< Back to small molecule database

BDBM50435019

E3L056039
Internal ID: BDB056039
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056039/BDB056039.sdf
Basic Properties
Compound ID
E3L056039
Internal ID
BDB056039
Molecular formula
C25H19N3O4S
Molecular weight
457.511000
Exact mass
457.109627
XLogP
5.3474
TPSA
90.4000
HBA / HBD
8 / 0
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
SWZAXOLMRPWGRZ-UHFFFAOYSA-N
SMILES
COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c(C#N)c1
Aliases
BDBM50435019 (preferred) 2-[4-[[5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-5-methoxybenzonitrile (source_name) BDBM50435019 (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:BDBM50435019 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50435019 Open - 10.1016/j.ejmech.2012.06.006 PMID: 22749643
PubChem CID71212446 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c(C#N)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056039/BDB056039.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056039/BDB056039.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056039/BDB056039.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056039/BDB056039.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056039/BDB056039.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50435019 IC50 >100000 nM Low DOI: 10.1016/j.ejmech.2012.06.006
PMID: 22749643 		1