Submission Details
Molecule(s):
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCN1CCN(C(=O)CCl)CC1
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCN1CCN(C(=O)CCl)CC1
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(c1ccccc1)N1CCN(C(=O)CCl)CC1
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CN1CCN(C(=O)CCl)CC1)c1ccccc1
Design Rationale:
Merging fragments 770 and 967 by attaching piperazine to peptide chain where the two fragments merge. Have varied carbon linker between piperazine and chain so the ring can have the flexibility to twist so the chloride can covalently bind. Have included compounds with and without aromatic ring to interact where the aromatic wheel is in many fragments.