Submission Details
Molecule(s):
NCC1CCc2[nH]c(C3CCCN(C(=O)CCl)C3)cc2C1
NCC1CCc2nc(C3CCCN(C(=O)CCl)C3)sc2C1
Design Rationale:
Visualisation of covalent hits vs. non-covalent hits; looked at mass spec data provided for covalent inhibitors; compared orientation of covalent vs. non-covalent to determine best covalent inhibitor to be used to grow into non-covalent region (0759/0749) Introduced flexibility into ring by modifying aromatic to cyclohexyl + addition of alkyl amine in attempt to garner additional interactions with Gln189 to improve binding