Submission Details
Molecule(s):
Cc1cc(CN(CC(=O)N2CCN(C)c3ccc(S(N)(=O)=O)cc32)C(=O)NC2CC2)no1
Cc1cc(CN(CC(=O)c2cc(F)cc3c2N=C(S(N)(=O)=O)C3)C(=O)NC2CC2)no1
Cc1cc(CN(CC(=O)c2cc(C#N)cc3c2N=C(S(N)(=O)=O)C3)C(=O)NC2CC2)no1
Design Rationale:
A merge that populates all subsites (S1,S1',S2,S3) x0397 reaches from S1 to S1', the N-methyl group points to S2 and S3. x1093 reaches from S1 to S2 - use the S2 half, which grows straight off the N-methyl carbon of x0397. x0946 lines up its benzene ring with the x1093 piperazine ring, and from there puts its sulfonamide group into S3. Two more speculative variations: change the double-ring with the indole of x0104, but keep the sulfonamide of x0946; and try both the nitrile and fluoro for the H61/M165 pocket.
Other Notes:
Not clear if the conformational changes of x0397 will accommodate all the other S2/S3 things.