< Back to small molecule database

BDBM50594776

E3L062195
Internal ID: BDB062195
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB062195/BDB062195.sdf
Basic Properties
Compound ID
E3L062195
Internal ID
BDB062195
Molecular formula
C18H15N3O3
Molecular weight
321.336000
Exact mass
321.111341
XLogP
2.3784
TPSA
63.1600
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 320.00000000 nM
1 activity record(s) imported
InChIKey
NAYXGFSGXGZZCZ-ZROIWOOFSA-N
SMILES
CN(C1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1)c1ccccc1
Aliases
BDBM50594776 (preferred) (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(N-methylanilino)-1H-imidazol-5-one (source_name) BDBM50594776 (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:BDBM50594776 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594776 Open - 10.7270/Q2FN1B7V PMID: 34928152
PubChem CID156484018 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062195/BDB062195.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062195/BDB062195.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062195/BDB062195.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062195/BDB062195.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062195/BDB062195.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:BDBM50594776 IC50 320 nM Moderate DOI: 10.7270/Q2FN1B7V
PMID: 34928152 		1