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BDBM50594807

E3L062225
Internal ID: BDB062225
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB062225/BDB062225.sdf
Basic Properties
Compound ID
E3L062225
Internal ID
BDB062225
Molecular formula
C18H15N3O3
Molecular weight
321.336000
Exact mass
321.111341
XLogP
2.7442
TPSA
71.9500
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 1600.00000000 nM
1 activity record(s) imported
InChIKey
XEKHAAGMBNNNBX-WJDWOHSUSA-N
SMILES
C/C(=C1/N=C(Nc2ccccc2)NC1=O)c1ccc2c(c1)OCO2
Aliases
BDBM50594807 (preferred) (4Z)-2-anilino-4-[1-(1,3-benzodioxol-5-yl)ethylidene]-1H-imidazol-5-one (source_name) BDBM50594807 (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:BDBM50594807 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594807 Open - 10.7270/Q2FN1B7V PMID: 34928152
PubChem CID168278697 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C(=C1/N=C(Nc2ccccc2)NC1=O)c1ccc2c(c1)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062225/BDB062225.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062225/BDB062225.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062225/BDB062225.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062225/BDB062225.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062225/BDB062225.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:BDBM50594807 IC50 1600 nM Low DOI: 10.7270/Q2FN1B7V
PMID: 34928152 		1