Supplementary Table 1. List of 6-TG analogs used for docking human ATR1 3D structure

No. / Molecular Formula / Formula Weight / Molar Refractivity cm3 / Index of Refraction / Density g/cm3 / Structure
1 / C10H15N5O4
2-(hydroxymethyl)-5-(6-imino-5,6-dihydro-1H-purin-9(4H)-yl)tetrahydrofuran-3,4-diol / 269.2572 / 59.95 ± 0.5 / 0.907 ± 0.05 / 2.10 ± 0.1 /
2 / C11H17N3O5
2-(7-hydroxy-3a,4,5,7a-tetrahydro-3H-imidazo[4,5-c]pyridin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol / 271.26978 / 60.45 ± 0.5 / 1.810 ± 0.05 / 1.93 ± 0.1 /
3 / C10H14ClN5O4
2-(2-amino-6-chloro-4H-purin-9(5H)-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol / 303.70226 / 64.55 ± 0.5 / 1.912 ± 0.05 / 2.20 ± 0.1 /
4 / C10H14ClN5O4
2-(6-amino-2-chloro-4H-purin-9(5H)-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol / 303.70226 / 64.55 ± 0.5 / 1.912 ± 0.05 / 2.20 ± 0.1 /
5 / C10H14BrN5O4
2-(6-amino-2-bromo-4H-purin-9(5H)-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol / 348.15326 / 67.51 ± 0.5 / 1.940 ± 0.05 / 2.47 ± 0.1 /
6 / C10H14IN5O4
2-(6-amino-2-iodo-4H-purin-9(5H)-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol / 395.15373 / 72.61 ± 0.5 / 1.994 ± 0.05 / 2.71 ± 0.1 /
7 / C10H14FN5O4
2-(6-amino-2-fluoro-4H-purin-9(5H)-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol / 287.247663 / 59.82 ± 0.5 / 1.876 ± 0.05 / 2.19 ± 0.1 /
8 / C12H19N5O4
2-(6-amino-2-ethyl-4H-purin-9(5H)-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol / 297.31036 / 68.99 ± 0.5 / 1.813 ± 0.05 / 1.86 ± 0.1 /
9 / C16H19N5O4
2-(6-amino-2-phenyl-4H-purin-9(5H)-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol / 345.35316 / 85.06 ± 0.5 / 1.816 ± 0.05 / 1.76 ± 0.1 /
10 / C10H14BrN5O4
2-(2-amino-6-bromo-4H-purin-9(5H)-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol / 348.15326 / 67.51 ± 0.5 / 1.940 ± 0.05 / 2.47 ± 0.1 /
11 / C10H14IN5O4
2-(2-amino-6-iodo-4H-purin-9(5H)-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol / 348.15326 / 67.51 ± 0.5 / 1.627 ± 0.02 / 1.391 ± 0.06 /
12 / C16H25N5O4
2-(2-amino-6-cyclohexyl-4H-purin-9(5H)-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol / 351.4008 / 85.06 ± 0.5 / 1.816 ± 0.05 / 1.79 ± 0.1 /
13 / C16H25N5O4
2-(2-amino-6-cyclohexyl-4H-purin-9(5H)-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol / 351.4008 / 85.06 ± 0.5 / 1.816 ± 0.05 / 1.79 ± 0.1 /
14 / C10H14N6O6
2-(2-amino-6-nitro-4H-purin-9(5H)-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol / 314.25476 / 65.61 ± 0.5 / 1.974 ± 0.05 / 2.35 ± 0.1 /
15 / C10H12Cl2N4O4
2-(2,6-dichloro-4H-purin-9(5H)-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol / 323.13268 / 67.24 ± 0.5 / 1.854 ± 0.05 / 2.15 ± 0.1 /
16 / C10H12BrClN4O4
2-(2-bromo-6-chloro-4H-purin-9(5H)-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol / 367.58368 / 70.20 ± 0.5 / 1.880 ± 0.05 / 2.39 ± 0.1 /