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N-[2-(2-cyano-4-nitroanilino)ethyl]acetamide

E3L002977
Internal ID: BDB002977
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB002977/BDB002977.sdf
Basic Properties
Compound ID
E3L002977
Internal ID
BDB002977
Molecular formula
C11H12N4O3
Molecular weight
248.242000
Exact mass
248.090940
XLogP
1.0145
TPSA
108.0600
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
18 / 1
Activity summary
IC50 unknown 5.60000000 nM
1 activity record(s) imported
InChIKey
SVGLHBXJLVCYTC-UHFFFAOYSA-N
SMILES
CC(=O)NCCNc1ccc([N+](=O)[O-])cc1C#N
Aliases
BDBM52755 (preferred) N-[2-(2-cyano-4-nitroanilino)ethyl]acetamide (source_name) BDBM52755 (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:BDBM52755 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM52755 Open - 10.1016/j.ejmech.2013.04.058 PMID: 23707920
PubChem CID4841766 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCCNc1ccc([N+](=O)[O-])cc1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002977/BDB002977.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002977/BDB002977.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002977/BDB002977.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002977/BDB002977.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002977/BDB002977.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM52755 IC50 5.6 nM Very high DOI: 10.1016/j.ejmech.2013.04.058
PMID: 23707920 		1