Thiols For Screening

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MoleculeCAT_NO Molecular_Weight druglike XScore-agonist pKd Autodock-agonist kcal/mol XScore-antagonist pKd Autodock-antagonist kcal/mol druglike_Rank Index agonist Index antagonist
A57406 143.17 -6.99 4.04 7.65 4.72 -4.55 3 1 1
127906 133.20 -14.59 4.36 -3.40 4.46 -4.09 5 2 2
48140 114.17 -5.69 4.21 -3.21 4.46 -4.19 97 3 3
371599 193.21 -16.33 4.28 16.62 4.92 -6.12 3 4 4
63710 150.20 -8.48 4.76 -3.67 4.98 -5.43 113 5 5
63750 150.18 0.43 4.60 -4.58 4.71 -4.26 39 6 6
852678 152.18 2.61 3.90 8.97 4.27 -4.95 1 7 7
63860 119.21 -0.03 4.26 -2.85 4.33 -3.52 2 8 8
116270 161.22 -10.54 4.89 -1.64 5.23 -6.35 4 9 9
63851 112.15 -7.88 4.13 -2.35 4.16 -4.09 106 10 10
186686 229.22 -15.17 4.28 37.18 5.13 -6.97 6 11 11
148202 110.16 2.98 4.14 -3.61 4.23 -3.79 22 12 12
125571 200.69 -7.61 4.28 -4.39 5.02 -5.55 2 13 13
125237 143.61 3.05 4.43 -3.90 4.52 -4.24 20 14 14
B89507 134.26 4.69 4.47 -4.59 4.41 -5.40 12 15 15
451088 134.24 14.23 3.93 -1.31 4.35 -5.00 1 16 16
31770 134.26 3.87 4.56 -3.63 4.60 -4.46 5 17 17
109002 91.11 10.84 4.28 -2.16 4.01 -2.69 1 18 18
88880 105.14 10.28 4.15 -1.89 4.45 -3.63 6 19 19
451878 106.19 9.51 4.05 -3.31 4.17 -4.00 9 20 20
328375 92.16 9.48 4.21 -2.26 4.30 -3.42 10 21 21
381454 162.25 9.15 4.31 -1.91 4.54 -5.72 12 22 22
405736 92.16 9.14 4.07 -2.83 4.14 -3.46 13 23 23
10010 91.11 10.84 3.97 -2.13 3.99 -3.43 5 24 24
319708 102.20 7.73 4.60 -3.10 4.64 -3.75 20 25 25
191132 104.21 7.61 4.17 -0.73 4.64 -3.88 21 26 26
264792 106.19 7.47 4.41 -2.35 4.53 -3.17 24 27 27
63768 105.14 13.08 4.04 -2.55 4.13 -3.64 2 28 28
76960 104.21 7.13 4.42 -3.58 4.51 -4.12 38 29 29
112925 90.19 6.87 4.30 -2.94 4.44 -3.41 28 30 30
C68601 110.61 6.69 4.21 -3.01 4.27 -3.48 2 31 31
115924 104.21 6.57 4.43 -3.07 4.65 -3.94 31 32 32
112917 90.19 6.22 4.39 -2.78 4.53 -3.42 36 33 33
88500 138.19 1.51 4.38 6.28 5.02 -5.27 37 34 34
102911 90.19 5.99 4.35 -2.46 4.67 -3.38 39 35 35
59590 76.16 5.32 4.40 -2.29 4.49 -2.88 44 36 36
109207 90.19 5.05 4.40 -1.62 4.64 -3.22 45 37 37
252581 138.23 4.98 3.88 -1.51 4.87 -5.35 46 38 38
108987 120.17 4.65 3.96 -2.40 4.10 -3.87 49 39 39
108995 106.14 2.84 3.99 -2.74 4.07 -3.39 62 40 40
E34307 120.17 2.42 4.05 -2.27 4.37 -4.08 30 41 41
374008 115.10 3.07 3.81 -2.41 3.99 -3.17 19 42 42
88500 138.19 1.51 4.38 6.28 5.02 -5.27 37 43 43
M3809 138.25 1.44 3.79 -2.33 4.25 -4.25 65 44 44
15005 154.32 1.44 3.88 -2.44 4.36 -4.52 70 45 45
545244 154.23 1.40 4.32 -2.83 4.73 -5.54 73 46 46
113158 154.23 -1.28 4.40 -2.97 4.70 -5.06 82 47 47
568899 125.17 14.68 4.22 -3.55 4.40 -4.41 1 48 48
275395 126.18 4.76 -3.86 4.82 -4.66 86 49 49
465348 125.17 10.94 3.94 4.05 4.47 -4.35 4 50 50
439525 140.20 2.19 4.03 7.11 4.81 -5.28 111 51 51
89040 152.17 16.06 4.44 -2.22 4.64 -6.06 3 52 52
09493 125.19 1.72 4.22 -2.02 4.72 -5.51 17 53 53
143480 125.19 -0.43 4.52 -3.60 4.81 -4.74 89 54 54
451436 152.17 18.32 3.99 13.29 4.67 -5.90 2 55 55
T28509 123.20 5.33 4.50 -3.26 4.78 -3.70 13 56 56
63759 191.23 12.09 4.59 -3.91 5.11 -5.09 3 57 57
09286 109.17 7.62 4.32 -3.46 4.38 -3.90 7 58 58
63758 100.14 -1.21 4.15 -2.78 4.26 -3.66 109 59 59
549231 154.23 -1.24 4.55 -2.60 4.89 -6.02 126 60 60
184055 139.19 5.19 4.24 -2.62 4.52 -3.78 14 61 61
155705 140.20 -2.37 4.52 -3.15 4.75 -4.98 78 62 62
188549 126.16 2.26 4.11 -2.89 4.24 -3.81 27 63 63
109525 140.20 -3.33 4.35 -3.00 4.74 -4.65 68 64 64
T28517 123.20 5.93 4.63 -4.18 4.85 -3.75 11 65 65
275425 170.23 -4.32 3.91 19.38 4.54 -5.55 41 66 66
09489 124.18 4.67 4.11 1.91 4.34 -4.58 15 67 67
247146 143.61 2.81 4.41 -3.81 4.46 -3.88 23 68 68
88860 123.20 4.48 4.61 -4.04 4.68 -4.06 16 69 69
125237 143.61 3.05 4.43 -3.90 4.52 -4.24 20 70 70
47510 127.16 3.05 4.40 -3.96 4.51 -4.13 20 71 71
357758 168.21 -6.48 4.11 1.23 4.91 -5.78 91 72 72
536075 194.25 -6.63 4.45 26.79 4.98 -4.88 102 73 73
242675 143.61 1.87 4.38 -4.11 4.54 -3.82 30 74 74
275387 127.16 1.87 4.24 -3.30 4.39 -4.38 30 75 75
18450 188.06 1.47 4.28 -3.31 4.38 -4.45 34 76 76
439525 140.20 2.19 4.03 7.11 4.81 -5.28 111 77 77
18453 188.06 1.71 4.24 -3.96 4.33 -4.20 33 78 78
63840 110.16 1.85 4.26 -3.53 4.44 -3.76 32 79 79
549223 145.15 0.48 4.10 -1.60 4.48 -4.46 38 80 80
454370 181.26 1.03 4.12 24.16 4.88 -5.12 36 81 81
541850 158.63 -0.43 4.26 -3.80 4.38 -4.87 42 82 82
63750 150.18 0.43 4.60 -4.58 4.71 -4.26 39 83 83
63720 166.24 -1.28 4.22 17.07 4.91 -4.63 43 84 84
441163 113.16 -0.28 4.18 -4.06 4.26 -3.85 41 85 85
74050 154.17 -2.76 4.20 -1.47 4.72 -4.44 47 86 86
365734 192.18 -3.68 4.18 3.69 4.66 -4.87 51 87 87
590762 178.15 -10.76 4.16 -1.91 4.52 -4.50 53 88 88
548952 192.24 -36.09 4.81 23.44 5.10 -4.15 100 89 89
446173 180.34 3.72 3.91 0.27 4.16 -4.89 55 90 90
572748 164.23 -11.32 4.54 -1.61 5.01 -6.06 81 91 91
13540 124.20 0.44 4.51 -3.47 4.76 -4.70 75 92 92
S570311 162.25 7.50 4.19 3.23 4.68 -5.47 23 93 93
06030 74.14 6.24 4.19 -2.35 4.28 -3.14 35 94 94
04290 62.13 4.38 4.19 -2.07 4.28 -2.53 52 95 95
88639 108.16 13.53 3.94 -2.28 4.11 -4.16 69 96 96
67787 105.16 6.02 4.05 -2.59 4.12 -3.61 76 97 97
568678 78.13 8.69 3.96 -2.39 4.01 -2.85 15 98 98
122920 78.16 4.85 3.78 -3.75 3.94 -3.75 3 99 99