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BDBM50154345

E3L046943
Internal ID: BDB046943
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB046943/BDB046943.sdf
Basic Properties
Compound ID
E3L046943
Internal ID
BDB046943
Molecular formula
C13H11NO2S
Molecular weight
245.303000
Exact mass
245.051050
XLogP
3.0151
TPSA
39.1900
HBA / HBD
4 / 0
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
MTQKRKLSQROTRY-BJMVGYQFSA-N
SMILES
CC1C/C(=C\c2ccc3ncsc3c2)C(=O)O1
Aliases
BDBM50154345 (preferred) (3E)-3-(1,3-benzothiazol-6-ylmethylidene)-5-methyloxolan-2-one (source_name) BDBM50154345 (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:BDBM50154345 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50154345 Open - 10.1016/j.ejmech.2016.02.017 PMID: 26896709
PubChem CID127030516 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1C/C(=C\c2ccc3ncsc3c2)C(=O)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046943/BDB046943.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046943/BDB046943.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046943/BDB046943.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046943/BDB046943.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046943/BDB046943.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:BDBM50154345 IC50 >10000 nM Low DOI: 10.1016/j.ejmech.2016.02.017
PMID: 26896709 		1