< Back to small molecule database

BDBM50435032

E3L056052
Internal ID: BDB056052
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056052/BDB056052.sdf
Basic Properties
Compound ID
E3L056052
Internal ID
BDB056052
Molecular formula
C20H14N4O3S
Molecular weight
390.424000
Exact mass
390.078661
XLogP
4.9991
TPSA
94.9500
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 5000.00000000 nM
1 activity record(s) imported
InChIKey
PSLRGVBAUBPLDY-UHFFFAOYSA-N
SMILES
O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
Aliases
BDBM50435032 (preferred) 2-[[4-(2-Nitrophenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole (source_name) BDBM50435032 (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:BDBM50435032 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50435032 Open - 10.1016/j.ejmech.2012.06.006 PMID: 22749643
PubChem CID71578447 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056052/BDB056052.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056052/BDB056052.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056052/BDB056052.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056052/BDB056052.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056052/BDB056052.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50435032 IC50 5000 nM Low DOI: 10.1016/j.ejmech.2012.06.006
PMID: 22749643 		1