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BDBM50347774

E3L053446
Internal ID: BDB053446
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB053446/BDB053446.sdf
Basic Properties
Compound ID
E3L053446
Internal ID
BDB053446
Molecular formula
C14H13N3O4
Molecular weight
287.275000
Exact mass
287.090606
XLogP
0.7203
TPSA
80.2300
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 5100.00000000 nM
1 activity record(s) imported
InChIKey
ALNRNLPKRKHAJQ-YHYXMXQVSA-N
SMILES
CC(=O)NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
Aliases
BDBM50347774 (preferred) N-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-5-oxoimidazol-2-yl]acetamide (source_name) BDBM50347774 (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:BDBM50347774 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50347774 Open - 10.1021/jm200274d PMID: 21615147
PubChem CID53308973 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053446/BDB053446.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053446/BDB053446.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053446/BDB053446.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053446/BDB053446.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053446/BDB053446.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:BDBM50347774 IC50 5100 nM Low DOI: 10.1021/jm200274d
PMID: 21615147 		1