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BDBM50594781

E3L062200
Internal ID: BDB062200
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB062200/BDB062200.sdf
Basic Properties
Compound ID
E3L062200
Internal ID
BDB062200
Molecular formula
C16H18N4O3
Molecular weight
314.345000
Exact mass
314.137890
XLogP
0.5836
TPSA
83.9800
HBA / HBD
6 / 3
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 250.00000000 nM
1 activity record(s) imported
InChIKey
QGGNWMQODZFHNG-GHXNOFRVSA-N
SMILES
O=C1NC(NC2CCNCC2)=N/C1=C\c1ccc2c(c1)OCO2
Aliases
BDBM50594781 (preferred) (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-4-yliminoimidazolidin-4-one (source_name) BDBM50594781 (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:BDBM50594781 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594781 Open - 10.7270/Q2FN1B7V PMID: 34928152
PubChem CID168287448 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(NC2CCNCC2)=N/C1=C\c1ccc2c(c1)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062200/BDB062200.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062200/BDB062200.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062200/BDB062200.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062200/BDB062200.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062200/BDB062200.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:BDBM50594781 IC50 250 nM Moderate DOI: 10.7270/Q2FN1B7V
PMID: 34928152 		1