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Ethanol, 2-[2-(2-aminoethoxy)ethoxy]-

E3L056434
Internal ID: BDB056434
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB056434/BDB056434.sdf
Basic Properties
Compound ID
E3L056434
Internal ID
BDB056434
Molecular formula
C6H15NO3
Molecular weight
149.190000
Exact mass
149.105193
XLogP
-1.0294
TPSA
64.7100
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
10 / 0
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ASDQMECUMYIVBG-UHFFFAOYSA-N
SMILES
NCCOCCOCCO
Aliases
BDBM50443640 (preferred) Ethanol, 2-[2-(2-aminoethoxy)ethoxy]- (source_name) BDBM50443640 (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:BDBM50443640 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50443640 Open - 10.1016/j.ejmech.2013.01.035 PMID: 23454515
PubChem CID95875 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCOCCOCCO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056434/BDB056434.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056434/BDB056434.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056434/BDB056434.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056434/BDB056434.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056434/BDB056434.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:BDBM50443640 IC50 >10000 nM Low DOI: 10.1016/j.ejmech.2013.01.035
PMID: 23454515 		1