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BDBM50389084

E3L054842
Internal ID: BDB054842
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054842/BDB054842.sdf
Basic Properties
Compound ID
E3L054842
Internal ID
BDB054842
Molecular formula
C26H21N3O4S
Molecular weight
471.538000
Exact mass
471.125277
XLogP
5.3538
TPSA
90.4000
HBA / HBD
8 / 0
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
BDRSCIWOUKYOAH-OAQYLSRUSA-N
SMILES
COC[C@@H]1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1
Aliases
BDBM50389084 (preferred) 2-[4-[[5-[(3R)-3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile (source_name) BDBM50389084 (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:BDBM50389084 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50389084 Open - 10.1021/jm300309a PMID: 22533818
PubChem CID57523094 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@@H]1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054842/BDB054842.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054842/BDB054842.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054842/BDB054842.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054842/BDB054842.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054842/BDB054842.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50389084 IC50 >100000 nM Low DOI: 10.1021/jm300309a
PMID: 22533818 		1