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BDBM50154352

E3L046950
Internal ID: BDB046950
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB046950/BDB046950.sdf
Basic Properties
Compound ID
E3L046950
Internal ID
BDB046950
Molecular formula
C11H9NO3S
Molecular weight
235.264000
Exact mass
235.030314
XLogP
2.0191
TPSA
55.4000
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
IC50 unknown 9200.00000000 nM
1 activity record(s) imported
InChIKey
HGZJFYKLDIBVKD-TWGQIWQCSA-N
SMILES
COc1ccc(/C=C2\NC(=O)SC2=O)cc1
Aliases
BDBM50154352 (preferred) (4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,5-dione (source_name) BDBM50154352 (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:BDBM50154352 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50154352 Open - 10.1016/j.ejmech.2016.02.017 PMID: 26896709
PubChem CID19079253 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(/C=C2\NC(=O)SC2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046950/BDB046950.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046950/BDB046950.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046950/BDB046950.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046950/BDB046950.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046950/BDB046950.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:BDBM50154352 IC50 9200 nM Low DOI: 10.1016/j.ejmech.2016.02.017
PMID: 26896709 		1