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Juglone

E3L000752
Internal ID: BDB000752
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000752/BDB000752.sdf
Basic Properties
Compound ID
E3L000752
Internal ID
BDB000752
Molecular formula
C10H6O3
Molecular weight
174.155000
Exact mass
174.031694
XLogP
1.3274
TPSA
54.3700
HBA / HBD
3 / 1
Rotatable bonds
0
Heavy atoms / rings
13 / 2
Activity summary
IC50 unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
KQPYUDDGWXQXHS-UHFFFAOYSA-N
SMILES
O=C1C=CC(=O)c2c(O)cccc21
Aliases
BDBM24777 (preferred) Juglone (source_name) BDBM24777 (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:BDBM24777 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM24777 Open - 10.7270/Q2T72NFX PMID: 35687347
PubChem CID3806 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C=CC(=O)c2c(O)cccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000752/BDB000752.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000752/BDB000752.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000752/BDB000752.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000752/BDB000752.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000752/BDB000752.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM24777 IC50 50 nM High DOI: 10.7270/Q2T72NFX
PMID: 35687347 		1