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BDBM50594775

E3L062194
Internal ID: BDB062194
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB062194/BDB062194.sdf
Basic Properties
Compound ID
E3L062194
Internal ID
BDB062194
Molecular formula
C11H9N3O3
Molecular weight
231.211000
Exact mass
231.064391
XLogP
0.2007
TPSA
85.9400
HBA / HBD
5 / 2
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 32.00000000 nM
1 activity record(s) imported
InChIKey
WKYMGORXOQPTTO-CLTKARDFSA-N
SMILES
NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
Aliases
BDBM50594775 (preferred) (4Z)-2-amino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one (source_name) BDBM50594775 (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:BDBM50594775 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594775 Open - 10.7270/Q2FN1B7V PMID: 34928152
PubChem CID166823787 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062194/BDB062194.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062194/BDB062194.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062194/BDB062194.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062194/BDB062194.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062194/BDB062194.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:BDBM50594775 IC50 32 nM High DOI: 10.7270/Q2FN1B7V
PMID: 34928152 		1