Submission Details
Molecule(s):
C=CC(=O)Nc1cccc(C(=O)N2CCSCC2)c1
O=C(Nc1cccc(C(=O)N2CCSCC2)c1)C(F)Cl
CC#CC(=O)Nc1cccc(C(=O)N2CCSCC2)c1
C=CC(=O)N1CCN(Cc2cccc3ccccc23)CC1
CC#CC(=O)N1CCN(Cc2cccc3ccccc23)CC1
O=C(C(F)Cl)N1CCN(Cc2cccc3ccccc23)CC1
Design Rationale:
Covalent fragments with more drug-like warheads as discussed on the forum. Fragments 786 and 0830 (together with 749 in an earlier proposal) have a different way of approaching the catalytic Cys 145. Testing these designs will show which approach is most suitable for which warhead.