Reaction Details Report a problem with these data
Target
Sensory histidine kinase DcuS
Ligand
BDBM50151872
Substrate
n/a
Meas. Tech.
ChEMBL_305474 (CHEMBL831083)
IC50
303±n/a nM
Citation
 Chan, WC; Coyle, BJ; Williams, P Virulence regulation and quorum sensing in staphylococcal infections: competitive AgrC antagonists as quorum sensing inhibitors. J Med Chem 47:4633-41 (2004) [PubMed]  Article 
Target
Name:
Sensory histidine kinase DcuS
Synonyms:
Receptor-histidine kinase AgrC
Type:
PROTEIN
Mol. Mass.:
49890.25
Organism:
Staphylococcus aureus
Description:
ChEMBL_305973
Residue:
430
Sequence:
MELLNSYNFVLFVLTQMILMFTIPAIISGIKYSKLDYFFIIVISTLSLFLFKMFDSASLIILTSFIIIMYFVKIKWYSILLIMTSQIILYCANYMYIVIYAYITKISDSIFVIFPSFFVVYVTISILFSYIINRVLKKISTPYLILNKGFLIVISTILLLTFSLFFFYSQINSDEAKVIRQYSFIFIGITIFLSILTFVISQFLLKEMKYKRNQEEIETYYEYTLKIEAINNEMRKFRHDYVNILTTLSEYIREDDMPGLRDYFNKNIVPMKDNLQMNAIKLNGIENLKVREIKGLITAKILRAQEMNIPISIEIPDEVSSINLNMIDLSRSIGIILDNAIEASTEIDDPIIRVAFIESENSVTFIVMNKCADDIPRIHELFQESFSTKGEGRGLGLSTLKEIADNADNVLLDTIIENGFFIQKVEIINN
  
Inhibitor
Name:
BDBM50151872
Synonyms:
2-{2-[4-(4-Benzoyl-phenoxy)-butyrylamino]-3-hydroxy-propionylamino}-N-[9-benzyl-6-sec-butyl-12-methyl-3-(2-methylsulfanyl-ethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetraaza-cyclohexadec-15-yl]-3-hydroxy-butyramide | CHEMBL262285
Type:
Small organic molecule
Emp. Form.:
C50H65N7O12S2
Mol. Mass.:
1020.221
SMILES:
CC[C@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](CSC(=O)[C@H](CCSC)NC1=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CCCOc1ccc(cc1)C(=O)c1ccccc1)[C@@H](C)O
Structure:
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