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BDBM50347743

E3L053418
Internal ID: BDB053418
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB053418/BDB053418.sdf
Basic Properties
Compound ID
E3L053418
Internal ID
BDB053418
Molecular formula
C13H13N3O3
Molecular weight
259.265000
Exact mass
259.095691
XLogP
0.8515
TPSA
71.9500
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 160.00000000 nM
2 activity record(s) imported
InChIKey
MIEPXFZAJZPNFG-UHFFFAOYSA-N
SMILES
CCNC1=NC(=Cc2ccc3c(c2)OCO3)C(=O)N1
Aliases
BDBM50347743 (preferred) 5-(1,3-Benzodioxol-5-ylmethylidene)-2-ethyliminoimidazolidin-4-one (source_name) BDBM50347743 (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:BDBM50347743 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50347743 Open - 10.1021/jm200274d; 10.7270/Q2FN1B7V PMID: 21615147; 34928152
PubChem CID136653046 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC1=NC(=Cc2ccc3c(c2)OCO3)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053418/BDB053418.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053418/BDB053418.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053418/BDB053418.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053418/BDB053418.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053418/BDB053418.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:BDBM50347743 IC50 190 nM Moderate DOI: 10.7270/Q2FN1B7V
PMID: 34928152 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50347743 IC50 160 nM Moderate DOI: 10.1021/jm200274d
PMID: 21615147 		1