Submission Details
Molecule(s):
NC(/C=C/S(=O)(=O)Nc1c[nH]cn1)Cc1ccc2cc[nH]c2c1
Design Rationale:
Vinylsulfonamide. The compound was docked as a covalent adduct (to the active site cysteine C145) using pdb 6yb7 and Nanome (Virtual Reality). Inspired by Cys-modifying acrylamides (e.g., afatinib, ibrutinib, neratinib).
Other Notes:
In the model, the indole nitrogen interacts with the side chain of Gln189. The amine H-bonds to Asn142, and one of the sulfonyl oxygens H-bonds to Gly143. There is also an intramolecular H bond between the amine and one of the imidazole nitrogens. More based on fragment x1119 (which was not part of the pull-down menu).