Reaction Details Report a problem with these data
Target
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)
Ligand
BDBM50187726
Substrate
n/a
Meas. Tech.
ChEMBL_1589616 (CHEMBL3829511)
IC50
410±n/a nM
Citation
 Wang, Y; Di, H; Chen, F; Xu, Y; Xiao, Q; Wang, X; Wei, H; Lu, Y; Zhang, L; Zhu, J; Lan, L; Li, J Discovery of Benzocycloalkane Derivatives Efficiently Blocking Bacterial Virulence for the Treatment of Methicillin-Resistant S. aureus (MRSA) Infections by Targeting Diapophytoene Desaturase (CrtN). J Med Chem 59:4831-48 (2016) [PubMed]  Article 
Target
Name:
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)
Synonyms:
4,4'-diapophytoene desaturase | CRTN_STAAE | Dehydrosqualene desaturase | Diapophytoene desaturase | crtN
Type:
PROTEIN
Mol. Mass.:
56731.85
Organism:
Staphylococcus aureus (strain Newman)
Description:
ChEMBL_116799
Residue:
502
Sequence:
MKIAVIGAGVTGLAAAARIASQGHEVTIFEKNNNVGGRMNQLKKDGFTFDMGPTIVMMPDVYKDVFTACGKNYEDYIELRQLRYIYDVYFDHDDRITVPTDLAELQQMLESIEPGSTHGFMSFLTDVYKKYEIARRYFLERTYRKPSDFYNMTSLVQGAKLKTLNHADQLIEHYIDNEKIQKLLAFQTLYIGIDPKRGPSLYSIIPMIEMMFGVHFIKGGMYGMAQGLAQLNKDLGVNIELNAEIEQIIIDPKFKRADAIKVNGDIRKFDKILCTADFPSVAESLMPDFAPIKKYPPHKIADLDYSCSAFLMYIGIDIDVTDQVRLHNVIFSDDFRGNIEEIFEGRLSYDPSIYVYVPAVADKSLAPEGKTGIYVLMPTPELKTGSGIDWSDEALTQQIKEIIYRKLATIEVFEDIKSHIVSETIFTPNDFEQTYHAKFGSAFGLMPTLAQSNYYRPQNVSRDYKDLYFAGASTHPGAGVPIVLTSAKITVDEMIKDIERGV
  
Inhibitor
Name:
BDBM50187726
Synonyms:
CHEMBL3828525
Type:
Small organic molecule
Emp. Form.:
C22H27BrClN
Mol. Mass.:
420.813
SMILES:
Cl.CN(C\C=C\c1ccc(Br)cc1)Cc1ccc2CCCCCc2c1
Structure:
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