Submission Details
Molecule(s):
Cc1[nH]nc(-c2c[nH]c3c(C4CC(CO)CC4C(=O)Nc4cccnc4)cccc23)c1C
Design Rationale:
Inspired by fragments: X0072_0 ; X0104_0 ; X0107_0 Interactions assessed by eye. Pyridyl nitrogen undergoes hydrogen-bonding interaction with Histidine-163 residue. Amide carbonyl group undergoes hydrogen bonding interaction with Glutamic acid-166 residue. Primary alcohol undergoes hydrogen-bonding interaction with Serine-46 residue. Core indole ring undergoes pi-pi stacking interaction with Histidine-41 residue. Pyrazole nitrogens undergo hydrogen-bonding interactions with Glutamic acid-166 and Threonine-190 residues.
Other Notes:
Cannot comment on ease of synthesis or prior experience.