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BDBM50563540

E3L060674
Internal ID: BDB060674
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB060674/BDB060674.sdf
Basic Properties
Compound ID
E3L060674
Internal ID
BDB060674
Molecular formula
C20H17N3O
Molecular weight
315.376000
Exact mass
315.137162
XLogP
4.9364
TPSA
54.7100
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 5
Activity summary
IC50 > 3000.00000000 nM
1 activity record(s) imported
InChIKey
CJWBPPWAPHJBEQ-UHFFFAOYSA-N
SMILES
CC1(c2ccc(-c3coc4ccc(-c5cn[nH]c5)nc34)cc2)CC1
Aliases
BDBM50563540 (preferred) 3-[4-(1-methylcyclopropyl)phenyl]-5-(1H-pyrazol-4-yl)furo[3,2-b]pyridine (source_name) BDBM50563540 (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:BDBM50563540 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50563540 Open - 10.1016/j.ejmech.2021.113299 PMID: 33636538
PubChem CID162645312 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(c2ccc(-c3coc4ccc(-c5cn[nH]c5)nc34)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060674/BDB060674.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060674/BDB060674.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060674/BDB060674.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060674/BDB060674.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060674/BDB060674.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:BDBM50563540 IC50 >3000 nM Low DOI: 10.1016/j.ejmech.2021.113299
PMID: 33636538 		1