Submission Details

WIL-UCB-7ba4ac3a
Molecule(s):
O=C(Nc1cncc2cc3c(cc12)OCO3)[C@@H]1CCOc2ccc(Cl)cc21

WIL-UCB-7ba4ac3a-1

O=C(Nc1cncc2cc3c(cc12)OCO3)[C@@H]1CCOc2ccc(Cl)cc21

3-aminopyridine-like Check Availability on Manifold View
CN(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

WIL-UCB-7ba4ac3a-2

CN(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

3-aminopyridine-like Check Availability on Manifold View
O=S(=O)(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

WIL-UCB-7ba4ac3a-3

O=S(=O)(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

Design Rationale:

Modify MAT-POS-b3e365b9-1 to increase electron density of isoquinoline, lock perpendicular binding conformation, pick up interaction to His164

Inspired By:
Discussion:

Contributor: Will Pitt, UCB - Tue, 26 Jan 2021 11:50:10 +0000