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. 2022 Jun 25;13:3636. doi: 10.1038/s41467-022-31269-5

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© The Author(s) 2022

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 2 — a Docking of 2 and 3 shows the position of the heterocycle over the heme (purple) and key contacts with Phe231. Docking based on PDB 3PM0. b Dose–responses in CYP1B1 activity assay (n = 3 independent samples; the error bars correspond to the standard deviation of the three replicates). c Comparison for 1–3 of selectivity index (SI; for three CYP systems indicated in the inset) and potency in CYP1B1. The IC₅₀ (in μM) is shown as the negative log to enable comparison over a wide range.