Submission Details
Molecule(s):
NS(=O)(=O)c1ccc2c(c1)CN(CC(=O)Nc1cccnc1)CCC2
CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3ccncc3)cc(F)cc12
CC(=O)NCCc1c[nH]c2c(NCC(=O)Nc3cccnc3)cc(F)cc12
NS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1c[nH]c3ncccc13)CCC2
NS(=O)(=O)c1ccc2c(c1)CN(C(=O)Cc1c[nH]c3ncccc13)CC2
NS(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1cccnc1)CCC2
NS(=O)(=O)c1ccc2c(c1)CN(CC(=O)Nc1cccnc1)CC2
NS(=O)(=O)c1ccc2c(c1)CN(C(=O)Cc1c[nH]c3ncccc13)CCC2
NS(=O)(=O)c1ccc2c(c1)CN(CC(=O)NCc1c[nH]c3ncccc13)CCC2
CS(=O)(=O)NCC(CC(=O)Nc1cccnc1)c1ccccc1
NS(=O)(=O)c1ccc2c(c1)CCCN2CC(=O)Nc1cccnc1
NS(=O)(=O)c1ccc2c(c1)CCN(CC(=O)Nc1cccnc1)C2
NS(=O)(=O)c1ccc2c(c1)CCCCN2CC(=O)Nc1cccnc1
TAM-UNI-c140e31a-15
Duplicate of:
ELE-IMP-dfb36048-1
CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12
CC(=O)NCCc1c[nH]c2c(N3CCCC3C(N)=O)cccc12
NS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1c[nH]c3ncccc13)CCCC2
NS(=O)(=O)c1ccc2c(c1)CCCCN2C(=O)Cc1c[nH]c2ncccc12
O=C(Nc1cccnc1)Nc1c[nH]c2ncccc12
CS(=O)(=O)NCc1c[nH]c2c(CC(=O)Nc3ccncc3)cc(F)cc12
CS(=O)(=O)Cc1c[nH]c2c(C(Nc3cccnc3)C(=O)Nc3ccncc3)cc(F)cc12
CC(=O)NCCc1c[nH]c2c(C(Nc3cccnc3)C(=O)Nc3ccncc3)cc(F)cc12
Design Rationale:
The X-Ray hits were re-docked using multiple protein conformations. A fragment merging strategy was applied for only those docking hits which were found overlapping with the original fragments. The designed molecules were re-docked in the multiple protein conformation model to compare the docking poses with the X-ray structures. The best designed hits were selected for submission.