Submission Details
Molecule(s):
Cc1ccc(S(=O)(=O)N2CCC(NC(=O)N(C)Cc3cc(C)on3)CC2)cc1
Cc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)Cc3cc(C)on3)CC2)cc1
Cc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)Cc3cccnc3)CC2)cc1
Design Rationale:
By eye and also building the compound and minimising in Flare to check the fit. Attempts to grow the covalent fragments e.g. x0731 containing the aryl sulfonamide piperazine and pick up H bonds with the His164 or Glu166. Frag x0397 suggests this is possible as it contains both the H bond to the backbone NH of Gly143 and to His164. Other aryl groups clearly possible on the sulfonamide.