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5-(6-Quinoxalinylmethylidene)thiazolidine-2,4-dione

E3L052665
Internal ID: BDB052665
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB052665/BDB052665.sdf
Basic Properties
Compound ID
E3L052665
Internal ID
BDB052665
Molecular formula
C12H7N3O2S
Molecular weight
257.274000
Exact mass
257.025897
XLogP
1.9537
TPSA
71.9500
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
SQWZFLMPDUSYGV-UHFFFAOYSA-N
SMILES
O=C1NC(=O)C(=Cc2ccc3nccnc3c2)S1
Aliases
BDBM50324735 (preferred) 5-(6-Quinoxalinylmethylidene)thiazolidine-2,4-dione (source_name) BDBM50324735 (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:BDBM50324735 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50324735 Open - 10.1016/j.ejmech.2016.02.017 PMID: 26896709
PubChem CID24906273 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)C(=Cc2ccc3nccnc3c2)S1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052665/BDB052665.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052665/BDB052665.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052665/BDB052665.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052665/BDB052665.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052665/BDB052665.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:BDBM50324735 IC50 100 nM High DOI: 10.1016/j.ejmech.2016.02.017
PMID: 26896709 		1