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Altersolanol A

E3L057613
Internal ID: BDB057613
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057613/BDB057613.sdf
Basic Properties
Compound ID
E3L057613
Internal ID
BDB057613
Molecular formula
C16H16O8
Molecular weight
336.296000
Exact mass
336.084517
XLogP
-1.0763
TPSA
144.5200
HBA / HBD
8 / 5
Rotatable bonds
1
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 3860.00000000 nM
1 activity record(s) imported
InChIKey
VSMBLBOUQJNJIL-JJXSEGSLSA-N
SMILES
COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](O)[C@@H](O)[C@@](C)(O)[C@@H]1O
Aliases
BDBM50480485 (preferred) Altersolanol A (source_name) BDBM50480485 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50480485 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50480485 Open - 10.1021/np8004997 PMID: 19271717
PubChem CID89644 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](O)[C@@H](O)[C@@](C)(O)[C@@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057613/BDB057613.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057613/BDB057613.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057613/BDB057613.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057613/BDB057613.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057613/BDB057613.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50480485 IC50 3860 nM Low DOI: 10.1021/np8004997
PMID: 19271717 		1