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3-(4-Methoxybenzylidene)tetrahydro-2H-pyran-2-one

E3L046951
Internal ID: BDB046951
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB046951/BDB046951.sdf
Basic Properties
Compound ID
E3L046951
Internal ID
BDB046951
Molecular formula
C13H14O3
Molecular weight
218.252000
Exact mass
218.094294
XLogP
2.4156
TPSA
35.5300
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
TZQCWGJVIDIVCF-PKNBQFBNSA-N
SMILES
COc1ccc(/C=C2\CCCOC2=O)cc1
Aliases
BDBM50154353 (preferred) 3-(4-Methoxybenzylidene)tetrahydro-2H-pyran-2-one (source_name) BDBM50154353 (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:BDBM50154353 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50154353 Open - 10.1016/j.ejmech.2016.02.017 PMID: 26896709
PubChem CID1237489 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(/C=C2\CCCOC2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046951/BDB046951.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046951/BDB046951.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046951/BDB046951.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046951/BDB046951.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046951/BDB046951.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:BDBM50154353 IC50 >10000 nM Low DOI: 10.1016/j.ejmech.2016.02.017
PMID: 26896709 		1