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2-(2,4-Dihydroxyphenyl)-8-hydroxy-1,4-naphthoquinone

E3L053188
Internal ID: BDB053188
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053188/BDB053188.sdf
Basic Properties
Compound ID
E3L053188
Internal ID
BDB053188
Molecular formula
C16H10O5
Molecular weight
282.251000
Exact mass
282.052823
XLogP
2.2660
TPSA
94.8300
HBA / HBD
5 / 3
Rotatable bonds
1
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 12000.00000000 nM
1 activity record(s) imported
InChIKey
BNSSOWPUOMTPDX-UHFFFAOYSA-N
SMILES
O=C1C(c2ccc(O)cc2O)=CC(=O)c2c(O)cccc21
Aliases
BDBM50340955 (preferred) 2-(2,4-Dihydroxyphenyl)-8-hydroxy-1,4-naphthoquinone (source_name) BDBM50340955 (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:BDBM50340955 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50340955 Open - 10.1016/j.bmcl.2011.02.001 PMID: 21353776
PubChem CID54582429 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(c2ccc(O)cc2O)=CC(=O)c2c(O)cccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053188/BDB053188.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053188/BDB053188.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053188/BDB053188.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053188/BDB053188.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053188/BDB053188.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50340955 IC50 12000 nM Low DOI: 10.1016/j.bmcl.2011.02.001
PMID: 21353776 		1