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2-Acetamido-5-bromo-1,3-thiazole

E3L000824
Internal ID: BDB000824
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000824/BDB000824.sdf
Basic Properties
Compound ID
E3L000824
Internal ID
BDB000824
Molecular formula
C5H5BrN2OS
Molecular weight
221.079000
Exact mass
219.930596
XLogP
1.8640
TPSA
41.9900
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
10 / 1
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
LHWHLINDRWCHSN-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ncc(Br)s1
Aliases
BDBM25711 (preferred) 2-Acetamido-5-bromo-1,3-thiazole (source_name) BDBM25711 (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:BDBM25711 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM25711 Open - 10.1021/cb700200w PMID: 18307303
PubChem CID350260 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ncc(Br)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000824/BDB000824.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000824/BDB000824.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000824/BDB000824.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000824/BDB000824.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000824/BDB000824.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM25711 IC50 >10000 nM Low DOI: 10.1021/cb700200w
PMID: 18307303 		1