Submission Details
Molecule(s):
O=C(CCC1CC(F)C(=O)N1)Cc1c[nH]c2ncncc12
CC(=O)CC(C(=O)CCC1CC(F)C(=O)N1)c1c[nH]c2ncncc12
O=C1NC(CCC(=O)N(c2cccnc2)c2c[nH]c3ncncc23)CC1F
CC(=O)c1ccncc1N(C(=O)CCC1CC(F)C(=O)N1)c1c[nH]c2ncncc12
CC(=O)c1ccnc(-c2cccc(Cl)c2)c1N(C(C)=O)c1c[nH]c2ncncc12
CC(=O)c1ccnc(-c2cc(F)cs2)c1N(C(C)=O)c1c[nH]c2ncncc12
O=C1NC(C2CC2C(=O)Nc2c[nH]c3ncncc23)CC1F
Design Rationale:
Tried to capture the best of both worlds here, including covalent and non covalent interactions. Covalent that were hits were very similar, not sure how much information is there, apart from it binds covalently. How much varied is the covalent warhead library (no Michael acceptors)? All done by eye, no time to use more thorough techniques...(apologies!)