Submission Details
Molecule(s):
Cc1cc(CC(O)C(=O)NCCCOCC2CN(c3ccc(C#N)cn3)CCC2O)no1
Design Rationale:
Inspired by fragments: X0387_0 ; X0397_0 ; X1077_0 Interactions assessed by eye. Secondary alcohol on piperidine ring system undergoes hydrogen-bonding interaction with Cysteine-44 residue. Piperidine nitrogen undergoes hydrogen-bonding with H2O network. Ether oxygen undergoes hydrogen-bonding interaction with Threonine-25 residue. Pyridine ring undergoes pi-pi stacking interaction with Histidine-41 residue. Pyridyl nitrogen undergoes hydrogen-bonding interaction with H2O network. Nitrile group undergoes hydrogen-bonding interaction with Glutamic acid-166 residue. Amide carbonyl undergoes hydrogen-bonding interactions with Glycine-143 and Cysteine-145 residues. Alpha positioned hydroxyl group undergoes hydrogen-bonding interaction with Histidine-164 residue. Nitrogen of isoxazole ring undergoes hydrogen-bonding interaction with Histidine-163 residue.
Other Notes:
Cannot comment on ease of synthesis or prior experience.