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BDBM50443638

E3L056432
Internal ID: BDB056432
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB056432/BDB056432.sdf
Basic Properties
Compound ID
E3L056432
Internal ID
BDB056432
Molecular formula
C25H30N4O7
Molecular weight
498.536000
Exact mass
498.211449
XLogP
1.7414
TPSA
134.8900
HBA / HBD
10 / 3
Rotatable bonds
14
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 130.00000000 nM
1 activity record(s) imported
InChIKey
ZBYBDKHFLSHGBP-UHFFFAOYSA-N
SMILES
NCCOCCOCCOCCOc1ccc(NC2=NC(=Cc3ccc4c(c3)OCO4)C(=O)N2)cc1
Aliases
BDBM50443638 (preferred) 2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]anilino]-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one (source_name) BDBM50443638 (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:BDBM50443638 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50443638 Open - 10.1016/j.ejmech.2013.01.035 PMID: 23454515
PubChem CID168313936 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCOCCOCCOCCOc1ccc(NC2=NC(=Cc3ccc4c(c3)OCO4)C(=O)N2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056432/BDB056432.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056432/BDB056432.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056432/BDB056432.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056432/BDB056432.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056432/BDB056432.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:BDBM50443638 IC50 130 nM Moderate DOI: 10.1016/j.ejmech.2013.01.035
PMID: 23454515 		1