Submission Details
Molecule(s):
Cc1ccncc1Nc1cccc(N)n1
Cc1ccncc1Nc1cc(-c2ccccc2)cc(N)n1
Cc1ccncc1Nc1cc(-c2ccccc2CCS(N)(=O)=O)cc(N)n1
Cc1ccncc1Nc1ccc(CCS(N)(=O)=O)c(N)n1
CS(=O)(=O)NCc1ccc(CC2=CNC3NC=CC=C23)nc1N
Nc1nc(CC2=CNC3NC=CC=C23)c(N2CCN(O)CC2)cc1CCS(N)(=O)=O
Nc1nc(Cc2cccnc2)c(N2CCN(O)CC2)cc1CCS(N)(=O)=O
CS(=O)(=O)NCc1ccc2cc(N3CCN(O)CC3)c(Cc3cccnc3)nc2c1
CS(=O)(=O)NCc1cc2ccc(CS(N)(=O)=O)cc2nc1Cc1cccnc1
Cc1ccncc1N[C@@H]1C[C@@H](c2ccccc2)C[C@H](N)O1
Cc1ccncc1CN1C[C@@H](c2ccccc2CNS(C)(=O)=O)C[C@H](N)O1
NC(=O)CCc1ccccc1-c1cc(N)nc(Nc2cccnc2)c1
NC(=O)CC1Cc2ccccc2CC1Nc1cccnc1
Design Rationale:
Used fragment hotspot mapping to identify highly scoring areas within the bound fragments in the fragment screen. Linked and merged combinations of highly scoring subfragments from only the noncovalent set.