Submission Details

JOH-MSK-b735e33c
Molecule(s):
O=C1CCC(CN2C(=O)N(c3cncc4ccccc34)C(=O)[C@@]23CCOc2cc(Cl)c(Cl)cc23)CN1

JOH-MSK-b735e33c-1

O=C1CCC(CN2C(=O)N(c3cncc4ccccc34)C(=O)[C@@]23CCOc2cc(Cl)c(Cl)cc23)CN1

3-aminopyridine-like Check Availability on Manifold View
Design Rationale:

Hybrid of VLA-UNK-f702bf1c-5 with VLA-UNK-56836b69-2, where both are predicted to improve potency over VLA-UCB-50c39ae8-2 by Folding@home Sprint 11 and appear to be combinable.

Other Notes:

Submitted to facilitate inclusion of this design in free energy calculations.

Inspired By:
Discussion:

Contributor: John Chodera, MSKCC - Sat, 01 Jan 2022 20:48:39 +0000