Compound 34 is an inhibitor of NorA, but not Pgp.
Compound 12 is an inhibitor of Pgp, but not NorA. Compound 8 is an inhibitor of both NorA and Pgp. The green dots represent
the GRID DRY field at −0.5 kcal mol–1, and
the blue dots represent the N1 field at −3.5 kcal mol–1. The O field is not visible at −3.5 kcal mol–1. The polar capacity values (CW5, energy = −3.0 kcal mol–1) are 0.24 for compound 34, 0.07 for
compound 8, and 0.12 for compound 12. The
capacity values at the same energy level for the entire data set and,
for comparison, for the compounds biricodar, elacridar, tariquidar,
and timcodar are given in the Supporting Information.