< Back to small molecule database

BDBM25702

E3L000815
Internal ID: BDB000815
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000815/BDB000815.sdf
Basic Properties
Compound ID
E3L000815
Internal ID
BDB000815
Molecular formula
C10H6BrF3N2S
Molecular weight
323.137000
Exact mass
321.938716
XLogP
4.6680
TPSA
24.9200
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
17 / 2
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
XLHGMJDJMQBVOQ-UHFFFAOYSA-N
SMILES
FC(F)(F)c1ccccc1Nc1ncc(Br)s1
Aliases
BDBM25702 (preferred) 5-bromo-N-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (source_name) BDBM25702 (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:BDBM25702 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM25702 Open - 10.1021/cb700200w PMID: 18307303
PubChem CID25093334 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1ccccc1Nc1ncc(Br)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000815/BDB000815.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000815/BDB000815.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000815/BDB000815.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000815/BDB000815.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000815/BDB000815.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM25702 IC50 >10000 nM Low DOI: 10.1021/cb700200w
PMID: 18307303 		1