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N-(5-bromo-1,3-thiazol-2-yl)benzamide

E3L000825
Internal ID: BDB000825
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000825/BDB000825.sdf
Basic Properties
Compound ID
E3L000825
Internal ID
BDB000825
Molecular formula
C10H7BrN2OS
Molecular weight
283.150000
Exact mass
281.946246
XLogP
3.1579
TPSA
41.9900
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
15 / 2
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
RNOLMRKXWGXDQO-UHFFFAOYSA-N
SMILES
O=C(Nc1ncc(Br)s1)c1ccccc1
Aliases
BDBM25712 (preferred) N-(5-bromo-1,3-thiazol-2-yl)benzamide (source_name) BDBM25712 (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:BDBM25712 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM25712 Open - 10.1021/cb700200w PMID: 18307303
PubChem CID16068636 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ncc(Br)s1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000825/BDB000825.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000825/BDB000825.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000825/BDB000825.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000825/BDB000825.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000825/BDB000825.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM25712 IC50 5500 nM Low DOI: 10.1021/cb700200w
PMID: 18307303 		1