Reaction Details Report a problem with these data
Target
Sortase family protein
Ligand
BDBM50196050
Substrate
n/a
Meas. Tech.
ChEMBL_1618140 (CHEMBL3860309)
Ki
9300±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:
BDBM50196050
Synonyms:
CHEMBL3971298
Type:
Small organic molecule
Emp. Form.:
C72H108N18O15S3
Mol. Mass.:
1561.935
SMILES:
[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@]1([H])CSCc3cc(CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC2=O)C(=O)NCC(N)=O)cc(CSC[C@H](NC(=O)[C@H](C)N)C(=O)N2CCC[C@@]2([H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@]2([H])C(=O)N2CCC[C@@]2([H])C(=O)N1)c3 |r|
Structure:
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