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AR-A014418

E3L049007
Internal ID: BDB049007
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049007/BDB049007.sdf
Basic Properties
Compound ID
E3L049007
Internal ID
BDB049007
Molecular formula
C12H12N4O4S
Molecular weight
308.319000
Exact mass
308.057926
XLogP
2.3816
TPSA
106.3900
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
21 / 2
Activity summary
IC50 > 100000000.00000000 nM
1 activity record(s) imported
InChIKey
YAEMHJKFIIIULI-UHFFFAOYSA-N
SMILES
COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
Aliases
BDBM50229962 (preferred) AR-A014418 (source_name) BDBM50229962 (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:BDBM50229962 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50229962 Open - 10.1016/j.bmcl.2011.06.131 PMID: 21807510
PubChem CID448014 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049007/BDB049007.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049007/BDB049007.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049007/BDB049007.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049007/BDB049007.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049007/BDB049007.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50229962 IC50 >100000000 nM Low DOI: 10.1016/j.bmcl.2011.06.131
PMID: 21807510 		1