Submission Details
Molecule(s):
C#Cc1ccc(Nc2csc(CS(=O)(=O)Cc3cccc4c3CN(C(=O)CCl)CC4)c2)nc1
C#Cc1ccc(Nc2csc(CS(=N)(=O)Cc3cccc4c3CN(C(=O)CCl)CC4)c2)nc1
C#Cc1ccc(Nc2csc(NS(=O)(=O)Cc3cccc4c3CN(C(C)=O)CC4)c2)nc1
C#Cc1cncc(Nc2csc(NS(=O)(=O)CCN3CCN(C(=O)CCl)CC3)c2)c1
C#Cc1cncc(Nc2csc(NS(=O)(=O)c3ccc4c(c3)CCN(C(=O)CCl)C4)c2)c1
O=C(CCl)N1CCc2cccc(CS(=O)(=O)Nc3cc(CN4CCC(O)CC4)cs3)c2C1
Design Rationale:
Compounds designed by eye, attempting to combine both covalent and non-covalent fragments. Conducted preliminary evaluation with KDeep - OC1CCN(CC2C=C(NS(CC3C4CN(C(CCl)=O)CCC=4C=CC=3)(=O)=O)SC=2)CC1 appears to be the most promising candidate.