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BDBM50389086

E3L054844
Internal ID: BDB054844
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054844/BDB054844.sdf
Basic Properties
Compound ID
E3L054844
Internal ID
BDB054844
Molecular formula
C22H16N2O3S
Molecular weight
388.448000
Exact mass
388.088163
XLogP
5.4246
TPSA
57.3800
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
28 / 5
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
ZSSPKMADGVCZPK-UHFFFAOYSA-N
SMILES
c1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1
Aliases
BDBM50389086 (preferred) 2-(1,3-Dioxaindan-5-yl)-5-[({[1,1'-biphenyl]-4-yl}methyl)sulfanyl]-1,3,4-oxadiazole (source_name) BDBM50389086 (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:BDBM50389086 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50389086 Open - 10.1021/jm300309a PMID: 22533818
PubChem CID7458031 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054844/BDB054844.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054844/BDB054844.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054844/BDB054844.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054844/BDB054844.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054844/BDB054844.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50389086 IC50 >100000 nM Low DOI: 10.1021/jm300309a
PMID: 22533818 		1