Reaction Details Report a problem with these data
Target
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)
Ligand
BDBM50177022
Substrate
n/a
Meas. Tech.
ChEMBL_1677514 (CHEMBL4027657)
IC50
0.400000±n/a nM
Citation
 Li, B; Ni, S; Mao, F; Chen, F; Liu, Y; Wei, H; Chen, W; Zhu, J; Lan, L; Li, J Novel Terminal Bipheny-Based Diapophytoene Desaturases (CrtN) Inhibitors as Anti-MRSA/VISR/LRSA Agents with Reduced hERG Activity. J Med Chem 61:224-250 (2018) [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:
BDBM50177022
Synonyms:
CHEMBL3814424
Type:
Small organic molecule
Emp. Form.:
C20H19ClF3NO
Mol. Mass.:
381.819
SMILES:
Cl.CN(C\C=C\c1ccc(cc1)C(F)(F)F)Cc1cccc2ccoc12
Structure:
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