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Desmethylaltenusin

E3L057579
Internal ID: BDB057579
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057579/BDB057579.sdf
Basic Properties
Compound ID
E3L057579
Internal ID
BDB057579
Molecular formula
C14H12O6
Molecular weight
276.244000
Exact mass
276.063388
XLogP
2.1826
TPSA
118.2200
HBA / HBD
5 / 5
Rotatable bonds
2
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 9770.00000000 nM
1 activity record(s) imported
InChIKey
LACFACJZTLCIGY-UHFFFAOYSA-N
SMILES
Cc1cc(O)c(O)cc1-c1cc(O)cc(O)c1C(=O)O
Aliases
BDBM50479263 (preferred) Desmethylaltenusin (source_name) BDBM50479263 (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:BDBM50479263 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50479263 Open - 10.1021/np070447m PMID: 18494522
PubChem CID24900160 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(O)c(O)cc1-c1cc(O)cc(O)c1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057579/BDB057579.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057579/BDB057579.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057579/BDB057579.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057579/BDB057579.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057579/BDB057579.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50479263 IC50 9770 nM Low DOI: 10.1021/np070447m
PMID: 18494522 		1