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Sulfuretin

E3L002932
Internal ID: BDB002932
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB002932/BDB002932.sdf
Basic Properties
Compound ID
E3L002932
Internal ID
BDB002932
Molecular formula
C15H10O5
Molecular weight
270.240000
Exact mass
270.052823
XLogP
2.4196
TPSA
86.9900
HBA / HBD
5 / 3
Rotatable bonds
1
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 850.00000000 nM
1 activity record(s) imported
InChIKey
RGNXWPVNPFAADO-NSIKDUERSA-N
SMILES
O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)ccc21
Aliases
BDBM50580 (preferred) Sulfuretin (source_name) BDBM50580 (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:BDBM50580 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50580 Open - 10.1016/j.ejmech.2017.02.048 PMID: 28249207
PubChem CID5281295 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002932/BDB002932.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002932/BDB002932.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002932/BDB002932.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002932/BDB002932.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002932/BDB002932.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50580 IC50 850 nM Moderate DOI: 10.1016/j.ejmech.2017.02.048
PMID: 28249207 		1