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Sto-609

E3L004013
Internal ID: BDB004013
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB004013/BDB004013.sdf
Basic Properties
Compound ID
E3L004013
Internal ID
BDB004013
Molecular formula
C19H10N2O3
Molecular weight
314.300000
Exact mass
314.069142
XLogP
3.2901
TPSA
71.6700
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
24 / 5
Activity summary
IC50 unknown 950.00000000 nM
1 activity record(s) imported
InChIKey
MYKOWOGZBMOVBJ-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21
Aliases
BDBM92455 (preferred) Sto-609 (source_name) BDBM92455 (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:BDBM92455 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM92455 Open - 10.1042/BJ20070797 PMID: 17850214
PubChem CID3467590 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004013/BDB004013.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004013/BDB004013.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004013/BDB004013.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004013/BDB004013.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004013/BDB004013.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:BDBM92455 IC50 950 nM Moderate DOI: 10.1042/BJ20070797
PMID: 17850214 		1