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β-Lapachone is predicted to bind in the IDO1 active site. Computational modeling at the IDO1 active site and IC50 values for inhibition of purified human recombinant IDO1 for (A) dehydro-α-lapachone (2,2-dimethyl-2H-benzo[g]chromene-5,10-dione) and (B) β-lapachone (3,4-dihydro-2,2-dimethyl-2H-naphthol[1,2-b]pyran-5,6-dione).
