Table 1. Docking summary of pG4DNA (1NP9) with 208 currently known GLTs.
| Compound No. | Compounds | CAS No. | Estimate rG (kcal/mol) | Estimate average Ki (nM) |
| 1 | GA A | 81907-62-2 | -8.76 | 376.92 |
| 2 | GA AM1 | 149507-55-1 | -9.79 | 66.95 |
| 3 | GA AP | 120462-50-2 | -9.44 | 121.01 |
| 4 | GA AP2 | 1082416-00-9 | -8.09 | 1,170 |
| 5 | GA AP3 | 1082416-03-2 | -9.57 | 97.06 |
| 6 | GA B | 81907-61-1 | -8.46 | 633.32 |
| 7 | GA B8 | 105817-07-0 | -9.34 | 141.46 |
| 8 | GA B9 | - | -8.95 | 274.61 |
| 9 | GA C2 | 103773-62-2 | -8.93 | 282.57 |
| 10 | GA C5 | 673460-24-7 | -9.41 | 126.81 |
| 11 | GA C6 | 105742-76-5 | -7.51 | 3,130 |
| 12 | GA D | 108340-60-9 | -8.89 | 305.82 |
| 13 | GA D1 | - | -9 | 254.25 |
| 14 | GA D2 | 97653-94-6 | -9.23 | 171.1 |
| 15 | GA Df | 1352033-73-8 | -10.72 | 13.97 |
| 16 | GA DM | 173075-45-1 | -9 | 254.56 |
| 17 | GA E | 98665-14-6 | -9.96 | 50.39 |
| 18 | GA F | 98665-15-7 | -9.07 | 226.16 |
| 19 | GA G | 98665-22-6 | -8.54 | 545.63 |
| 20 | GA GS-1 | 1206781-64-7 | -8.67 | 444.3 |
| 21 | GA GS-2 | 1206781-65-8 | -8.76 | 379.65 |
| 22 | GA GS-3 | 1206781-66-9 | -7.86 | 1,740 |
| 23 | GA H | 98665-19-1 | -7.05 | 6,770 |
| 24 | GA I | 98665-20-4 | -9.16 | 192.28 |
| 25 | GA J | 100440-26-4 | -9.48 | 112.35 |
| 26 | GA Ja | 112430-67-8 | -8.87 | 314.29 |
| 27 | GA Jb | 112430-68-9 | -8.95 | 273.93 |
| 28 | GA K | 104700-95-0 | -8.4 | 696.77 |
| 29 | GA L | 102607-24-9 | -9.54 | 101.48 |
| 30 | GA LM2 | 508182-41-0 | -8.39 | 713.51 |
| 31 | GA M | 110311-47-2 | -9.36 | 138.4 |
| 32 | GA Ma | 108026-89-7 | -6.17 | 30,240 |
| 33 | GA Mb | 108026-90-0 | -6.89 | 8,900 |
| 34 | GA Mc | 108026-91-1 | -7.07 | 6,610 |
| 35 | GA Md | 108026-92-2 | -6.53 | 16,330 |
| 36 | GA Me | 108026-93-3 | -7.09 | 6,350 |
| 37 | GA Mf | 108026-94-4 | -8.77 | 369.98 |
| 38 | GA Mg | 110042-11-0 | -7.18 | 5,430 |
| 39 | GA Mh | 110024-17-4 | -7.04 | 6,900 |
| 40 | GA Mi | 110024-16-3 | -8.03 | 1,290 |
| 41 | GA Mj | 110024-15-2 | -7.19 | 5,360 |
| 42 | GA Mk | 110024-14-1 | -7.97 | 1,440 |
| 43 | GA N | 110241-19-5 | -9.2 | 181.04 |
| 44 | GA O | 110241-21-9 | -10.12 | 38.28 |
| 45 | GA P | 112667-14-8 | -7.3 | 4,450 |
| 46 | GA R | 103963-39-9 | -7.46 | 3,410 |
| 47 | GA S | 104759-35-5 | -8.78 | 369.21 |
| 48 | GA SZ | 865543-37-9 | -8.99 | 255.68 |
| 49 | GA T | 103992-91-2 | -5.73 | 62,870 |
| 50 | GA TN | 112430-64-5 | -7.67 | 2,400 |
| 51 | GA TR | 862893-75-2 | -9.14 | 199.55 |
| 52 | GA TR1 | 1225286-05-4 | -9.32 | 148.21 |
| 53 | GA T-Q | 112430-66-7 | -8.1 | 1,160 |
| 54 | GA U | 86377-51-7 | -8 | 1,360 |
| 55 | GA V | 86377-50-6 | -7.29 | 4,570 |
| 56 | GA V1 | 150033-91-3 | -8.55 | 542.99 |
| 57 | GA W | 86377-49-3 | -6.75 | 11,270 |
| 58 | GA X | 86377-53-9 | -7.97 | 1,440 |
| 59 | 3-β-hydroxy GA X | - | -7.86 | 1,730 |
| 60 | GA Y | 86377-52-8 | -8.49 | 602.92 |
| 61 | GA Z | 86420-19-1 | -8.18 | 1,020 |
| 62 | GA α | 220181-81-7 | -7.65 | 2,460 |
| 63 | GA β | 217476-76-1 | -8.46 | 631.78 |
| 64 | GA γ | 294674-00-3 | -8.83 | 338.2 |
| 65 | GA δ | 294674-02-5 | -8.96 | 272.38 |
| 66 | GA ε | 294674-05-8 | -8.83 | 338.29 |
| 67 | GA ζ | 294674-09-2 | -10.16 | 35.86 |
| 68 | GA η | 294674-12-7 | -8.2 | 979.27 |
| 69 | GA θ | 294674-15-0 | -8.77 | 370.79 |
| 70 | Ganodermic acid S | 112430-63-4 | -7.7 | 2,290 |
| 71 | Ganodermic acid T-O | 112430-65-6 | -8.59 | 507.25 |
| 72 | Ganoderenic acid A | 100665-40-5 | -8.69 | 426.02 |
| 73 | Ganoderenic acid A | - | -9.49 | 111.51 |
| 74 | Ganoderenic acid B | 100665-41-6 | -6.89 | 8,860 |
| 75 | Ganoderenic acid C | 100665-42-7 | -6.89 | 8,910 |
| 76 | Ganoderenic acid D | 100665-43-8 | -7.17 | 5,590 |
| 77 | Ganoderenic acid E | 110241-23-1 | -6.8 | 10,380 |
| 78 | Ganoderenic acid F | 120462-47-7 | -7.63 | 2,550 |
| 79 | Ganoderenic acid G | 120481-73-4 | -7.71 | 2,230 |
| 80 | Ganoderenic acid H | 120462-48-8 | -7.54 | 2,970 |
| 81 | Ganoderenic acid I | 120462-49-9 | -7.35 | 4,120 |
| 82 | Ganoderenic acid K | 942950-94-9 | -7.72 | 2,180 |
| 83 | Methyl GA A | 81907-63-3 | -9.1 | 214.48 |
| 84 | Methyl GA AP | 120462-52-4 | -8.94 | 280.93 |
| 85 | Methyl GA B | 81907-65-5 | -7.8 | 1,910 |
| 86 | Methyl GA D | 97210-12-3 | -9.07 | 225.56 |
| 87 | Methyl GA Df | 1351348-00-9 | -10.28 | 29.18 |
| 88 | Methyl GA DM | - | -8.51 | 573.98 |
| 89 | Methyl GA E | 98718-43-5 | -9.58 | 95.72 |
| 90 | Methyl GA F | 98665-08-8 | -9.97 | 49.26 |
| 91 | Methyl GA G | 98665-23-7 | -8.56 | 531.94 |
| 92 | Methyl GA H | 98665-11-3 | -7.1 | 6,220 |
| 93 | Methyl GA I | 98683-73-9 | -8.15 | 573.68 |
| 94 | Methyl GA K | 110414-79-4 | -9.17 | 189.33 |
| 95 | Methyl GA K2003 | 105742-77-6 | -8.86 | 318.33 |
| 96 | Methyl Ganoderenic acid H | 120462-54-6 | -7.25 | 4,860 |
| 97 | Methyl Ganoderenic acid I | 120462-53-5 | -7.18 | 5,480 |
| 98 | Ethyl GA F | 1245946-63-7 | -10.16 | 35.97 |
| 99 | Propyl GA F | - | -10.27 | 29.47 |
| 100 | i-Propyl GA F | - | -10.14 | 36.96 |
| 101 | Butyl GA F | - | -10.09 | 40.43 |
| 102 | i-Butyl GA F | - | -10.34 | 26.23 |
| 103 | s-Butyl GA F | - | -9.27 | 75.21 |
| 104 | t-Butyl GA F | - | -10.17 | 35.18 |
| 105 | Butyl GA A | 1207106-19-1 | -9.41 | 126.76 |
| 106 | Butyl GA B | 1207106-20-4 | -8.46 | 634.33 |
| 107 | Tri-OAc Ganodermatriol | 1028449-54-8 | -9.21 | 176.11 |
| 108 | Ganodermatriol M | - | -9.31 | 150.67 |
| 109 | 3-OAc GA B | - | -8.47 | 619.16 |
| 110 | 12-hydroxy GA C2 | 942936-52-9 | -8.99 | 256.31 |
| 111 | 12-α-hydroxy GA D | - | -9.94 | 51.72 |
| 112 | 12-α-OAc GA D | 942936-55-2 | -9.84 | 61.51 |
| 113 | 15-OAc Ganolucidic acid E | 1309931-94-9 | -7.64 | 2,500 |
| 114 | 12-hydroxy GA F | - | -10.29 | 28.49 |
| 115 | 20-hydroxy GA G | 400604-12-8 | -9.76 | 70.07 |
| 116 | 3-OAc GA K | - | -8.79 | 358.12 |
| 117 | 3-OAc GA H | 942936-56-3 | -7.07 | 6,570 |
| 118 | 7-methyl GA O | 112667-15-9 | -7.3 | 4,490 |
| 119 | 7-ethyl GA O | - | -6.32 | 23,130 |
| 120 | 15-hydroxy GA S | - | -9.07 | 223.84 |
| 121 | 23-hydroxy GA S | 1225286-07-6 | -8.7 | 422.67 |
| 122 | 7-carbonyl GA Z | - | -8.36 | 742.06 |
| 123 | 7-carbonyl methyl GA Z | - | -7.83 | 1,820 |
| 124 | 2-OAc methyl GA A | 81907-64-4 | -7.53 | 3,030 |
| 125 | 7-hydroxy methyl GA AP | 120481-75-6 | -9.1 | 214.81 |
| 126 | Me89GA J | 400604-11-7 | -9.65 | 84.48 |
| 127 | Lucidenic acid A | 95311-94-7 | -8.31 | 807.65 |
| 128 | Lucidenic acid B | 95311-95-8 | -8.2 | 981.84 |
| 129 | Lucidenic acid C | 95311-96-9 | -7.51 | 3,130 |
| 130 | Lucidenic acid D | 98665-16-8 | -9.1 | 212.66 |
| 131 | Lucidenic acid D1 | 97653-95-7 | -9.01 | 250.71 |
| 132 | Lucidenic acid E | 98665-17-9 | -8.57 | 523.96 |
| 133 | Lucidenic acid E1 | 97673-89-7 | -8.24 | 911.36 |
| 134 | Lucidenic acid F | 98665-18-0 | -9.05 | 231.93 |
| 135 | Lucidenic acid G | 102607-21-6 | -8.09 | 1,180 |
| 136 | Lucidenic acid H | 110241-25-3 | -7.71 | 2,230 |
| 137 | Lucidenic acid I | 110241-27-5 | -9.54 | 101.02 |
| 138 | Lucidenic acid J | 110241-29-7 | -8.7 | 422.78 |
| 139 | Lucidenic acid K | 110241-31-1 | -8.86 | 318.4 |
| 140 | Lucidenic acid L | 110267-45-3 | -8.46 | 633.21 |
| 141 | Lucidenic acid M | 110241-33-3 | -8 | 1,370 |
| 142 | Lucidenic acid O | 250643-33-5 | -7.49 | 3,250 |
| 143 | Lucidenic acid P | 648430-31-3 | -7.32 | 4,310 |
| 144 | Lucidenic acid SP1 | 364622-33-3 | -7.77 | 2,030 |
| 145 | 20deHLA A | 852396-69-7 | -7.57 | 2,800 |
| 146 | 20deHLA N | 1206781-67-0 | -7.39 | 3,860 |
| 147 | 20OHLA A | 1206781-68-1 | -8.25 | 894.69 |
| 148 | 20OHLA D2 | 852936-71-1 | -8.88 | 310.28 |
| 149 | 20OHLA E2 | 852567-75-0 | -8.71 | 411.51 |
| 150 | 20OHLA F | 852567-72-7 | -9.16 | 192.27 |
| 151 | 20OHLA N | 852567-78-3 | -8.16 | 1,040 |
| 152 | 20OHLA P | 852567-80-7 | -7.74 | 2,130 |
| 153 | LAlactone | 250643-34-6 | -6.91 | 8,640 |
| 154 | Lucideraldehyde A | 420781-84-6 | -7.79 | 1,960 |
| 155 | Lucideraldehyde B | 480439-84-7 | -8.41 | 687.6 |
| 156 | Lucideraldehyde C | 252351-96-5 | -8.45 | 644.96 |
| 157 | Lucideraldehyde D | 873061-78-0 | -8.29 | 837.72 |
| 158 | Ganolucidic acid A | 98665-21-5 | -9.77 | 69.51 |
| 159 | Ganolucidic acid B | 98683-75-1 | -9.42 | 123.9 |
| 160 | Ganolucidic acid C | 100440-27-5 | -8.77 | 370.2 |
| 161 | Ganolucidic acid D | 102607-22-7 | -9.16 | 193.85 |
| 162 | Ganolucidic acid E | 114567-50-9 | -9.05 | 234.28 |
| 163 | Ganosporic acid A | 135357-25-4 | -9.66 | 83.46 |
| 164 | trideOAcGA_T | 116763-90-7 | -8.52 | 571.65 |
| 165 | MeLA A | 105742-79-8 | -7.24 | 4,910 |
| 166 | MeLA C | 98094-88-3 | -8.17 | 1,020 |
| 167 | MeLA D2 | 98665-09-9 | -8.88 | 311.87 |
| 168 | MeLA E2 | 98665-12-4 | -8.4 | 692.6 |
| 169 | MeLA F | 98665-10-2 | -8.92 | 291.39 |
| 170 | MeLA L | 110267-46-4 | -8.34 | 767.46 |
| 171 | MeLA N | 1276655-49-2 | -7.62 | 2,620 |
| 172 | MeLA P | 647856-35-7 | -7.11 | 6,120 |
| 173 | MeLA Q | 648430-32-4 | -8.03 | 1,310 |
| 174 | MeGlA A | 98665-13-5 | -9.48 | 111.8 |
| 175 | MeGlA B | 98683-74-0 | -9.32 | 146.31 |
| 176 | MeGlA D | 102607-26-1 | -9.04 | 234.95 |
| 177 | Me20deHLA A | 852936-70-0 | -7.19 | 5,340 |
| 178 | BuLA A | 1207106-22-6 | -8.36 | 740.68 |
| 179 | BuLA B | 1314143-37-7 | -8.23 | 928.49 |
| 180 | BuLA N | 1207106-21-5 | -7.35 | 4,090 |
| 181 | Ganoderal A | 106518-61-0 | -7.74 | 2,130 |
| 182 | Ganoderal B | 106518-62-1 | -9.56 | 97.8 |
| 183 | Ganoderal F | 114567-47-4 | -9.17 | 190.81 |
| 184 | Ganodermadiol | 104700-96-1 | -7.77 | 2,000 |
| 185 | Ganodermatriol | 105300-28-5 | -8.06 | 1,230 |
| 186 | Ganodermanonol | 104700-97-2 | -8.6 | 494.44 |
| 187 | GAdiol 2006 | 107900-76-5 | -8.66 | 452.08 |
| 188 | GAtriol | 106518-63-2 | -8.47 | 622.13 |
| 189 | 89epoxyGA C | - | -9.08 | 221.51 |
| 190 | 89GA C | - | -8.73 | 401.72 |
| 191 | 89GA J | 400604-10-6 | -8.89 | 303.47 |
| 192 | Ganolactone A | 173268-82-1 | -7.86 | 1,740 |
| 193 | Ganolactone B | 1028449-53-7 | -7.72 | 2,210 |
| 194 | Gsl A | 138008-04-5 | -8.44 | 650.14 |
| 195 | Gsl B | 138008-05-6 | -7.37 | 3,960 |
| 196 | Furano GA | 120481-74-5 | -7.12 | 6,060 |
| 197 | EpGOH A | 114020-56-3 | -8.04 | 1,280 |
| 198 | EpGOH B | 114020-57-4 | -8.36 | 739.99 |
| 199 | EpGOH C | 114020-58-5 | -8.25 | 896.93 |
| 200 | GaldTR | 1225286-06-5 | -8.75 | 385.99 |
| 201 | GamdT | 1341220-87-8 | -7.25 | 4,860 |
| 202 | Ganoderal A | 104700-98-3 | -8.4 | 694.04 |
| 203 | Ganoderal B | 114020-55-2 | -7.76 | 2,070 |
| 204 | Ganoderon B | 252351-95-4 | -7.42 | 3,620 |
| 205 | Ganoderone A | 873061-79-1 | -8.26 | 882.3 |
| 206 | Ganoderone C | 873061-80-4 | -8.47 | 615.75 |
| 207 | Lucidumol A | 217476-73-8 | -9.08 | 222.02 |
| 208 | Lucidumol B | 107900-79-8 | -8.8 | 356.42 |
| Abbreviations: rG, free binding energy; Ki, inhibition constant; GA, ganoderic acid; pG4DNA, parallel G-quadruplex DNA; GLTs, triterpenoids isolated from Ganoderma lucidum. | ||||