Submission Details
Molecule(s):
CC(=O)NCCC1=NC2C=CC=C(CN3CCN(C(C)=O)CC3)C2=C1
CC(=O)N1CCN(CC2=CC=CC3N=C(CCN)C=C23)CC1
Design Rationale:
Molecule 1) The melatonin-like fragment x0104 and the covalent x0830 fragment superpose perfectly in their aromatic regions. The designed molecule would interact covalently with C145 and the melatonin-like interactions would drive its positioning in the active site. This would be a perfect example of fragment tethering. 2) Other possibilities would be to remove the non-interacting tail of the melatolin-like fragment;