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. Author manuscript; available in PMC: 2016 Feb 12.
Published in final edited form as: J Med Chem. 2015 Dec 9;58(24):9498–9509. doi: 10.1021/acs.jmedchem.5b00929

Table 1.

Identification of 10 Novel hRRM1 Inhibitors Using in Silico Docking, Fluorescence Quenching, RR Inhibition Assays, and Growth Inhibition

Structure Docking scores (Schrödinger) % Fluorescence quenching KD (μM) Drug Effect (avg)a RR IC50 (μM)
(10 μM) (1 μM)
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Compound 1 (PB-Piperazine)		 −7.68 15; 35.55 ± 3.57 0.880 −0.396 23.9 ± 1.1
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Compound 2 (tetraHThioDIM)		 −5.28 31; ND 0.531 −0.199 61.74 ± 1.5
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Compound 3 (S-DiTDB)		 −4.04 34; ND 0.690 0.072 47.2 ± 2.1
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Compound 4 (OxoIsoIndoLys)		 −4.19 33; 9.68 ± 2.1 0.608 0.057 32.2 ± 1.3
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Compound 5 (ButHyNitNap)		 −4.67 30; ND 0.398 0.038 21.8 ± 1.1
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Compound 6 (DPSP)		 −5.28 50; 55.29 ± 8.25 0.043 −0.033 44.0 ± 5.0
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Compound 7 (NmetGAVTVH)		 −7.28 43; ND 0.158 0.108 45.2 ± 1.2
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Compound 8 (BoPEAP)		 −4.67 35; 10.82 ± 1.86 0.036 −0.076 23.6 ± 1.4
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Compound 9 (AEOHydBen)		 −5.84 29; ND 0.096 0.098 27.2 ± 1.2
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Compound 10 (MePAMLL)		 −5.69 32; ND −0.089 −0.219 35.7 ± 1.9
Hydroxyurea (control) NA NA NA NA 997 ± 0.11
a

Drug effect values are averaged from MDA-MB-231 and HCT116 cell lines. ND: KD’s not determined by fluorescence quenching due to the lack of sufficient quantities of the compound