< Back to small molecule database

Altertoxin I

E3L057577
Internal ID: BDB057577
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057577/BDB057577.sdf
Basic Properties
Compound ID
E3L057577
Internal ID
BDB057577
Molecular formula
C20H16O6
Molecular weight
352.342000
Exact mass
352.094688
XLogP
1.9734
TPSA
115.0600
HBA / HBD
6 / 4
Rotatable bonds
0
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 4820.00000000 nM
1 activity record(s) imported
InChIKey
GJIALGLHOBXNAT-KPOBHBOGSA-N
SMILES
O=C1C[C@H](O)[C@@H]2c3c(ccc(O)c31)-c1ccc(O)c3c1[C@@]2(O)CCC3=O
Aliases
BDBM50479261 (preferred) Altertoxin I (source_name) BDBM50479261 (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:BDBM50479261 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50479261 Open - 10.1021/np070447m PMID: 18494522
PubChem CID104860 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C[C@H](O)[C@@H]2c3c(ccc(O)c31)-c1ccc(O)c3c1[C@@]2(O)CCC3=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057577/BDB057577.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057577/BDB057577.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057577/BDB057577.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057577/BDB057577.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057577/BDB057577.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50479261 IC50 4820 nM Low DOI: 10.1021/np070447m
PMID: 18494522 		1