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Thiols Formal Charge -2
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| Molecule | Cat_No | Molecular_Weight | druglike | XScore-agonist pKd | Autodock-agonist kcal/mol | XScore-antagonist pKd | Autodock-antagonist kcal/mol | druglike_Rank | Index agonist | Index antagonist |
|
L203289 | 209.24 | 8.29 | 4.85 | -4.69 | 5.04 | -5.21 | 7 | 1 | 1 |
|
L228133 | 358.41 | 10.77 | 5.39 | 26.97 | 5.84 | 26.02 | 3 | 2 | 2 |
|
R257877 | 226.31 | 8.64 | 5.38 | 27.24 | 5.83 | 26.01 | 6 | 3 | 3 |
|
R429252 | 188.29 | 7.83 | 4.13 | -4.08 | 4.32 | -4.73 | 8 | 4 | 4 |
|
R265675 | 239.27 | 14.64 | 4.70 | -4.55 | 4.98 | -5.53 | 1 | 5 | 5 |
|
R461741 | 228.25 | 10.10 | 4.70 | -4.85 | 4.81 | -5.50 | 4 | 6 | 6 |
|
R623830 | 376.34 | -5.63 | 4.84 | 40.33 | 5.03 | 39.88 | 12 | 7 | 7 |
|
R624403 | 296.22 | -12.33 | 4.90 | -5.02 | 5.17 | -5.68 | 13 | 8 | 8 |
|
R733652 | 214.20 | 12.49 | 4.53 | -4.44 | 4.68 | -4.55 | 2 | 9 | 9 |
|
R887382 | 300.38 | 3.41 | 5.50 | 16.01 | 5.86 | 14.64 | 9 | 10 | 10 |
|
R887730 | 328.39 | 8.93 | 5.52 | 64.13 | 5.93 | 62.52 | 5 | 11 | 11 |
|
R887803 | 458.17 | -2.81 | 5.35 | 15.01 | 5.63 | 13.72 | 11 | 12 | 12 |
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R889741 | 352.37 | -2.09 | 5.52 | 41.26 | 5.47 | 40.94 | 10 | 13 | 13 |
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R889814 | 482.15 | -13.89 | 5.08 | -7.44 | 5.61 | -8.63 | 14 | 14 | 14 |
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