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BDBM50443639

E3L056433
Internal ID: BDB056433
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB056433/BDB056433.sdf
Basic Properties
Compound ID
E3L056433
Internal ID
BDB056433
Molecular formula
C23H26N4O6
Molecular weight
454.483000
Exact mass
454.185235
XLogP
1.7248
TPSA
125.6600
HBA / HBD
9 / 3
Rotatable bonds
11
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 150.00000000 nM
1 activity record(s) imported
InChIKey
LZUJDIWVWSRLRQ-UHFFFAOYSA-N
SMILES
NCCOCCOCCOc1ccc(NC2=NC(=Cc3ccc4c(c3)OCO4)C(=O)N2)cc1
Aliases
BDBM50443639 (preferred) BDBM50443639 (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:BDBM50443639 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50443639 Open - 10.1016/j.ejmech.2013.01.035 PMID: 23454515
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCOCCOCCOc1ccc(NC2=NC(=Cc3ccc4c(c3)OCO4)C(=O)N2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056433/BDB056433.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056433/BDB056433.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056433/BDB056433.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056433/BDB056433.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056433/BDB056433.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:BDBM50443639 IC50 150 nM Moderate DOI: 10.1016/j.ejmech.2013.01.035
PMID: 23454515 		1