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Alternariol 5-O-Sulfate

E3L057580
Internal ID: BDB057580
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057580/BDB057580.sdf
Basic Properties
Compound ID
E3L057580
Internal ID
BDB057580
Molecular formula
C14H10O8S
Molecular weight
338.293000
Exact mass
338.009638
XLogP
1.8474
TPSA
134.2700
HBA / HBD
7 / 3
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 1150.00000000 nM
1 activity record(s) imported
InChIKey
IOBDCMVQCAWFQQ-UHFFFAOYSA-N
SMILES
Cc1cc(O)cc2oc(=O)c3c(O)cc(OS(=O)(=O)O)cc3c12
Aliases
BDBM50479264 (preferred) Alternariol 5-O-Sulfate (source_name) BDBM50479264 (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:BDBM50479264 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50479264 Open - 10.1021/np070447m PMID: 18494522
PubChem CID24899915 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(O)cc2oc(=O)c3c(O)cc(OS(=O)(=O)O)cc3c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057580/BDB057580.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057580/BDB057580.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057580/BDB057580.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057580/BDB057580.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057580/BDB057580.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50479264 IC50 1150 nM Low DOI: 10.1021/np070447m
PMID: 18494522 		1