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BDBM50563550

E3L060684
Internal ID: BDB060684
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB060684/BDB060684.sdf
Basic Properties
Compound ID
E3L060684
Internal ID
BDB060684
Molecular formula
C21H21N3O
Molecular weight
331.419000
Exact mass
331.168462
XLogP
5.1928
TPSA
43.8500
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 > 3000.00000000 nM
1 activity record(s) imported
InChIKey
WLFZENAUOISWEU-UHFFFAOYSA-N
SMILES
Cn1ccc(-c2ccc3occ(-c4ccc(C(C)(C)C)cc4)c3n2)n1
Aliases
BDBM50563550 (preferred) 3-(4-Tert-butylphenyl)-5-(1-methylpyrazol-3-yl)furo[3,2-b]pyridine (source_name) BDBM50563550 (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:BDBM50563550 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50563550 Open - 10.1016/j.ejmech.2021.113299 PMID: 33636538
PubChem CID162671967 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc(-c2ccc3occ(-c4ccc(C(C)(C)C)cc4)c3n2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060684/BDB060684.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060684/BDB060684.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060684/BDB060684.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060684/BDB060684.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060684/BDB060684.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:BDBM50563550 IC50 >3000 nM Low DOI: 10.1016/j.ejmech.2021.113299
PMID: 33636538 		1