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BDBM50435025

E3L056045
Internal ID: BDB056045
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056045/BDB056045.sdf
Basic Properties
Compound ID
E3L056045
Internal ID
BDB056045
Molecular formula
C17H13N5O2S
Molecular weight
351.391000
Exact mass
351.078996
XLogP
3.2540
TPSA
104.7000
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
XOXJFSRAOYMCPS-UHFFFAOYSA-N
SMILES
CC(=O)Nc1cc(-c2nnc(SCc3cccc(C#N)c3)o2)ccn1
Aliases
BDBM50435025 (preferred) N-[4-[5-[(3-cyanophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]acetamide (source_name) BDBM50435025 (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:BDBM50435025 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50435025 Open - 10.1016/j.ejmech.2012.06.006 PMID: 22749643
PubChem CID71578744 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1cc(-c2nnc(SCc3cccc(C#N)c3)o2)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056045/BDB056045.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056045/BDB056045.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056045/BDB056045.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056045/BDB056045.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056045/BDB056045.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50435025 IC50 >100000 nM Low DOI: 10.1016/j.ejmech.2012.06.006
PMID: 22749643 		1