< Back to small molecule database

BDBM25694

E3L000807
Internal ID: BDB000807
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000807/BDB000807.sdf
Basic Properties
Compound ID
E3L000807
Internal ID
BDB000807
Molecular formula
C10H9BrN2S2
Molecular weight
301.234000
Exact mass
299.939052
XLogP
4.3711
TPSA
24.9200
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
15 / 2
Activity summary
IC50 unknown 500.00000000 nM
1 activity record(s) imported
InChIKey
LZXFIXLCRDSHDR-UHFFFAOYSA-N
SMILES
CSc1cccc(Nc2ncc(Br)s2)c1
Aliases
BDBM25694 (preferred) 5-bromo-N-[3-(methylsulfanyl)phenyl]-1,3-thiazol-2-amine (source_name) BDBM25694 (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:BDBM25694 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM25694 Open - 10.1021/cb700200w PMID: 18307303
PubChem CID16068852 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1cccc(Nc2ncc(Br)s2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000807/BDB000807.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000807/BDB000807.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000807/BDB000807.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000807/BDB000807.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000807/BDB000807.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM25694 IC50 500 nM Moderate DOI: 10.1021/cb700200w
PMID: 18307303 		1