< Back to small molecule database

BDBM50594812

E3L062229
Internal ID: BDB062229
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB062229/BDB062229.sdf
Basic Properties
Compound ID
E3L062229
Internal ID
BDB062229
Molecular formula
C23H17N3O3
Molecular weight
383.407000
Exact mass
383.126991
XLogP
4.0211
TPSA
71.9500
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 4200.00000000 nM
1 activity record(s) imported
InChIKey
LHFZBEVYEKAPDN-UNOMPAQXSA-N
SMILES
O=C1NC(Nc2ccc(-c3ccccc3)cc2)=N/C1=C\c1ccc2c(c1)OCO2
Aliases
BDBM50594812 (preferred) (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-phenylanilino)-1H-imidazol-5-one (source_name) BDBM50594812 (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:BDBM50594812 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594812 Open - 10.7270/Q2FN1B7V PMID: 34928152
PubChem CID168276010 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(Nc2ccc(-c3ccccc3)cc2)=N/C1=C\c1ccc2c(c1)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062229/BDB062229.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062229/BDB062229.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062229/BDB062229.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062229/BDB062229.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062229/BDB062229.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:BDBM50594812 IC50 4200 nM Low DOI: 10.7270/Q2FN1B7V
PMID: 34928152 		1