Submission Details

JOH-MSK-cef8a2bc

Molecule(s):

N#CC1(CS(=O)(=O)N2Cc3cc(Cl)c(Cl)cc3C3(C2)C(=O)N(c2cncc4ccccc24)C(=O)N3CC2CCC(=O)NC2)CC1

JOH-MSK-cef8a2bc-1

N#CC1(CS(=O)(=O)N2Cc3cc(Cl)c(Cl)cc3C3(C2)C(=O)N(c2cncc4ccccc24)C(=O)N3CC2CCC(=O)NC2)CC1

Check Availability on Manifold View

Design Rationale:

Combination of improvement of VLA-UNK-56836b69-2 over VLA-UCB-50c39ae8-2 (presumed to be due to second chloro substituent) with JOH-MSK-949975c8.

Other Notes:

Submitted to facilitate free energy calculations.

Inspired By:

O=C1N[C@]2(CCOc3cc(Cl)c(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-56836b69-2

N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)C(=O)N(c2cncc4ccccc24)C(=O)N3CC2CCC(=O)NC2)CC1

JOH-MSK-949975c8-1

O=C1C[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-50c39ae8-2

Discussion:

Contributor: John Chodera, MSKCC - Sat, 01 Jan 2022 20:53:49 +0000