< Back to small molecule database

1,2,8-Trihydroxy-6-methoxy-3-methylanthraquinone

E3L057611
Internal ID: BDB057611
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057611/BDB057611.sdf
Basic Properties
Compound ID
E3L057611
Internal ID
BDB057611
Molecular formula
C16H12O6
Molecular weight
300.266000
Exact mass
300.063388
XLogP
1.8958
TPSA
104.0600
HBA / HBD
6 / 3
Rotatable bonds
1
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 9990.00000000 nM
1 activity record(s) imported
InChIKey
IOPGGNYCFGEWPF-UHFFFAOYSA-N
SMILES
COc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)c(O)c1C2=O
Aliases
BDBM50480483 (preferred) 1,2,8-Trihydroxy-6-methoxy-3-methylanthraquinone (source_name) BDBM50480483 (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:BDBM50480483 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50480483 Open - 10.1021/np8004997 PMID: 19271717
PubChem CID177458 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)c(O)c1C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057611/BDB057611.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057611/BDB057611.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057611/BDB057611.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057611/BDB057611.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057611/BDB057611.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50480483 IC50 9990 nM Low DOI: 10.1021/np8004997
PMID: 19271717 		1