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BDBM50443637

E3L056431
Internal ID: BDB056431
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB056431/BDB056431.sdf
Basic Properties
Compound ID
E3L056431
Internal ID
BDB056431
Molecular formula
C22H26N4O4
Molecular weight
410.474000
Exact mass
410.195405
XLogP
1.9961
TPSA
107.2000
HBA / HBD
7 / 3
Rotatable bonds
11
Heavy atoms / rings
30 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
CQNULDWOIXHYFM-UHFFFAOYSA-N
SMILES
NCCOCCOCCOc1ccc(NC2=NC(=Cc3ccccc3)C(=O)N2)cc1
Aliases
BDBM50443637 (preferred) BDBM50443637 (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:BDBM50443637 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50443637 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(=Cc3ccccc3)C(=O)N2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056431/BDB056431.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056431/BDB056431.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056431/BDB056431.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056431/BDB056431.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056431/BDB056431.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:BDBM50443637 IC50 >10000 nM Low DOI: 10.1016/j.ejmech.2013.01.035
PMID: 23454515 		1