< Back to small molecule database

BDBM50571338

E3L060906
Internal ID: BDB060906
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB060906/BDB060906.sdf
Basic Properties
Compound ID
E3L060906
Internal ID
BDB060906
Molecular formula
C18H13N3O3
Molecular weight
319.320000
Exact mass
319.095691
XLogP
3.4087
TPSA
102.2600
HBA / HBD
5 / 4
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 33.00000000 nM
1 activity record(s) imported
InChIKey
QSRKFVZHMMKLIL-UHFFFAOYSA-N
SMILES
Oc1ccc(-c2n[nH]c3ncc(-c4ccc(O)c(O)c4)cc23)cc1
Aliases
BDBM50571338 (preferred) 4-[3-(4-Hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzene-1,2-diol (source_name) BDBM50571338 (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:BDBM50571338 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50571338 Open - 10.7270/Q2X92GJT PMID: 36876904
PubChem CID164625371 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1ccc(-c2n[nH]c3ncc(-c4ccc(O)c(O)c4)cc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060906/BDB060906.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060906/BDB060906.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060906/BDB060906.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060906/BDB060906.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060906/BDB060906.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:BDBM50571338 IC50 33 nM High DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1