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Alternarienonic Acid

E3L057581
Internal ID: BDB057581
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057581/BDB057581.sdf
Basic Properties
Compound ID
E3L057581
Internal ID
BDB057581
Molecular formula
C14H14O6
Molecular weight
278.260000
Exact mass
278.079038
XLogP
1.2062
TPSA
104.0600
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 15800.00000000 nM
1 activity record(s) imported
InChIKey
KZPGRZQYEBJXQJ-SNVBAGLBSA-N
SMILES
COc1cc(O)c(C(=O)O)c(C2=C(C)C[C@@H](O)C2=O)c1
Aliases
BDBM50479265 (preferred) Alternarienonic Acid (source_name) BDBM50479265 (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:BDBM50479265 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50479265 Open - 10.1021/np070447m PMID: 18494522
PubChem CID24900161 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(O)c(C(=O)O)c(C2=C(C)C[C@@H](O)C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057581/BDB057581.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057581/BDB057581.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057581/BDB057581.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057581/BDB057581.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057581/BDB057581.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50479265 IC50 15800 nM Low DOI: 10.1021/np070447m
PMID: 18494522 		1