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BDBM50594808

E3L062226
Internal ID: BDB062226
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB062226/BDB062226.sdf
Basic Properties
Compound ID
E3L062226
Internal ID
BDB062226
Molecular formula
C17H12N2O3S
Molecular weight
324.361000
Exact mass
324.056863
XLogP
3.4977
TPSA
59.9200
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
YASSUQGNEXYLNC-DHDCSXOGSA-N
SMILES
O=C1N=C(Nc2ccccc2)S/C1=C\c1ccc2c(c1)OCO2
Aliases
BDBM50594808 (preferred) (2E,5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(phenylimino)-1,3-thiazolidin-4-one (source_name) BDBM50594808 (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:BDBM50594808 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594808 Open - 10.7270/Q2FN1B7V PMID: 34928152
PubChem CID135435834 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1N=C(Nc2ccccc2)S/C1=C\c1ccc2c(c1)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062226/BDB062226.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062226/BDB062226.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062226/BDB062226.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062226/BDB062226.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062226/BDB062226.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:BDBM50594808 IC50 >10000 nM Low DOI: 10.7270/Q2FN1B7V
PMID: 34928152 		1