Submission Details
Molecule(s):
Nc1cncc(NC(=O)c2ccc(N3CCC(CN(C(=O)CCl)C4C=CS(=O)(=O)C4)OCN3C(=O)CCl)cn2)c1
O=C(CCl)N1C=CC(N(C(=O)CCl)C2C=CS(=O)(=O)C2)=CC1
Cc1c(N)cncc1NC(=O)CC(c1ccsc1)C1C=C(N(C(=O)CCl)C2C=CS(=O)(=O)C2)C=CN1C(=O)CCl
C#Cc1ncnc2[nH]c(C3CCCN(C(=O)CCl)C3)nc12
C#Cc1ncnc2c1N=C(C1CN(C(=O)CCl)CCN1[S](=O)=O)[N]2
C#Cc1ncnc2c1nc(C1CCCN(C(=O)CCl)C1)n2CC(=O)C(Cc1ccc(O)cc1)NC(C)=O
C#Cc1ncnc2c1nc(C1CCCN(C(=O)CCl)C1)n2CC(=O)CN1C=C(N)C=NC1
Design Rationale:
These are each based on a covalent fragment, retaining the chloroacetemide group modelled as linking to Cys145, and elaborated by copying groups from non-covalent fragments bound at adjacent positions. The compounds have a second reactive group (cloroacetemide or ethynylpurine) modelled to approach Cys44.
Other Notes:
x1375 x1077 x0107 x0995 x0387 x0749 x0967 x0995