Submission Details
Molecule(s):
N#Cc1ccc([S+]([O-])c2c(N(C(=O)CCl)C3C=CS(=O)(=O)C3)nn(C3CC(O)C3)c2N)cn1
N#Cc1ccc(Oc2cc3c(nc2N(C(=O)CCl)C2C=CS(=O)(=O)C2)CNCN3c2ncc(O)o2)cn1
N#Cc1ccc(Cc2c(N(C(=O)CCl)C3C=CS(=O)(=O)C3)nn(C3=CCCCO3)c2Cl)cn1
Design Rationale:
Linking of covalent and noncovalent fragments X1375, X1077 by a GA-based design algorithm using fragment poses as guidelines. Limits were max_atoms 60, max_rotbonds, and a bad groups filter. Final 100 designs were re-docked with constraints on the covalent bond and the top 3 designs posted here.
Other Notes:
PDB file attached.