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Naphthazarin

E3L045124
Internal ID: BDB045124
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045124/BDB045124.sdf
Basic Properties
Compound ID
E3L045124
Internal ID
BDB045124
Molecular formula
C10H6O4
Molecular weight
190.154000
Exact mass
190.026609
XLogP
1.0330
TPSA
74.6000
HBA / HBD
4 / 2
Rotatable bonds
0
Heavy atoms / rings
14 / 2
Activity summary
IC50 unknown 90.00000000 nM
1 activity record(s) imported
InChIKey
RQNVIKXOOKXAJQ-UHFFFAOYSA-N
SMILES
O=C1C=CC(=O)c2c(O)ccc(O)c21
Aliases
BDBM50060898 (preferred) Naphthazarin (source_name) BDBM50060898 (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:BDBM50060898 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50060898 Open - 10.7270/Q2T72NFX PMID: 35687347
PubChem CID10141 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C=CC(=O)c2c(O)ccc(O)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045124/BDB045124.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045124/BDB045124.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045124/BDB045124.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045124/BDB045124.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045124/BDB045124.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50060898 IC50 90 nM High DOI: 10.7270/Q2T72NFX
PMID: 35687347 		1