Reaction Details Report a problem with these data
Target
Sortase family protein
Ligand
BDBM50196053
Substrate
n/a
Meas. Tech.
ChEMBL_1618140 (CHEMBL3860309)
Ki
3000±n/a nM
Citation
 Rentero Rebollo, I; McCallin, S; Bertoldo, D; Entenza, JM; Moreillon, P; Heinis, C Development of Potent and Selective S. aureus Sortase A Inhibitors Based on Peptide Macrocycles. ACS Med Chem Lett 7:606-11 (2016) [PubMed]  Article 
Target
Name:
Sortase family protein
Synonyms:
Sortase | Sortase A (SrtA)
Type:
Enzyme
Mol. Mass.:
23546.15
Organism:
Staphylococcus aureus
Description:
n/a
Residue:
206
Sequence:
MKKWTNRLMTIAGVVLILVAAYLFAKPHIDNYLHDKDKDEKIEQYDKNVKEQASKDKKQQAKPQIPKDKSKVAGYIEIPDADIKEPVYPGPATPEQLNRGVSFAEENESLDDQNISIAGHTFIDRPNYQFTNLKAAKKGSMVYFKVGNETRKYKMTSIRDVKPTDVGVLDEQKGKDKQLTLITCDDYNEKTGVWEKRKIFVATEVK
  
Inhibitor
Name:
BDBM50196053
Synonyms:
CHEMBL3940052
Type:
Small organic molecule
Emp. Form.:
C61H90N14O17S3
Mol. Mass.:
1387.646
SMILES:
[H][C@@]12CCCN1C(=O)[C@H](CSCc1cc3CSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@]([H])(CSCc(c1)c3)NC(=O)[C@]1([H])CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC2=O)C(=O)NCC(N)=O)NC(=O)[C@H](C)N |r|
Structure:
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