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Thiols Formal Charge 1
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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 |
|
L125962 | 341.40 | -6.98 | 5.60 | -1.71 | 5.54 | -1.84 | 13 | 1 | 1 |
|
L407097 | 394.51 | 5.97 | 5.84 | -4.15 | 6.20 | -3.41 | 2 | 2 | 2 |
|
L407178 | 341.41 | -17.32 | 5.19 | -3.23 | 5.77 | -5.02 | 21 | 3 | 3 |
|
L410942 | 428.48 | -3.93 | 5.30 | -4.15 | 5.49 | -4.42 | 11 | 4 | 4 |
|
L137219 | 374.28 | -14.44 | 5.35 | -6.82 | 5.93 | -7.90 | 18 | 5 | 5 |
|
L137243 | 385.46 | -10.85 | 5.01 | -5.98 | 5.63 | -5.74 | 15 | 6 | 6 |
|
L146579 | 341.41 | -2.28 | 5.39 | -2.90 | 5.70 | -3.20 | 10 | 7 | 7 |
|
L148466 | 339.39 | -11.18 | 5.47 | -6.60 | 6.03 | -7.82 | 16 | 8 | 8 |
|
L228109 | 428.53 | -30.35 | 5.73 | -5.93 | 6.13 | -5.09 | 29 | 9 | 9 |
|
L293792 | 399.49 | -31.15 | 5.74 | -8.24 | 6.35 | -8.32 | 30 | 10 | 10 |
|
R127744 | 551.12 | -11.29 | 5.63 | -8.78 | 6.22 | -8.24 | 17 | 11 | 11 |
|
R308374 | 227.33 | -1.51 | 5.19 | -5.77 | 5.34 | -6.57 | 7 | 12 | 12 |
|
R394599 | 293.36 | 8.24 | 5.32 | -6.12 | 5.75 | -8.10 | 1 | 13 | 13 |
|
R394696 | 322.36 | -14.50 | 5.33 | -2.53 | 5.87 | -4.72 | 19 | 14 | 14 |
|
R394793 | 322.36 | -10.66 | 5.25 | -7.01 | 5.63 | -7.73 | 14 | 15 | 15 |
|
R413178 | 295.35 | -4.81 | 5.42 | -6.15 | 5.69 | -7.75 | 12 | 16 | 16 |
|
R413380 | 277.36 | -1.44 | 5.30 | -2.21 | 5.85 | -3.04 | 6 | 17 | 17 |
|
R413429 | 307.34 | -1.99 | 5.40 | -2.91 | 5.53 | -3.99 | 9 | 18 | 18 |
|
R475033 | 250.41 | 3.41 | 4.55 | -6.01 | 4.75 | -5.66 | 3 | 19 | 19 |
|
R587346 | 227.33 | -1.51 | 5.15 | -5.55 | 5.26 | -6.66 | 7 | 20 | 20 |
|
R602914 | 295.38 | 0.12 | 5.83 | -6.69 | 6.33 | -7.44 | 4 | 21 | 21 |
|
R142166 | 432.95 | -33.03 | 5.79 | -9.13 | 5.92 | -7.69 | 34 | 22 | 22 |
|
R147370 | 467.39 | -35.96 | 5.87 | -9.11 | 6.22 | -8.30 | 36 | 23 | 23 |
|
R148822 | 398.50 | -26.18 | 6.11 | -8.94 | 6.38 | -7.73 | 26 | 24 | 24 |
|
R379352 | 157.26 | 0.04 | 5.18 | -3.49 | 5.29 | -4.15 | 5 | 25 | 25 |
|
R396559 | 217.27 | -19.67 | 5.05 | -5.63 | 5.27 | -6.77 | 22 | 26 | 26 |
|
R396567 | 245.32 | -19.69 | 5.16 | -6.18 | 5.59 | -7.18 | 23 | 27 | 27 |
|
R496391 | 257.33 | -20.24 | 5.47 | -6.64 | 5.76 | -7.76 | 24 | 28 | 28 |
|
R557528 | 373.49 | -23.32 | 5.88 | -5.17 | 6.30 | -5.11 | 25 | 29 | 29 |
|
R558788 | 377.53 | -17.25 | 5.65 | -5.82 | 6.08 | -8.60 | 20 | 30 | 30 |
|
R839868 | 458.56 | -31.49 | 5.74 | -5.49 | 6.19 | -4.61 | 33 | 31 | 31 |
|
R840858 | 488.58 | -27.05 | 5.48 | -4.76 | 5.78 | -3.32 | 27 | 32 | 32 |
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R885223 | 412.53 | -31.47 | 6.12 | -8.15 | 6.44 | -8.69 | 32 | 33 | 33 |
|
R886289 | 477.40 | -31.34 | 5.87 | -9.18 | 6.07 | -8.48 | 31 | 34 | 34 |
|
R886866 | 399.49 | -33.23 | 5.93 | -8.58 | 6.36 | -8.99 | 35 | 35 | 35 |
|
R888834 | 388.47 | -40.64 | 5.75 | -9.14 | 5.40 | -7.31 | 37 | 36 | 36 |
|
R890537 | 412.53 | -27.06 | 5.87 | -9.10 | 6.28 | -7.44 | 28 | 37 | 37 |
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