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BDBM50259553

E3L050153
Internal ID: BDB050153
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB050153/BDB050153.sdf
Basic Properties
Compound ID
E3L050153
Internal ID
BDB050153
Molecular formula
C16H19N5O
Molecular weight
297.362000
Exact mass
297.158960
XLogP
2.2201
TPSA
75.3400
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 190.00000000 nM
1 activity record(s) imported
InChIKey
VBYRFFCBZNEHAL-CYBMUJFWSA-N
SMILES
CC(C)[C@@H](CO)Nc1ccc2ncc(-c3cccnc3)n2n1
Aliases
BDBM50259553 (preferred) (2S)-3-methyl-2-[(3-pyridin-3-ylimidazo[1,2-b]pyridazin-6-yl)amino]butan-1-ol (source_name) BDBM50259553 (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:BDBM50259553 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259553 Open - 10.1016/j.ejmech.2016.09.064 PMID: 27721154
PubChem CID137640811 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@@H](CO)Nc1ccc2ncc(-c3cccnc3)n2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050153/BDB050153.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050153/BDB050153.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050153/BDB050153.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050153/BDB050153.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050153/BDB050153.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:BDBM50259553 IC50 190 nM Moderate DOI: 10.1016/j.ejmech.2016.09.064
PMID: 27721154 		1