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(5-Bromo-thiazol-2-yl)-(4-methoxy-phenyl)-amine

E3L000783
Internal ID: BDB000783
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000783/BDB000783.sdf
Basic Properties
Compound ID
E3L000783
Internal ID
BDB000783
Molecular formula
C10H9BrN2OS
Molecular weight
285.166000
Exact mass
283.961896
XLogP
3.6578
TPSA
34.1500
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
15 / 2
Activity summary
IC50 unknown 1700.00000000 nM
1 activity record(s) imported
InChIKey
SVYOYUOJJWKYDW-UHFFFAOYSA-N
SMILES
COc1ccc(Nc2ncc(Br)s2)cc1
Aliases
BDBM25670 (preferred) (5-Bromo-thiazol-2-yl)-(4-methoxy-phenyl)-amine (source_name) BDBM25670 (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:BDBM25670 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM25670 Open - 10.1021/cb700200w PMID: 18307303
PubChem CID12348632 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Nc2ncc(Br)s2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000783/BDB000783.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000783/BDB000783.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000783/BDB000783.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000783/BDB000783.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000783/BDB000783.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM25670 IC50 1700 nM Low DOI: 10.1021/cb700200w
PMID: 18307303 		1