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BDBM50347746

E3L053421
Internal ID: BDB053421
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB053421/BDB053421.sdf
Basic Properties
Compound ID
E3L053421
Internal ID
BDB053421
Molecular formula
C17H13N3O4
Molecular weight
323.308000
Exact mass
323.090606
XLogP
2.0597
TPSA
92.1800
HBA / HBD
6 / 3
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 11.00000000 nM
2 activity record(s) imported
InChIKey
VRGNMDTYOWQXQC-UHFFFAOYSA-N
SMILES
O=C1NC(Nc2ccc(O)cc2)=NC1=Cc1ccc2c(c1)OCO2
Aliases
BDBM50347746 (preferred) 4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-hydroxyanilino)-1H-imidazol-5-one (source_name) BDBM50347746 (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:BDBM50347746 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50347746 Open - 10.1021/jm200274d; 10.7270/Q2FN1B7V PMID: 21615147; 34928152
PubChem CID137158690 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(Nc2ccc(O)cc2)=NC1=Cc1ccc2c(c1)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053421/BDB053421.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053421/BDB053421.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053421/BDB053421.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053421/BDB053421.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053421/BDB053421.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:BDBM50347746 IC50 11 nM High DOI: 10.7270/Q2FN1B7V
PMID: 34928152 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50347746 IC50 60 nM High DOI: 10.1021/jm200274d
PMID: 21615147 		1