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3-(1,3-Benzodioxol-5-ylmethylene)dihydro-2(3H)-furanone

E3L046944
Internal ID: BDB046944
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB046944/BDB046944.sdf
Basic Properties
Compound ID
E3L046944
Internal ID
BDB046944
Molecular formula
C12H10O4
Molecular weight
218.208000
Exact mass
218.057909
XLogP
1.7456
TPSA
44.7600
HBA / HBD
4 / 0
Rotatable bonds
1
Heavy atoms / rings
16 / 3
Activity summary
IC50 unknown 990.00000000 nM
1 activity record(s) imported
InChIKey
UZLHPXPKYRQXJV-WEVVVXLNSA-N
SMILES
O=C1OCC/C1=C\c1ccc2c(c1)OCO2
Aliases
BDBM50154346 (preferred) 3-(1,3-Benzodioxol-5-ylmethylene)dihydro-2(3H)-furanone (source_name) BDBM50154346 (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:BDBM50154346 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50154346 Open - 10.1016/j.ejmech.2016.02.017 PMID: 26896709
PubChem CID5930298 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1OCC/C1=C\c1ccc2c(c1)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046944/BDB046944.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046944/BDB046944.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046944/BDB046944.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046944/BDB046944.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046944/BDB046944.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:BDBM50154346 IC50 990 nM Moderate DOI: 10.1016/j.ejmech.2016.02.017
PMID: 26896709 		1