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BDBM50563535

E3L060669
Internal ID: BDB060669
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB060669/BDB060669.sdf
Basic Properties
Compound ID
E3L060669
Internal ID
BDB060669
Molecular formula
C22H22N4O
Molecular weight
358.445000
Exact mass
358.179361
XLogP
4.3623
TPSA
55.8800
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 5
Activity summary
IC50 > 3000.00000000 nM
1 activity record(s) imported
InChIKey
YEFYCSKFDBXSSK-UHFFFAOYSA-N
SMILES
Cn1cc(-c2ccc3occ(-c4cccc(C5CCNCC5)c4)c3n2)cn1
Aliases
BDBM50563535 (preferred) 5-(1-Methylpyrazol-4-yl)-3-(3-piperidin-4-ylphenyl)furo[3,2-b]pyridine (source_name) BDBM50563535 (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:BDBM50563535 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50563535 Open - 10.1016/j.ejmech.2021.113299 PMID: 33636538
PubChem CID162670405 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccc3occ(-c4cccc(C5CCNCC5)c4)c3n2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060669/BDB060669.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060669/BDB060669.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060669/BDB060669.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060669/BDB060669.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060669/BDB060669.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:BDBM50563535 IC50 >3000 nM Low DOI: 10.1016/j.ejmech.2021.113299
PMID: 33636538 		1