Dataset for S. Sakamuru, et al., 'Profiling the Tox21 Compound Library for Their Inhibitory Effects on Cytochrome P450 Enzymes' published in Int'l Journal of Molecular Sciences, DOI https://doi.org/10.3390/ijms26114976 The screening data are available at https://tripod.nih.gov/pubdata/ and in PubChem at https://pubchem.ncbi.nlm.nih.gov/ (PubChem Assay IDs for CYP assays are 1671199, 1671198, 1671197, 1671196, and 1671201 and for Luciferase assay is 1224835).