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BDBM50389085

E3L054843
Internal ID: BDB054843
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054843/BDB054843.sdf
Basic Properties
Compound ID
E3L054843
Internal ID
BDB054843
Molecular formula
C19H16N2O5S
Molecular weight
384.413000
Exact mass
384.077993
XLogP
3.5867
TPSA
83.6800
HBA / HBD
8 / 0
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
UEZWIGHGLPNICR-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
Aliases
BDBM50389085 (preferred) Methyl 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate (source_name) BDBM50389085 (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:BDBM50389085 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50389085 Open - 10.1021/jm300309a PMID: 22533818
PubChem CID70694953 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054843/BDB054843.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054843/BDB054843.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054843/BDB054843.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054843/BDB054843.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054843/BDB054843.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50389085 IC50 >100000 nM Low DOI: 10.1021/jm300309a
PMID: 22533818 		1