Submission Details
Molecule(s):
Cc1ccncc1C1c2ncccc2C(c2cccc(Cl)c2)[S+]1[O-]
Cc1ccncc1C1c2noc(C)c2C(c2cccc(Cl)c2)[S+]1[O-]
Cc1onc2c1C(c1cccc(Cl)c1)[S+]([O-])C2c1cncc2ccccc12
Cc1[nH]ncc1C1c2noc(C)c2C(c2cccc(Cl)c2)[S+]1[O-]
Cc1cc(O)ncc1C1c2noc(C)c2C(c2cccc(Cl)c2)[S+]1[O-]
Design Rationale:
Attempt to merge fragments x2910 and x2646 with substitution of one amide by sulfoxide in order to avoid abysmal Fsp3. Aims at hydrogen bonds with Glu166 (sulfoxide) and Gly143 (azaheterocycle) at the same time. Pyrazole and pyridone substitution attempts to bind Phe140 and/or Glu166. (by eye)
Other Notes:
Could not choose x2910 and x2646 as fragments, chose other fragments that bind to the same residues instead Other analogues are possible