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Alternariol

E3L057583
Internal ID: BDB057583
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057583/BDB057583.sdf
Basic Properties
Compound ID
E3L057583
Internal ID
BDB057583
Molecular formula
C14H10O5
Molecular weight
258.229000
Exact mass
258.052823
XLogP
2.3714
TPSA
90.9000
HBA / HBD
5 / 3
Rotatable bonds
0
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 2820.00000000 nM
1 activity record(s) imported
InChIKey
CEBXXEKPIIDJHL-UHFFFAOYSA-N
SMILES
Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12
Aliases
BDBM50479267 (preferred) Alternariol (source_name) BDBM50479267 (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:BDBM50479267 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50479267 Open - 10.1021/np070447m PMID: 18494522
PubChem CID5359485 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(O)cc3c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057583/BDB057583.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057583/BDB057583.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057583/BDB057583.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057583/BDB057583.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057583/BDB057583.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50479267 IC50 2820 nM Low DOI: 10.1021/np070447m
PMID: 18494522 		1