< Back to small molecule database

BDBM50594779

E3L062198
Internal ID: BDB062198
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB062198/BDB062198.sdf
Basic Properties
Compound ID
E3L062198
Internal ID
BDB062198
Molecular formula
C16H17N3O3
Molecular weight
299.330000
Exact mass
299.126991
XLogP
1.7279
TPSA
63.1600
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 220.00000000 nM
1 activity record(s) imported
InChIKey
MEKFXUFACKZUCV-WQLSENKSSA-N
SMILES
O=C1NC(N2CCCCC2)=N/C1=C\c1ccc2c(c1)OCO2
Aliases
BDBM50594779 (preferred) 5-[(E)-1,3-benzodioxol-5-ylmethylidene]-2-piperidino-3,5-dihydro-4H-imidazol-4-one (source_name) BDBM50594779 (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:BDBM50594779 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594779 Open - 10.7270/Q2FN1B7V PMID: 34928152
PubChem CID135854229 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(N2CCCCC2)=N/C1=C\c1ccc2c(c1)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062198/BDB062198.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062198/BDB062198.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062198/BDB062198.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062198/BDB062198.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062198/BDB062198.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:BDBM50594779 IC50 220 nM Moderate DOI: 10.7270/Q2FN1B7V
PMID: 34928152 		1