Table 1.
ID † | Chemical | 2D Structure | ZINC ID | Mw | IC50 (μM) | LE ‡ |
---|---|---|---|---|---|---|
1 | Phenylthiourea (PTU) | ZINC03875720 | 152 | 1 | 0.84 | |
2 | Kojic acid | ZINC13831818 | 142 | 29 | 0.64 | |
3 | Thioacetazone | ZINC17970372 | 236 | 14 | 0.43 | |
4 | Ambazone | ZINC18066619 | 237 | 15 | 0.42 | |
5 | Methimazole | ZINC01187543 | 114 | 94 | 0.81 | |
6 | Carbimazole | ZINC00001091 | 186 | >2000 | - | |
7 | Thiouracil | ZINC05127810 | 128 | 215 | 0.64 | |
8 | Methylthiouracil | ZINC05037820 | 142 | 266 | 0.56 | |
9 | Propylthiouracil | ZINC04640636 | 170 | 375 | 0.44 |
† All chemicals in following Table 2, Table 3 and Table 4 have the identical IDs to those in Table 1; MW and IC50 mean molecular weight and half maximal inhibitory concentration, respectively; ‡ LE indicates ligand efficiency that is defined as 1.4 × (−log10IC50)/N, where N is the number of non-hydrogen atoms [32].