Molecular weight
330.417000
Exact mass
330.126280
XLogP
2.0910
TPSA
88.2300
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
HHTIJHCFCZBRNC-JTQLQIEISA-N
SMILES
CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(SC)n3)n2n1
Aliases
BDBM50259474 (preferred) (2S)-2-[[3-(2-methylsulfanylpyrimidin-4-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol (source_name) BDBM50259474 (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:BDBM50259474 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259474 Open - 10.1016/j.ejmech.2016.09.064 PMID: 27721154
PubChem CID137653446 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(SC)n3)n2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050138/BDB050138.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050138/BDB050138.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050138/BDB050138.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050138/BDB050138.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050138/BDB050138.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:BDBM50259474 IC50 >10000 nM Low DOI: 10.1016/j.ejmech.2016.09.064
PMID: 27721154 		1