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2-Bromo-3-methyl-1,4-naphthoquinone

E3L062119
Internal ID: BDB062119
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB062119/BDB062119.sdf
Basic Properties
Compound ID
E3L062119
Internal ID
BDB062119
Molecular formula
C11H7BrO2
Molecular weight
251.079000
Exact mass
249.962942
XLogP
2.7345
TPSA
34.1400
HBA / HBD
2 / 0
Rotatable bonds
0
Heavy atoms / rings
14 / 2
Activity summary
IC50 unknown 90.00000000 nM
1 activity record(s) imported
InChIKey
AVHXUWPFOZVLBX-UHFFFAOYSA-N
SMILES
CC1=C(Br)C(=O)c2ccccc2C1=O
Aliases
BDBM50594273 (preferred) 2-Bromo-3-methyl-1,4-naphthoquinone (source_name) BDBM50594273 (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:BDBM50594273 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594273 Open - 10.7270/Q2T72NFX PMID: 35687347
PubChem CID123179 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=C(Br)C(=O)c2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062119/BDB062119.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062119/BDB062119.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062119/BDB062119.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062119/BDB062119.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062119/BDB062119.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50594273 IC50 90 nM High DOI: 10.7270/Q2T72NFX
PMID: 35687347 		1