< Back to small molecule database

BDBM50347756

E3L053429
Internal ID: BDB053429
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB053429/BDB053429.sdf
Basic Properties
Compound ID
E3L053429
Internal ID
BDB053429
Molecular formula
C15H17N3O3
Molecular weight
287.319000
Exact mass
287.126991
XLogP
1.5838
TPSA
63.1600
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 95.00000000 nM
2 activity record(s) imported
InChIKey
SGWXBOBKZVIVOW-UHFFFAOYSA-N
SMILES
CCCNC1=NC(=Cc2ccc3c(c2)OCO3)C(=O)N1C
Aliases
BDBM50347756 (preferred) 5-(1,3-Benzodioxol-5-ylmethylidene)-3-methyl-2-propyliminoimidazolidin-4-one (source_name) BDBM50347756 (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:BDBM50347756 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50347756 Open - 10.1021/jm200274d; 10.7270/Q2FN1B7V PMID: 21615147; 34928152
PubChem CID136628274 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCNC1=NC(=Cc2ccc3c(c2)OCO3)C(=O)N1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053429/BDB053429.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053429/BDB053429.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053429/BDB053429.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053429/BDB053429.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053429/BDB053429.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:BDBM50347756 IC50 95 nM High DOI: 10.7270/Q2FN1B7V
PMID: 34928152 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50347756 IC50 550 nM Moderate DOI: 10.1021/jm200274d
PMID: 21615147 		1