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BDBM50563555

E3L060689
Internal ID: BDB060689
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB060689/BDB060689.sdf
Basic Properties
Compound ID
E3L060689
Internal ID
BDB060689
Molecular formula
C20H13N3O
Molecular weight
311.344000
Exact mass
311.105862
XLogP
5.0381
TPSA
54.7100
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
24 / 5
Activity summary
IC50 unknown 1433.00000000 nM
1 activity record(s) imported
InChIKey
KLYOYEDXPDCWAL-UHFFFAOYSA-N
SMILES
c1ccc2cc(-c3coc4ccc(-c5cn[nH]c5)nc34)ccc2c1
Aliases
BDBM50563555 (preferred) 3-naphthalen-2-yl-5-(1H-pyrazol-4-yl)furo[3,2-b]pyridine (source_name) BDBM50563555 (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:BDBM50563555 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50563555 Open - 10.1016/j.ejmech.2021.113299 PMID: 33636538
PubChem CID92045017 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc2cc(-c3coc4ccc(-c5cn[nH]c5)nc34)ccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060689/BDB060689.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060689/BDB060689.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060689/BDB060689.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060689/BDB060689.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060689/BDB060689.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:BDBM50563555 IC50 1433 nM Low DOI: 10.1016/j.ejmech.2021.113299
PMID: 33636538 		1