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BDBM50154351

E3L046949
Internal ID: BDB046949
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB046949/BDB046949.sdf
Basic Properties
Compound ID
E3L046949
Internal ID
BDB046949
Molecular formula
C11H9NO2S2
Molecular weight
251.332000
Exact mass
251.007471
XLogP
2.1840
TPSA
38.3300
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ORGCJYCWFZQEFX-RMKNXTFCSA-N
SMILES
COc1ccc(/C=C2/SC(=S)NC2=O)cc1
Aliases
BDBM50154351 (preferred) (5E)-2-mercapto-5-(4-methoxybenzylidene)-1,3-thiazol-4(5H)-one (source_name) BDBM50154351 (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:BDBM50154351 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50154351 Open - 10.1016/j.ejmech.2016.02.017 PMID: 26896709
PubChem CID1241605 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(/C=C2/SC(=S)NC2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046949/BDB046949.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046949/BDB046949.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046949/BDB046949.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046949/BDB046949.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046949/BDB046949.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:BDBM50154351 IC50 >10000 nM Low DOI: 10.1016/j.ejmech.2016.02.017
PMID: 26896709 		1