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8-Nitro-2-(2,3,4-trihydroxyphenyl)naphthalene-1,4-dione

E3L053190
Internal ID: BDB053190
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053190/BDB053190.sdf
Basic Properties
Compound ID
E3L053190
Internal ID
BDB053190
Molecular formula
C16H9NO7
Molecular weight
327.248000
Exact mass
327.037902
XLogP
2.1742
TPSA
137.9700
HBA / HBD
7 / 3
Rotatable bonds
2
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 4800.00000000 nM
1 activity record(s) imported
InChIKey
RUSAERZRWGPBBY-UHFFFAOYSA-N
SMILES
O=C1C=C(c2ccc(O)c(O)c2O)C(=O)c2c1cccc2[N+](=O)[O-]
Aliases
BDBM50340957 (preferred) 8-Nitro-2-(2,3,4-trihydroxyphenyl)naphthalene-1,4-dione (source_name) BDBM50340957 (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:BDBM50340957 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50340957 Open - 10.1016/j.bmcl.2011.02.001 PMID: 21353776
PubChem CID54585332 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C=C(c2ccc(O)c(O)c2O)C(=O)c2c1cccc2[N+](=O)[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053190/BDB053190.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053190/BDB053190.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053190/BDB053190.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053190/BDB053190.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053190/BDB053190.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50340957 IC50 4800 nM Low DOI: 10.1016/j.bmcl.2011.02.001
PMID: 21353776 		1