Submission Details

CES-WAB-18e74d70
Molecule(s):
CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

CES-WAB-18e74d70-1
Duplicate of:
PET-SGC-c429dc17-1

CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

CC(=O)NCc1sccc1CN1CCC(O)CC1

CES-WAB-18e74d70-2

CC(=O)NCc1sccc1CN1CCC(O)CC1

Design Rationale:

CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1: By eye, docking (H-bonding with residues [GLU]166 and [HIS]163.) CC(=O)NCc1sccc1CN1CCC(O)CC1: By eye, docking (pi-pi stacking with [HIS]41, H-bonding with [CYS]44)

Other Notes:

Inspired by: AAR-POS-d2a4d1df-7, MAK-UNK-6435e6c2-8, and AAR-POS-d2a4d1df-12.

Discussion:

Contributor: Cesar Mares, Wabash College - Thu, 09 Dec 2021 12:14:16 +0000