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BDBM50563553

E3L060687
Internal ID: BDB060687
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB060687/BDB060687.sdf
Basic Properties
Compound ID
E3L060687
Internal ID
BDB060687
Molecular formula
C26H30N4O2
Molecular weight
430.552000
Exact mass
430.236876
XLogP
4.9880
TPSA
56.3200
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 > 3000.00000000 nM
1 activity record(s) imported
InChIKey
KYWPMQJAUGPHCO-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccc(-c2coc3ccc(-c4cnn(CCN5CCOCC5)c4)nc23)cc1
Aliases
BDBM50563553 (preferred) 3-(4-Tert-butylphenyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]furo[3,2-b]pyridine (source_name) BDBM50563553 (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:BDBM50563553 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50563553 Open - 10.1016/j.ejmech.2021.113299 PMID: 33636538
PubChem CID162672428 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccc(-c2coc3ccc(-c4cnn(CCN5CCOCC5)c4)nc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060687/BDB060687.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060687/BDB060687.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060687/BDB060687.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060687/BDB060687.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060687/BDB060687.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:BDBM50563553 IC50 >3000 nM Low DOI: 10.1016/j.ejmech.2021.113299
PMID: 33636538 		1