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BDBM50449313

E3L056670
Internal ID: BDB056670
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056670/BDB056670.sdf
Basic Properties
Compound ID
E3L056670
Internal ID
BDB056670
Molecular formula
C19H20O6
Molecular weight
344.363000
Exact mass
344.125988
XLogP
3.3227
TPSA
74.2200
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
25 / 2
Activity summary
IC50 unknown 66400.00000000 nM
1 activity record(s) imported
InChIKey
UONXTKVFIVPLHR-CMDGGOBGSA-N
SMILES
COc1cc(OC)c(/C=C/C(=O)c2c(O)cccc2OC)c(OC)c1
Aliases
BDBM50449313 (preferred) (E)-1-(2-hydroxy-6-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (source_name) BDBM50449313 (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:BDBM50449313 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50449313 Open - 10.1016/j.bmc.2014.01.058 PMID: 24565968
PubChem CID71554422 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)c(/C=C/C(=O)c2c(O)cccc2OC)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056670/BDB056670.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056670/BDB056670.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056670/BDB056670.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056670/BDB056670.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056670/BDB056670.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50449313 IC50 66400 nM Low DOI: 10.1016/j.bmc.2014.01.058
PMID: 24565968 		1