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4-Hydroxyalternariol 9-methyl ether

E3L057582
Internal ID: BDB057582
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057582/BDB057582.sdf
Basic Properties
Compound ID
E3L057582
Internal ID
BDB057582
Molecular formula
C15H12O6
Molecular weight
288.255000
Exact mass
288.063388
XLogP
2.3800
TPSA
100.1300
HBA / HBD
6 / 3
Rotatable bonds
1
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 5200.00000000 nM
1 activity record(s) imported
InChIKey
BVYAURIYXKOUPX-UHFFFAOYSA-N
SMILES
COc1cc(O)c2c(=O)oc3c(O)c(O)cc(C)c3c2c1
Aliases
BDBM50479266 (preferred) 4-Hydroxyalternariol 9-methyl ether (source_name) BDBM50479266 (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:BDBM50479266 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50479266 Open - 10.1021/np070447m PMID: 18494522
PubChem CID24899916 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(O)c2c(=O)oc3c(O)c(O)cc(C)c3c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057582/BDB057582.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057582/BDB057582.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057582/BDB057582.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057582/BDB057582.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057582/BDB057582.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50479266 IC50 5200 nM Low DOI: 10.1021/np070447m
PMID: 18494522 		1