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BDBM50435021

E3L056041
Internal ID: BDB056041
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056041/BDB056041.sdf
Basic Properties
Compound ID
E3L056041
Internal ID
BDB056041
Molecular formula
C23H17N3O5S
Molecular weight
447.472000
Exact mass
447.088892
XLogP
5.3753
TPSA
100.5200
HBA / HBD
8 / 0
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
CBQODTLCGVMLQR-UHFFFAOYSA-N
SMILES
O=[N+]([O-])c1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1
Aliases
BDBM50435021 (preferred) 2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-[[4-(3-nitrophenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (source_name) BDBM50435021 (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:BDBM50435021 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50435021 Open - 10.1016/j.ejmech.2012.06.006 PMID: 22749643
PubChem CID71212337 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=[N+]([O-])c1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056041/BDB056041.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056041/BDB056041.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056041/BDB056041.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056041/BDB056041.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056041/BDB056041.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50435021 IC50 >100000 nM Low DOI: 10.1016/j.ejmech.2012.06.006
PMID: 22749643 		1