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BDBM50563543

E3L060677
Internal ID: BDB060677
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB060677/BDB060677.sdf
Basic Properties
Compound ID
E3L060677
Internal ID
BDB060677
Molecular formula
C20H19N3O
Molecular weight
317.392000
Exact mass
317.152812
XLogP
5.0834
TPSA
54.7100
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 > 3000.00000000 nM
1 activity record(s) imported
InChIKey
CIUGVTHIGIBJMT-UHFFFAOYSA-N
SMILES
CC(C)Cc1ccc(-c2coc3ccc(-c4cn[nH]c4)nc23)cc1
Aliases
BDBM50563543 (preferred) 3-[4-(2-methylpropyl)phenyl]-5-(1H-pyrazol-4-yl)furo[3,2-b]pyridine (source_name) BDBM50563543 (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:BDBM50563543 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50563543 Open - 10.1016/j.ejmech.2021.113299 PMID: 33636538
PubChem CID162672511 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Cc1ccc(-c2coc3ccc(-c4cn[nH]c4)nc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060677/BDB060677.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060677/BDB060677.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060677/BDB060677.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060677/BDB060677.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060677/BDB060677.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:BDBM50563543 IC50 >3000 nM Low DOI: 10.1016/j.ejmech.2021.113299
PMID: 33636538 		1