< Back to small molecule database

BDBM50563551

E3L060685
Internal ID: BDB060685
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB060685/BDB060685.sdf
Basic Properties
Compound ID
E3L060685
Internal ID
BDB060685
Molecular formula
C18H17N5O
Molecular weight
319.368000
Exact mass
319.143310
XLogP
3.9724
TPSA
80.4900
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 > 3000.00000000 nM
1 activity record(s) imported
InChIKey
ODCXYSYHXJMMPY-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccc(-c2coc3ccc(-c4nn[nH]n4)nc23)cc1
Aliases
BDBM50563551 (preferred) 3-(4-tert-butylphenyl)-5-(2H-tetrazol-5-yl)furo[3,2-b]pyridine (source_name) BDBM50563551 (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:BDBM50563551 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50563551 Open - 10.1016/j.ejmech.2021.113299 PMID: 33636538
PubChem CID162643903 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccc(-c2coc3ccc(-c4nn[nH]n4)nc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060685/BDB060685.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060685/BDB060685.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060685/BDB060685.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060685/BDB060685.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060685/BDB060685.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:BDBM50563551 IC50 >3000 nM Low DOI: 10.1016/j.ejmech.2021.113299
PMID: 33636538 		1