Submission Details
Molecule(s):
COc1cc(Cc2cnc(N)nc2N)c2cc(Cc3c(C(=O)N(C)C)[nH]c4ccc(Cl)cc34)oc2c1OC
NC(CC(=O)N1CCc2c(nc(C(F)(F)F)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O
CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F
CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F
Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCCC3C#N)cn2n1
Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1
CCNC(=O)Nc1nc2c(C3CCCO3)c(F)c(-c3cnc(C(C)(C)O)nc3)cc2[nH]1
Cc1cn(C2CC(N=[N+]=N)C(CO)O2)c(=O)nc1N
COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)OC(C1CC1)C=C2
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br
O=c1[nH]cc(NC(=S)NC2OC(CO)C(O)C(O)C2O)c(=O)[nH]1
Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C
COc1cc(Cc2cnc(N3C(=O)c4ccccc4C3=O)nc2N)cc(OC)c1OC
CC(O)C(O)C1CNc2nc(N)[nH]c(=O)c2N1
COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC
CCNC(=O)Nc1ccc(-c2ncc(C)c(NC(C)c3cccnc3)n2)cc1OC
CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)ncc1C1CC1
C/C(=C1\CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N(C)C
CNS(=O)(=O)Cc1ccc2[nH]cc(CCCN3CCN(c4ncncc4OC)CC3)c2c1
CC(=O)Nn1cnc(=O)c(C#N)c1
CC(O)C(O)C1CNc2nc(N)nc(N)c2N1
COc1ccc(Cc2cnc(N)nc2N)cc1OC
COc1cncnc1N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1
O=C(NO)c1cnc(N2CC3C(C2)C3NCc2ccc3cc(F)ccc3n2)nc1
CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2
COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1
Design Rationale:
These are known drugs which contain the x0995 fragment and score well when docked into the Mpro-x1093 Protein structure (pdb code: 5RF7) targeting pharmacophore interactions at 3 of the following residues 41,44,140,142,143,144,163,166 and 189.
Other Notes:
SD file available on request