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Chemoinformatic identification of novel inhibitors against Mycobacterium tuberculosis L-aspartate α-decarboxylase
Reetu Sharma, Roopa Kothapalli, Antonius M.J. Van Dongen and Kunchithapadam Swaminathan
Supplementary tables
Table S2. The ADMET properties of the 28 ligands. The ligands that interact with Pyr25 are in bold. The entries of Table 2 are
underlined. The definitions of the properties are as in Table 2.
Molecule ID MW HD HB
QPlogPo/
w QPlogS QPlogHERG
QP-
PCaco
Percent hu-
man oral ab-
sorption
FDA database
ZINC00895296
150.08
8 2 5.4 -0.399 -0.479 1.033 1.573 28.133
ZINC03831017
182.17
3 6 10.2 -3.06 -0.091 -2.987 82.485 30.372
ZINC02556854
182.17
3 6 10.2 -3.08 -0.081 -2.954 62.848 28.137
ZINC02041302
182.17
3 6 10.2 -3.099 -0.07 -3 49.602 26.19
ZINC02507451
307.96
6 4 6.8 0.252 -1.433 -3.38 513.35 76.934
ZINC00895297
150.08
8 2 5.4 -0.415 -0.47 1.069 1.472 27.518
ZINC01532640
182.17
3 6 10.2 -3.093 -0.074 -2.989 55.067 27.033
ZINC03830878 180.15 5 8.3 -1.697 -0.812 -2.529 106.912 53.326
1
7
ZINC12358606
150.08
8 2 5.4 -0.415 -0.47 1.069 1.472 27.518
ZINC03831018
182.17
3 6 10.2 -3.084 -0.08 -3.046 64.442 28.312
ZINC12362045
182.17
3 6 10.2 -3.074 -0.084 -2.964 68.789 28.879
ZINC00967474
133.16
5 2 4 -2.033 -0.416 -1.401 41.887 44.073
ZINC03830688
307.96
6 4 6.8 0.253 -1.378 -3.278 538.306 77.308
ZINC03606295
150.13
1 4 8.5 -1.722 -0.861 -2.105 192.429 57.744
ZINC01532526
146.14
6 5 5.5 -4.215 1.237 -0.419 1.03 2.491
ZINC03830875
180.15
7 5 8.3 -1.689 -0.677 -2.678 106.382 53.333
ZINC05177572 136.113 2 4.5 -0.551 -2.262 -2.942 166.698 63.49
ZINC01529732 179.19 4 5.5 -2.512 -0.261 -0.059 0.66 9.007
Maybridge
database
LIGAND10436
154.16
8 3 6 -0.859 -1.13 -3.286 125.584 59.484
LIGAND7497
166.19
7 1 4 0.825 -2.516 -3.899 634.788 81.939
LIGAND6555
152.15
2 2 3.5 0.464 -1.13 -3.427 687.454 80.444
ZINC database
ZINC18141652
194.14
1 4 9.8 -2.03 -0.376 -1.262 3.574 24.959
ZINC03871163 196.21 3.8 8.3 -1.308 -0.389 -2.866 89.098 54.183
2
8
ZINC00901606
156.09
8 0 2.5 -0.055 -0.662 -0.907 6.464 41.131
ZINC01583698
181.18
8 7 9.5 -2.769 0.698 -3.805 11.541 16.783
ZINC08733367 125.13 1 2.5 0.538 -1.075 -3.179 572.481 79.456
ZINC02597098
156.09
8 2 4 -0.144 -0.835 0.677 1.404 28.743
ZINC02036492
174.19
6 1 4 1.228 -1.746 -1.534 74.793 67.672
3