Submission Details

DYL-FNM-ab14920c
Molecule(s):
CO[C@@](N)(CCc1cc(Cl)cc(Cl)c1)CC[C@H](/C=C/C(=O)N[C@H](c1cnco1)C(CO)CO)[C@H](C(=O)O)c1c[nH]c(C)c1

DYL-FNM-ab14920c-1

CO[C@@](N)(CCc1cc(Cl)cc(Cl)c1)CC[C@H](/C=C/C(=O)N[C@H](c1cnco1)C(CO)CO)[C@H](C(=O)O)c1c[nH]c(C)c1

O=C(O)C[C@H](CCc1cc(Cl)cc(Cl)c1)CC[C@H](/C=C/C(=O)N[C@H](c1cnc[nH]1)C(CO)CO)[C@H](C(=O)O)c1c[nH]c(Cl)n1

DYL-FNM-ab14920c-2

O=C(O)C[C@H](CCc1cc(Cl)cc(Cl)c1)CC[C@H](/C=C/C(=O)N[C@H](c1cnc[nH]1)C(CO)CO)[C@H](C(=O)O)c1c[nH]c(Cl)n1

Cc1nc([C@@H](C(=O)O)[C@@H](/C=C/C(=O)N[C@H](c2cnc[nH]2)C(CO)CO)CC[C@@H](CCc2cc(Cl)cc(Cl)c2)CC(=O)O)c[nH]1

DYL-FNM-ab14920c-3

Cc1nc([C@@H](C(=O)O)[C@@H](/C=C/C(=O)N[C@H](c2cnc[nH]2)C(CO)CO)CC[C@@H](CCc2cc(Cl)cc(Cl)c2)CC(=O)O)c[nH]1

Design Rationale:

Compounds designed by eye by looking at the active site of the molecule, designed with the goal of acting as covalent inhibitor following Michael addition by Cys145. Binding activity measured using AutoDock Vina

Discussion:

Contributor: Dylan Brandt, FNM (Franklin & Marshall College) - Tue, 06 Oct 2020 18:35:11 +0000