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BDBM50563538

E3L060672
Internal ID: BDB060672
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB060672/BDB060672.sdf
Basic Properties
Compound ID
E3L060672
Internal ID
BDB060672
Molecular formula
C21H17N5O
Molecular weight
355.401000
Exact mass
355.143310
XLogP
4.2958
TPSA
61.6700
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 771.00000000 nM
1 activity record(s) imported
InChIKey
XQQYRDDJENLAME-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cccc(-c3coc4ccc(-c5cnn(C)c5)nc34)c2)cn1
Aliases
BDBM50563538 (preferred) 5-(1-Methylpyrazol-4-yl)-3-[3-(1-methylpyrazol-4-yl)phenyl]furo[3,2-b]pyridine (source_name) BDBM50563538 (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:BDBM50563538 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50563538 Open - 10.1016/j.ejmech.2021.113299 PMID: 33636538
PubChem CID162674985 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cccc(-c3coc4ccc(-c5cnn(C)c5)nc34)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060672/BDB060672.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060672/BDB060672.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060672/BDB060672.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060672/BDB060672.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060672/BDB060672.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:BDBM50563538 IC50 771 nM Moderate DOI: 10.1016/j.ejmech.2021.113299
PMID: 33636538 		1