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BDBM50562523

E3L060636
Internal ID: BDB060636
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB060636/BDB060636.sdf
Basic Properties
Compound ID
E3L060636
Internal ID
BDB060636
Molecular formula
C26H18N4O3
Molecular weight
434.455000
Exact mass
434.137890
XLogP
3.8421
TPSA
77.3200
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
33 / 6
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
NSWXPDNYWQZXRX-UHFFFAOYSA-N
SMILES
O=C1C=CC2(C=C1)OCC(=O)N2c1nc(-c2cccc3ccccc23)nn1-c1ccccc1
Aliases
BDBM50562523 (preferred) 4-(5-Naphthalen-1-yl-2-phenyl-1,2,4-triazol-3-yl)-1-oxa-4-azaspiro[4.5]deca-6,9-diene-3,8-dione (source_name) BDBM50562523 (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:BDBM50562523 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50562523 Open - 10.1016/j.ejmech.2020.113039 PMID: 33261898
PubChem CID162655252 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C=CC2(C=C1)OCC(=O)N2c1nc(-c2cccc3ccccc23)nn1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060636/BDB060636.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060636/BDB060636.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060636/BDB060636.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060636/BDB060636.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060636/BDB060636.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50562523 IC50 >100000 nM Low DOI: 10.1016/j.ejmech.2020.113039
PMID: 33261898 		1