Submission Details
Molecule(s):
COCCCOc1cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)c1C
Cc1c[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)cc1OCC(F)(F)F
COCCCOc1cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)c1
FC(F)(F)COc1cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)c1
COc1cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)c1C
COc1cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)c1
COCCCOc1cc[n+](-c2nc3ccc(OC)cc3[nH]2)c(CS)c1C
COc1ccc2nc(-[n+]3cc(C)c(OCC(F)(F)F)cc3CS)[nH]c2c1
COc1cc(CS)[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)cc1C
COc1ccc2nc(-[n+]3ccc(OCC(F)(F)F)c(C)c3CS)[nH]c2c1
COc1ccc2nc(-[n+]3ccc(OCC(F)(F)F)c(OC)c3CS)[nH]c2c1
COc1ccc2nc(-[n+]3ccc(OCC(F)(F)F)cc3CS)[nH]c2c1
COCCCOc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1C
Cc1c[n+](-c2nc3ccccc3[nH]2)c(CS)cc1OCC(F)(F)F
COc1ccc2nc(-[n+]3ccc(OC)c(C)c3CS)[nH]c2c1
FC(F)(F)COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1
Cc1c(OCC(F)(F)F)cc[n+](-c2nc3ccccc3[nH]2)c1CS
COc1cc(CS)[n+](-c2nc3ccc(OC(F)F)cc3[nH]2)cc1C
COCCCOc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1
COc1c(OCC(F)(F)F)cc[n+](-c2nc3ccccc3[nH]2)c1CS
Cc1c(OCC(F)(F)F)cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c1CS
COc1cc[n+](-c2nc3ccc(OC)cc3[nH]2)c(CS)c1
COc1ccc2nc(-[n+]3cc(C)c(OC)cc3CS)[nH]c2c1
COCCCOc1cc(CS)[n+](-c2nc3ccccc3[nH]2)cc1C
COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1C
COc1cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)c1OC
COc1ccc2nc(-[n+]3ccc(OC)c(OC)c3CS)[nH]c2c1
COCCCOc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1OC
COc1cc(CS)[n+](-c2nc3ccccc3[nH]2)cc1C
COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1
COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1OC
COc1cc(C)c[n+](-c2nc3ccc(OC(F)F)cc3[nH]2)c1CS
COc1ccc2nc(-[n+]3cc(C)cc(OC)c3CS)[nH]c2c1
COc1cc(C)c[n+](-c2nc3ccccc3[nH]2)c1CS
COc1ccc[n+](-c2nc3ccc(OC(F)F)cc3[nH]2)c1CS
COc1ccc2nc(-[n+]3cccc(OC)c3CS)[nH]c2c1
COc1ccc[n+](-c2nc3ccccc3[nH]2)c1CS
COc1cc(C)c[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c1CS
COc1ccc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c1CS
Design Rationale:
Omeprazole and other Proton Pump Inhibitors have been identified and discussed in several papers (and on the Moonshot forum) as potential Mpro inhibitors. We constructed a small library of 98 molecules using groups identified in PPIs and rewrote some code so that our docking algorithms sought covalent inhibitors to CYS(145) via a S-S bond (see Wiki for molecular rearrangement). This is a selection of approximately 40 molecules which were predicted to bind covalently with good scores.
Other Notes:
SD file of 3D conformers is available.