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Scorzodihydrostilbene A

E3L063157
Internal ID: BDB063157
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063157/BDB063157.sdf
Basic Properties
Compound ID
E3L063157
Internal ID
BDB063157
Molecular formula
C23H28O10
Molecular weight
464.467000
Exact mass
464.168247
XLogP
0.2729
TPSA
166.1400
HBA / HBD
10 / 6
Rotatable bonds
8
Heavy atoms / rings
33 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
YRCZOJOYJCLBDV-DODNOZFWSA-N
SMILES
COc1cc(CCc2c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C(C)=O)ccc1O
Aliases
BDBM50613096 (preferred) Scorzodihydrostilbene A (source_name) BDBM50613096 (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:BDBM50613096 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50613096 Open - 10.7270/Q2X92GJT PMID: 36876904
PubChem CID42638802 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CCc2c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C(C)=O)ccc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063157/BDB063157.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063157/BDB063157.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063157/BDB063157.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063157/BDB063157.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063157/BDB063157.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:BDBM50613096 IC50 >10000 nM Low DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1