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3-(4-Methoxy-benzylidene)-dihydro-furan-2-one

E3L046953
Internal ID: BDB046953
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB046953/BDB046953.sdf
Basic Properties
Compound ID
E3L046953
Internal ID
BDB046953
Molecular formula
C12H12O3
Molecular weight
204.225000
Exact mass
204.078644
XLogP
2.0255
TPSA
35.5300
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
15 / 2
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
MBSKMEQHKIKWQZ-CSKARUKUSA-N
SMILES
COc1ccc(/C=C2\CCOC2=O)cc1
Aliases
BDBM50154355 (preferred) 3-(4-Methoxy-benzylidene)-dihydro-furan-2-one (source_name) BDBM50154355 (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:BDBM50154355 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50154355 Open - 10.1016/j.ejmech.2016.02.017 PMID: 26896709
PubChem CID762415 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(/C=C2\CCOC2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046953/BDB046953.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046953/BDB046953.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046953/BDB046953.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046953/BDB046953.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046953/BDB046953.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:BDBM50154355 IC50 >10000 nM Low DOI: 10.1016/j.ejmech.2016.02.017
PMID: 26896709 		1