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BDBM50594772

E3L062191
Internal ID: BDB062191
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB062191/BDB062191.sdf
Basic Properties
Compound ID
E3L062191
Internal ID
BDB062191
Molecular formula
C14H14N2O3S
Molecular weight
290.344000
Exact mass
290.072513
XLogP
2.3373
TPSA
51.1300
HBA / HBD
5 / 0
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 340.00000000 nM
1 activity record(s) imported
InChIKey
NZMFVJNZGKELJC-POHAHGRESA-N
SMILES
CCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
Aliases
BDBM50594772 (preferred) (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-ethylsulfanyl-3-methylimidazol-4-one (source_name) BDBM50594772 (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:BDBM50594772 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594772 Open - 10.7270/Q2FN1B7V PMID: 34928152
PubChem CID44138246 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062191/BDB062191.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062191/BDB062191.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062191/BDB062191.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062191/BDB062191.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062191/BDB062191.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:BDBM50594772 IC50 340 nM Moderate DOI: 10.7270/Q2FN1B7V
PMID: 34928152 		1