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BDBM50631309

E3L064268
Internal ID: BDB064268
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB064268/BDB064268.sdf
Basic Properties
Compound ID
E3L064268
Internal ID
BDB064268
Molecular formula
C12H11NO3S2
Molecular weight
281.358000
Exact mass
281.018035
XLogP
2.2797
TPSA
58.5600
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 46.00000000 nM
1 activity record(s) imported
InChIKey
BLHXTUCOFJOMCR-POHAHGRESA-N
SMILES
CCOc1cc(/C=C2\SC(=S)NC2=O)ccc1O
Aliases
BDBM50631309 (preferred) (5Z)-5-(3-ethoxy-4-hydroxybenzylidene)-2-sulfanyl-1,3-thiazol-4(5H)-one (source_name) BDBM50631309 (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:BDBM50631309 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631309 Open - 10.1021/acs.jmedchem.3c01626 PMID: 38033250
PubChem CID1389487 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(/C=C2\SC(=S)NC2=O)ccc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064268/BDB064268.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064268/BDB064268.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064268/BDB064268.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064268/BDB064268.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064268/BDB064268.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:BDBM50631309 IC50 46 nM High DOI: 10.1021/acs.jmedchem.3c01626
PMID: 38033250 		1