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Correlation of nondenaturing ESI-MS analyses and inhibition results for JMJD2E inhibitors. (a) Compounds were grouped in five ranking sets reflecting the strength of binding to the JMJD2E·Fe(II)·Zn(II) complex ( E ). Rank 1: ∼1:4 ratio unbound:bound; rank 2: ∼1:2 unbound:bound; rank 3: ∼1:1 unbound:bound; rank 4: ∼4:1 unbound:bound, and rank 5: ∼10:1 unbound:bound. The MS spectra show examples of data for representative compounds from each ranking set. Some samples (11 of the 73 compounds tested) were not considered to produce spectra of sufficient quality for classification and were thus excluded from the ranking. (b) Initial rates of all compounds tested as JMJD2E inhibitors (100 μM) binding rank as determined by ESI-MS, demonstrating correlation between the two data sets. <t>Kendall’s</t> τ B = 0.58 ( p < 0.0001), Spearman’s ρ = 0.72 ( p < 0.0001).
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Correlation of nondenaturing ESI-MS analyses and inhibition results for JMJD2E inhibitors. (a) Compounds were grouped in five ranking sets reflecting the strength of binding to the JMJD2E·Fe(II)·Zn(II) complex ( E ). Rank 1: ∼1:4 ratio unbound:bound; rank 2: ∼1:2 unbound:bound; rank 3: ∼1:1 unbound:bound; rank 4: ∼4:1 unbound:bound, and rank 5: ∼10:1 unbound:bound. The MS spectra show examples of data for representative compounds from each ranking set. Some samples (11 of the 73 compounds tested) were not considered to produce spectra of sufficient quality for classification and were thus excluded from the ranking. (b) Initial rates of all compounds tested as JMJD2E inhibitors (100 μM) binding rank as determined by ESI-MS, demonstrating correlation between the two data sets. Kendall’s τ B = 0.58 ( p < 0.0001), Spearman’s ρ = 0.72 ( p < 0.0001).

Journal: Journal of Medicinal Chemistry

Article Title: Selective Inhibitors of the JMJD2 Histone Demethylases: Combined Nondenaturing Mass Spectrometric Screening and Crystallographic Approaches †

doi: 10.1021/jm901680b

Figure Lengend Snippet: Correlation of nondenaturing ESI-MS analyses and inhibition results for JMJD2E inhibitors. (a) Compounds were grouped in five ranking sets reflecting the strength of binding to the JMJD2E·Fe(II)·Zn(II) complex ( E ). Rank 1: ∼1:4 ratio unbound:bound; rank 2: ∼1:2 unbound:bound; rank 3: ∼1:1 unbound:bound; rank 4: ∼4:1 unbound:bound, and rank 5: ∼10:1 unbound:bound. The MS spectra show examples of data for representative compounds from each ranking set. Some samples (11 of the 73 compounds tested) were not considered to produce spectra of sufficient quality for classification and were thus excluded from the ranking. (b) Initial rates of all compounds tested as JMJD2E inhibitors (100 μM) binding rank as determined by ESI-MS, demonstrating correlation between the two data sets. Kendall’s τ B = 0.58 ( p < 0.0001), Spearman’s ρ = 0.72 ( p < 0.0001).

Article Snippet: Statistical analyses on correlation between MS and % inhibition rankings were carried out using Kendall’s τ B and Spearman’s rank correlation tests, using StatsDirect, http://www.statsdirect.com .

Techniques: Inhibition, Binding Assay