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BDBM50238989

E3L049425
Internal ID: BDB049425
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049425/BDB049425.sdf
Basic Properties
Compound ID
E3L049425
Internal ID
BDB049425
Molecular formula
C16H12O5
Molecular weight
284.267000
Exact mass
284.068473
XLogP
2.7226
TPSA
75.9900
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 1050.00000000 nM
1 activity record(s) imported
InChIKey
IOJLBZJSULGZLY-CHHVJCJISA-N
SMILES
COc1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(O)c1)O2
Aliases
BDBM50238989 (preferred) (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-5-methoxy-1-benzofuran-3-one (source_name) BDBM50238989 (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:BDBM50238989 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50238989 Open - 10.1016/j.ejmech.2017.02.048 PMID: 28249207
PubChem CID137643187 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(O)c1)O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049425/BDB049425.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049425/BDB049425.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049425/BDB049425.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049425/BDB049425.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049425/BDB049425.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50238989 IC50 1050 nM Low DOI: 10.1016/j.ejmech.2017.02.048
PMID: 28249207 		1