Submission Details
Molecule(s):
Cc1nc(-c2ccccc2)c(NCC(C2CCC(c3cn(C)nn3)N2)S(C)(=O)=O)s1
Design Rationale:
Combination of fragments: X1226_0 ; X1235_0 Phenyl ring and thiazole ring occupy hydrophobic pockets. Both -NH groups form key hydrogen-bonding interactions with Histidine-80 residue. Triazole N1 undergoes hydrogen-bonding interaction with Histidine-80 residue. Triazole N2 undergoes hydrogen-bonding interaction with Asparagine-63 residue. Sulfone group undergoes relatively weaker hydrogen-bonding interactions with surface H2O (anchoring interaction)
Other Notes:
Cannot comment on ease of synthesis or prior experience