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BDBM50435027

E3L056047
Internal ID: BDB056047
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056047/BDB056047.sdf
Basic Properties
Compound ID
E3L056047
Internal ID
BDB056047
Molecular formula
C20H15N3OS
Molecular weight
345.427000
Exact mass
345.093583
XLogP
5.0909
TPSA
51.8100
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
25 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
FQJGLFZIJDNUCH-UHFFFAOYSA-N
SMILES
c1ccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)cc1
Aliases
BDBM50435027 (preferred) 2-[(4-Phenylphenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole (source_name) BDBM50435027 (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:BDBM50435027 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50435027 Open - 10.1016/j.ejmech.2012.06.006 PMID: 22749643
PubChem CID24370907 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056047/BDB056047.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056047/BDB056047.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056047/BDB056047.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056047/BDB056047.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056047/BDB056047.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50435027 IC50 >100000 nM Low DOI: 10.1016/j.ejmech.2012.06.006
PMID: 22749643 		1