Submission Details

IVS-FNM-fbbb64fc
Molecule(s):
COC(=O)N(CCC1CCc2cc(CN)ncc2C1C1C=CN=C1)C(CC(C#N)C(C)(C)Cc1ccc(N)cc1)C1CCCCC1

IVS-FNM-fbbb64fc-1

COC(=O)N(CCC1CCc2cc(CN)ncc2C1C1C=CN=C1)C(CC(C#N)C(C)(C)Cc1ccc(N)cc1)C1CCCCC1

Design Rationale:

I built this structure trying to find a large molecule that fits closely in the grooves of the active site. I used autodock vina to get the binding energy.

Discussion:

Contributor: IVS, FNM(Franklin and Marshall College) - Tue, 06 Oct 2020 18:28:40 +0000