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BDBM50489126

E3L057683
Internal ID: BDB057683
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057683/BDB057683.sdf
Basic Properties
Compound ID
E3L057683
Internal ID
BDB057683
Molecular formula
C14H8N4O4
Molecular weight
296.242000
Exact mass
296.054555
XLogP
1.6493
TPSA
112.8100
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
IC50 < 5000.00000000 nM
1 activity record(s) imported
InChIKey
QPPGFHBXOBMEKB-UHFFFAOYSA-N
SMILES
O=[N+]([O-])c1ccc2c(c1)[n+]([O-])c1c3ccccc3[nH]c1[n+]2[O-]
Aliases
BDBM50489126 (preferred) 2-nitro-5,11-dioxido-6H-indolo[2,3-b]quinoxaline-5,11-diium (source_name) BDBM50489126 (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:BDBM50489126 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50489126 Open - 10.1007/s00044-013-0547-y
PubChem CID135453643 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=[N+]([O-])c1ccc2c(c1)[n+]([O-])c1c3ccccc3[nH]c1[n+]2[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057683/BDB057683.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057683/BDB057683.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057683/BDB057683.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057683/BDB057683.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057683/BDB057683.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50489126 IC50 <5000 nM Uncertain DOI: 10.1007/s00044-013-0547-y 1