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Ellagic Acid

E3L000013
Internal ID: BDB000013
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000013/BDB000013.sdf
Basic Properties
Compound ID
E3L000013
Internal ID
BDB000013
Molecular formula
C14H6O8
Molecular weight
302.194000
Exact mass
302.006267
XLogP
1.3128
TPSA
141.3400
HBA / HBD
8 / 4
Rotatable bonds
0
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 2480.00000000 nM
1 activity record(s) imported
InChIKey
AFSDNFLWKVMVRB-UHFFFAOYSA-N
SMILES
O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
Aliases
BDBM4078 (preferred) Ellagic Acid (source_name) BDBM4078 (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:BDBM4078 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM4078 Open - 10.1016/j.bmc.2012.02.017 PMID: 22377675
PubChem CID5281855 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000013/BDB000013.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000013/BDB000013.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000013/BDB000013.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000013/BDB000013.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000013/BDB000013.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM4078 IC50 2480 nM Low DOI: 10.1016/j.bmc.2012.02.017
PMID: 22377675 		1