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BDBM50347748

E3L053423
Internal ID: BDB053423
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB053423/BDB053423.sdf
Basic Properties
Compound ID
E3L053423
Internal ID
BDB053423
Molecular formula
C18H13N3O5
Molecular weight
351.318000
Exact mass
351.085521
XLogP
2.0828
TPSA
90.4100
HBA / HBD
7 / 2
Rotatable bonds
2
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
QKACFWBQLNCAPU-UHFFFAOYSA-N
SMILES
O=C1NC(Nc2ccc3c(c2)OCO3)=NC1=Cc1ccc2c(c1)OCO2
Aliases
BDBM50347748 (preferred) 2-(1,3-benzodioxol-5-ylamino)-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one (source_name) BDBM50347748 (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:BDBM50347748 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50347748 Open - 10.1021/jm200274d PMID: 21615147
PubChem CID137156451 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(Nc2ccc3c(c2)OCO3)=NC1=Cc1ccc2c(c1)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053423/BDB053423.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053423/BDB053423.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053423/BDB053423.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053423/BDB053423.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053423/BDB053423.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:BDBM50347748 IC50 40 nM High DOI: 10.1021/jm200274d
PMID: 21615147 		1