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BDBM50614762

E3L063197
Internal ID: BDB063197
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB063197/BDB063197.sdf
Basic Properties
Compound ID
E3L063197
Internal ID
BDB063197
Molecular formula
C14H16BrN3O3S
Molecular weight
386.271000
Exact mass
385.009574
XLogP
1.1197
TPSA
78.8400
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 21300.00000000 nM
1 activity record(s) imported
InChIKey
PTJHYSBTEDYVLZ-UHFFFAOYSA-N
SMILES
CS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2
Aliases
BDBM50614762 (preferred) 3-(4-Bromophenyl)-8-(methylsulfonyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (source_name) BDBM50614762 (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:BDBM50614762 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50614762 Open - 10.7270/Q25143JF PMID: 37094724
PubChem CID53029828 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063197/BDB063197.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063197/BDB063197.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063197/BDB063197.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063197/BDB063197.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063197/BDB063197.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50614762 IC50 21300 nM Low DOI: 10.7270/Q25143JF
PMID: 37094724 		1