< Back to small molecule database

Alterlactone

E3L057578
Internal ID: BDB057578
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057578/BDB057578.sdf
Basic Properties
Compound ID
E3L057578
Internal ID
BDB057578
Molecular formula
C15H12O6
Molecular weight
288.255000
Exact mass
288.063388
XLogP
2.1494
TPSA
96.2200
HBA / HBD
6 / 3
Rotatable bonds
1
Heavy atoms / rings
21 / 3
Activity summary
IC50 > 34600.00000000 nM
1 activity record(s) imported
InChIKey
JAAWVSLYMPCCOD-UHFFFAOYSA-N
SMILES
COc1cc(O)c2c(c1)-c1cc(O)c(O)cc1COC2=O
Aliases
BDBM50479262 (preferred) Alterlactone (source_name) BDBM50479262 (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:BDBM50479262 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50479262 Open - 10.1021/np070447m PMID: 18494522
PubChem CID24899917 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(O)c2c(c1)-c1cc(O)c(O)cc1COC2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057578/BDB057578.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057578/BDB057578.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057578/BDB057578.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057578/BDB057578.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057578/BDB057578.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50479262 IC50 >34600 nM Low DOI: 10.1021/np070447m
PMID: 18494522 		1