COMPUTATIONAL DISCOVERY OF NOVEL LOW MICROMOLAR HUMAN PREGNANE X RECEPTOR ANTAGONISTS

Data Supplement

Files in this Data Supplement:

• Data Supplement - Supplemental Table 1. SCUT database

  Supplemental Table 2. BIOMOL natural products database

  Supplemental Table 3. BIOMOL known bioactives database

  Supplemental Table 4. MiniMaybridge database

• Data Supplement - Supplemental Figure 1. A792611 mapped to the PXR antagonist pharmacophore and Fit score = 2.798

  Supplemental Figure 2� Structures of other SPB analogs evaluated and itraconazole

  Supplemental Figure 3. Mapping of leflunomide (A) and metabolite A771726 (B) to the PXR antagonist
  pharmacophore. (C) structure of A771726