40 compounds in matrix
94 best compound-target hits listed
22 targets
• Combined reverse-docking score = 65% normalized docking-score estimator + 35% interaction-fingerprint component.
• When a native ligand exists for an experiment, the interaction-fingerprint component is driven by similarity to the native contact/H-bond pattern.
• When no native ligand exists, the interaction-fingerprint component falls back to contact richness within the experiment (normalized contacts and H-bonds).
Compounds × targets matrix
Each cell shows the best combined reverse-docking score found for that compound on that target. Blank cells mean no imported pose passed the current filters.
| Compound | Best | Mean | Targets | T01 | T02 | T03 | T04 | T05 | T06 | T07 | T08 | T09 | T10 | T11 | T12 | T13 | T14 | T15 | T16 | T17 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_TbNat_126
[H][N@@+]1(C)CCc2ccc3cc2[C@H]1Cc1ccc(cc1)Oc1c(OC)c(OC)cc2c1[C@@H](Cc1ccc(OC(C)=O)c(c1)O3)[N@+]([H])(C)CC2
|
0.953 | 0.872 | 3 | 0.83 | 0.83 | 0.95 | |||||||||||||||||||
|
OHD_TbNat_105
[H]OC[C@H]1O[C@@H](Oc2ccc(O[H])c3c2C(=O)C2=C(OC(C)(C)C=C2)C3=O)[C@H](O[H])[C@@H](O[H])[C@@H]1O[H]
|
0.945 | 0.863 | 10 | 0.86 | 0.90 | 0.89 | 0.88 | 0.91 | 0.92 | 0.78 | 0.74 | 0.80 | 0.94 | ||||||||||||
|
OHD_TbNat_137
[H]Oc1ccc(/C=C/C(=O)O[C@@H]2C[C@@H]3C(C(=O)OC)=CO[C@@H](O[H])[C@@H]3[C@H]2C)cc1
|
0.938 | 0.938 | 1 | 0.94 | |||||||||||||||||||||
|
OHD_TbNat_18
[H]Oc1ccc(-c2coc3cc(O[H])cc(O[H])c3c2=O)cc1
|
0.930 | 0.843 | 6 | 0.85 | 0.90 | 0.86 | 0.81 | 0.71 | 0.93 | ||||||||||||||||
|
OHD_TbNat_104
[H]OC[C@H]1O[C@@H](Oc2ccc(O[H])c3c2C(=O)[C@]2(CC=C(C)C)O[C@@H]2C3=O)[C@H](O[H])[C@@H](O[H])[C@@H]1O[H]
|
0.929 | 0.872 | 9 | 0.93 | 0.93 | 0.89 | 0.80 | 0.89 | 0.82 | 0.79 | 0.89 | 0.90 | |||||||||||||
|
OHD_TbNat_103
[H]Oc1ccc(O[H])c2c1C(=O)[C@]1(CC=C(C)C)O[C@@H]1[C@H]2O[H]
|
0.918 | 0.918 | 1 | 0.92 | |||||||||||||||||||||
|
OHD_TbNat_160
[H]N(C(=O)[C@H](Cc1cn([H])c2ccccc12)N([H])C(=O)[C@@H]1Cc2ccccc2CN1[H])c1cc(C)cc(C)c1
|
0.918 | 0.823 | 4 | 0.92 | 0.84 | 0.72 | 0.82 | ||||||||||||||||||
|
OHD_TbNat_1
[H]Oc1ccc(/C=C/C(=O)c2c(OC)cc(O[H])c(CC=C(C)C)c2O[H])cc1
|
0.917 | 0.912 | 2 | 0.92 | 0.91 | ||||||||||||||||||||
|
OHD_TbNat_124
[H]Oc1ccc2cc1Oc1ccc3c(c1)[C@@H](Cc1ccc(cc1)Oc1c(OC)c(OC)cc4c1[C@@H](C2)[N@+]([H])(C)CC4)[N@+]([H])(C)CC3
|
0.917 | 0.917 | 1 | 0.92 | |||||||||||||||||||||
|
Z104500108
[H]Oc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O[H])c(OC)c2)cc1OC
|
0.913 | 0.913 | 1 | 0.91 | |||||||||||||||||||||
|
OHD_TbNat_131
[H]OC[C@@H]1O[C@H](OC(=O)[C@H]2CC[C@@H]3[C@H](C2)O[C@]2(C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)CO2)[C@]32CO2)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[H])[C@@H](OC(C)=O)[C@@H]2O[H])[C@H](O[H])[C@@H]1O[H]
|
0.909 | 0.909 | 1 | 0.91 | |||||||||||||||||||||
|
OHD_TbNat_137
[H]Oc1ccc(/C=C/C(=O)O[C@@H]2C[C@@H]3C(C(=O)OC)=CO[C@H](O[H])[C@@H]3[C@H]2C)cc1
|
0.904 | 0.904 | 1 | 0.90 | |||||||||||||||||||||
|
OHD_TbNat_133
[H]Oc1cc(O[H])c2c(=O)cc([C@]34C=CC(=O)C[C@@H]3OC(C)(C)O4)oc2c1
|
0.901 | 0.856 | 4 | 0.90 | 0.89 | 0.85 | 0.78 | ||||||||||||||||||
|
OHD_TbNat_162
[H]Oc1ccc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc3c(c2)OCO3)cc1O[H]
|
0.901 | 0.901 | 1 | 0.90 | |||||||||||||||||||||
|
OHD_TbNat_153
[H]O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@H]5[C@](C(=O)O)(CC[C@@H](C)[C@@]5(C)O[H])CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1O[H]
|
0.898 | 0.898 | 1 | 0.90 | |||||||||||||||||||||
|
OHD_TbNat_130
[H]OC[C@@H]1O[C@@H](OC(=O)[C@H]2CC[C@@H]3[C@H](C2)O[C@]2(C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)CO2)[C@]32CO2)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[H])[C@H](O[H])[C@@H]2O[H])[C@H](O[H])[C@@H]1O[H]
|
0.897 | 0.897 | 1 | 0.90 | |||||||||||||||||||||
|
OHD_TbNat_136
[H]Oc1ccc(/C=C/C(=O)OC[C@H]2O[C@H](Oc3c(-c4ccc(O[H])cc4)oc4cc(O[H])cc(O[H])c4c3=O)[C@@H](OC(=O)/C=C/c3ccc(O[H])cc3)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1
|
0.897 | 0.897 | 1 | 0.90 | |||||||||||||||||||||
|
OHD_TbNat_123
[H]O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]4(C)CC[C@@H]32)C1
|
0.895 | 0.895 | 1 | 0.90 | |||||||||||||||||||||
|
OHD_TbNat_127
[H]Oc1ccc2cc1Oc1ccc3c(c1)[C@@H](Cc1ccc(cc1)Oc1c(O)c(OC)cc4c1[C@@H](C2)[N@+]([H])(C)CC4)[N@+]([H])(C)CC3
|
0.894 | 0.860 | 3 | 0.84 | 0.84 | 0.89 | |||||||||||||||||||
|
OHD_TbNat_134
[H]Oc1cc(O)c2c(=O)cc(C3(O[H])C=CC(=O)C=C3)oc2c1
|
0.891 | 0.864 | 5 | 0.84 | 0.87 | 0.85 | 0.89 | 0.87 | |||||||||||||||||
|
OHD_TbNat_136
[H]Oc1ccc(/C=C/C(=O)OC[C@@H]2O[C@@H](Oc3c(-c4ccc(O[H])cc4)oc4cc(O[H])cc(O[H])c4c3=O)[C@@H](OC(=O)/C=C/c3ccc(O[H])cc3)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1
|
0.887 | 0.887 | 1 | 0.89 | |||||||||||||||||||||
|
OHD_TbNat_130
[H]OC[C@@H]1O[C@H](OC(=O)[C@H]2CC[C@@H]3[C@H](C2)O[C@]2(C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)CO2)[C@]32CO2)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[H])[C@H](O[H])[C@@H]2O[H])[C@H](O[H])[C@@H]1O[H]
|
0.876 | 0.862 | 2 | 0.85 | 0.88 | ||||||||||||||||||||
|
OHD_TbNat_160
[H]N(C(=O)[C@H](Cc1cn([H])c2ccccc12)N([H])C(=O)[C@@H]1Cc2ccccc2C[N+]1([H])[H])c1cc(C)cc(C)c1
|
0.871 | 0.836 | 3 | 0.82 | 0.87 | 0.81 | |||||||||||||||||||
|
OHD_TbNat_100
[H]Oc1ccc(O)c2c1C(=O)C(O)=C(C[C@@H](O[H])C(=C)C)C2=O
|
0.864 | 0.864 | 1 | 0.86 | |||||||||||||||||||||
|
OHD_TbNat_133
[H]Oc1cc(O[H])c2c(=O)cc([C@@]34C=CC(=O)C[C@H]3OC(C)(C)O4)oc2c1
|
0.863 | 0.863 | 1 | 0.86 | |||||||||||||||||||||
|
OHD_TbNat_130
[H]OC[C@@H]1O[C@@H](OC(=O)[C@@H]2CC[C@@H]3[C@H](C2)O[C@]2(C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)CO2)[C@]32CO2)[C@@H](O[C@@H]2O[C@H](C)[C@H](O[H])[C@H](O[H])[C@@H]2O[H])[C@H](O[H])[C@@H]1O[H]
|
0.862 | 0.862 | 1 | 0.86 | |||||||||||||||||||||
|
OHD_TbNat_161
[H]N(C[C@@H]1CCCO1)C(=O)[C@H](Cc1cn([H])c2ccccc12)N([H])C(=O)[C@@H]1Cc2ccccc2CN1[H]
|
0.855 | 0.814 | 2 | 0.77 | 0.86 | ||||||||||||||||||||
|
OHD_TbNat_141
[H]Oc1c(-c2c(C)c(-c3c(C)c(-c4ccc5c(c4O[H])[C@@H](C)[N+]([H])([H])[C@H](C)C5)c4cccc(OC)c4c3O[H])c(O[H])c3c(OC)cccc23)ccc2c1[C@@H](C)[N+]([H])([H])[C@H](C)C2
|
0.854 | 0.800 | 4 | 0.75 | 0.81 | 0.85 | 0.79 | ||||||||||||||||||
|
OHD_TbNat_136
[H]Oc1ccc(/C=C/C(=O)OC[C@@H]2O[C@H](Oc3c(-c4ccc(O[H])cc4)oc4cc(O[H])cc(O[H])c4c3=O)[C@@H](OC(=O)/C=C/c3ccc(O[H])cc3)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1
|
0.845 | 0.829 | 2 | 0.84 | 0.81 | ||||||||||||||||||||
|
OHD_TbNat_132
[H]OC[C@@H]1O[C@H](OC(=O)[C@H]2CC[C@@H]3[C@H](C2)O[C@]2(C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)CO2)[C@]32CO2)[C@H](O[C@H]2OC[C@H](O[H])[C@@H](OC(C)=O)[C@@H]2O[H])[C@H](OC(C)=O)[C@@H]1O[H]
|
0.841 | 0.841 | 1 | 0.84 | |||||||||||||||||||||
|
OHD_TbNat_16
[H]Oc1c(C[C@](C)(CC(=O)O)O[H])ccc2c1C(=O)c1cccc(O[C@@H]3O[C@@H](C)[C@H](O[H])[C@@H](O[H])[C@H]3O[H])c1C2=O
|
0.840 | 0.827 | 2 | 0.81 | 0.84 | ||||||||||||||||||||
|
OHD_TbNat_133
[H]Oc1cc(O[H])c2c(=O)cc([C@]34C=CC(=O)C[C@H]3OC(C)(C)O4)oc2c1
|
0.833 | 0.833 | 1 | 0.83 | |||||||||||||||||||||
|
OHD_TbNat_131
[H]OC[C@@H]1O[C@H](OC(=O)[C@H]2CC[C@@H]3[C@H](C2)O[C@]2(C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)CO2)[C@]32CO2)[C@@H](O[C@H]2O[C@@H](C)[C@H](O[H])[C@H](OC(C)=O)[C@@H]2O[H])[C@H](O[H])[C@@H]1O[H]
|
0.831 | 0.831 | 1 | 0.83 | |||||||||||||||||||||
|
OHD_TbNat_137
[H]Oc1ccc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)OC)=CO[C@H](O[H])[C@H]3[C@H]2C)cc1
|
0.823 | 0.802 | 2 | 0.82 | 0.78 | ||||||||||||||||||||
|
OHD_TbNat_130
[H]OC[C@@H]1O[C@H](OC(=O)[C@H]2CC[C@@H]3[C@H](C2)O[C@]2(C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)CO2)[C@]32CO2)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[H])[C@H](O[H])[C@@H]2O[H])[C@H](O[H])[C@@H]1O[H]
|
0.817 | 0.817 | 1 | 0.82 | |||||||||||||||||||||
|
OHD_TbNat_15
[H]Oc1ccc(/C=C(/O[C@H](Cc2cn([H])c3ccccc23)C(=O)O)C(C)=O)cc1
|
0.816 | 0.816 | 1 | 0.82 | |||||||||||||||||||||
|
OHD_TbNat_130
[H]OC[C@@H]1O[C@@H](OC(=O)[C@H]2CC[C@@H]3[C@H](C2)O[C@]2(C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)CO2)[C@]32CO2)[C@H](O[C@H]2O[C@H](C)[C@H](O[H])[C@H](O[H])[C@@H]2O[H])[C@H](O[H])[C@@H]1O[H]
|
0.809 | 0.809 | 1 | 0.81 | |||||||||||||||||||||
|
OHD_TbNat_133
[H]Oc1cc(O[H])c2c(=O)cc([C@@]34C=CC(=O)C[C@@H]3OC(C)(C)O4)oc2c1
|
0.806 | 0.766 | 3 | 0.77 | 0.72 | 0.81 | |||||||||||||||||||
|
OHD_TbNat_129
[H]OC[C@]1(O[H])[C@@H]2CC[C@H](C(=O)O[C@H]3O[C@@H](C)[C@@H](O[H])[C@@H](OC(C)=O)[C@@H]3O[C@H]3O[C@H](C)[C@@H](OC(C)=O)[C@H](O[H])[C@@H]3O[H])C[C@@H]2O[C@@]12C[C@@H](OC(=O)/C=C/c1ccccc1)[C@@H](C)CO2
|
0.802 | 0.802 | 1 | 0.80 | |||||||||||||||||||||
|
OHD_TbNat_15
[H]Oc1ccc(/C=C(/O[C@@H](Cc2cn([H])c3ccccc23)C(=O)O)C(C)=O)cc1
|
0.796 | 0.796 | 1 | 0.80 |
Best compound-target hits
The score column is the combined reverse-docking score. The next two columns expose its components: normalized score-estimator and interaction fingerprint.
| Compound | Target | Experiment | Combined | Score part | IFP part | IFP mode | Metric | Dock score | Inter norm | Contacts | HB | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TbNat_126 [H][N@@+]1(C)CCc2ccc3cc2[C@H]1Cc1ccc(cc1)Oc1c(OC)c(OC)cc2c1[C@@H](Cc1ccc(OC(C)=O)c(c1)O3)[N@+]([H])(C)CC2 |
T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -18.7308 | -0.415063 | 12 | 3 | Pose |
| OHD_TbNat_105 [H]OC[C@H]1O[C@@H](Oc2ccc(O[H])c3c2C(=O)C2=C(OC(C)(C)C=C2)C3=O)[C@H](O[H])[C@@H](O[H])[C@@H]1O[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -22.1569 | -0.704502 | 9 | 6 | Pose |
| OHD_TbNat_137 [H]Oc1ccc(/C=C/C(=O)O[C@@H]2C[C@@H]3C(C(=O)OC)=CO[C@@H](O[H])[C@@H]3[C@H]2C)cc1 |
T21 native IFP available |
T21 selection_import_t21 |
0.938 | 1.000 | 0.824 | native_similarity | final_rank_score | -15.3123 | -0.961277 | 16 | 13 | Pose |
| OHD_TbNat_18 [H]Oc1ccc(-c2coc3cc(O[H])cc(O[H])c3c2=O)cc1 |
T21 native IFP available |
T21 selection_import_t21 |
0.930 | 1.000 | 0.801 | native_similarity | final_rank_score | -25.6337 | -1.33156 | 16 | 11 | Pose |
| OHD_TbNat_104 [H]OC[C@H]1O[C@@H](Oc2ccc(O[H])c3c2C(=O)[C@]2(CC=C(C)C)O[C@@H]2C3=O)[C@H](O[H])[C@@H](O[H])[C@@H]1O[H] |
T01 native IFP available |
T01 selection_import_t01 |
0.929 | 1.000 | 0.797 | native_similarity | final_rank_score | -27.3176 | -0.925891 | 21 | 9 | Pose |
| OHD_TbNat_104 [H]OC[C@H]1O[C@@H](Oc2ccc(O[H])c3c2C(=O)[C@]2(CC=C(C)C)O[C@@H]2C3=O)[C@H](O[H])[C@@H](O[H])[C@@H]1O[H] |
T02 native IFP available |
T02 selection_import_t02 |
0.929 | 1.000 | 0.797 | native_similarity | final_rank_score | -30.7755 | -0.929678 | 21 | 8 | Pose |
| OHD_TbNat_105 [H]OC[C@H]1O[C@@H](Oc2ccc(O[H])c3c2C(=O)C2=C(OC(C)(C)C=C2)C3=O)[C@H](O[H])[C@@H](O[H])[C@@H]1O[H] |
T13 native IFP available |
T13 selection_import_t13 |
0.923 | 1.000 | 0.781 | native_similarity | final_rank_score | -29.5892 | -1.08605 | 18 | 16 | Pose |
| OHD_TbNat_103 [H]Oc1ccc(O[H])c2c1C(=O)[C@]1(CC=C(C)C)O[C@@H]1[C@H]2O[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.918 | 1.000 | 0.767 | native_similarity | final_rank_score | -26.1828 | -1.33666 | 19 | 7 | Pose |
| OHD_TbNat_160 [H]N(C(=O)[C@H](Cc1cn([H])c2ccccc12)N([H])C(=O)[C@@H]1Cc2ccccc2CN1[H])c1cc(C)cc(C)c1 |
T11 native IFP available |
T11 selection_import_t11 |
0.918 | 1.000 | 0.766 | native_similarity | final_rank_score | -23.0587 | -0.70765 | 13 | 6 | Pose |
| OHD_TbNat_1 [H]Oc1ccc(/C=C/C(=O)c2c(OC)cc(O[H])c(CC=C(C)C)c2O[H])cc1 |
T10 native IFP available |
T10 selection_import_t10 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -18.6462 | -0.963895 | 15 | 8 | Pose |
| OHD_TbNat_124 [H]Oc1ccc2cc1Oc1ccc3c(c1)[C@@H](Cc1ccc(cc1)Oc1c(OC)c(OC)cc4c1[C@@H](C2)[N@+]([H])(C)CC4)[N@+]([H])(C)CC3 |
T20 native IFP available |
T20 selection_import_t20 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -19.602 | -0.460284 | 13 | 5 | Pose |
| Z104500108 [H]Oc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O[H])c(OC)c2)cc1OC |
T21 native IFP available |
T21 selection_import_t21 |
0.913 | 1.000 | 0.750 | native_similarity | final_rank_score | -15.4446 | -0.91695 | 18 | 9 | Pose |
| OHD_TbNat_131 [H]OC[C@@H]1O[C@H](OC(=O)[C@H]2CC[C@@H]3[C@H](C2)O[C@]2(C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)CO2)[C@]32CO2)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[H])[C@@H](OC(C)=O)[C@@H]2O[H])[C@H](O[H])[C@@H]1O[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.909 | 1.000 | 0.739 | native_similarity | final_rank_score | -10.0593 | -0.512256 | 19 | 10 | Pose |
| OHD_TbNat_1 [H]Oc1ccc(/C=C/C(=O)c2c(OC)cc(O[H])c(CC=C(C)C)c2O[H])cc1 |
T21 native IFP available |
T21 selection_import_t21 |
0.908 | 1.000 | 0.736 | native_similarity | final_rank_score | -20.877 | -0.960629 | 16 | 9 | Pose |
| OHD_TbNat_105 [H]OC[C@H]1O[C@@H](Oc2ccc(O[H])c3c2C(=O)C2=C(OC(C)(C)C=C2)C3=O)[C@H](O[H])[C@@H](O[H])[C@@H]1O[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.906 | 1.000 | 0.731 | native_similarity | final_rank_score | -22.8988 | -0.914804 | 19 | 10 | Pose |
| OHD_TbNat_137 [H]Oc1ccc(/C=C/C(=O)O[C@@H]2C[C@@H]3C(C(=O)OC)=CO[C@H](O[H])[C@@H]3[C@H]2C)cc1 |
T10 native IFP available |
T10 selection_import_t10 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -15.8287 | -0.975813 | 16 | 10 | Pose |
| OHD_TbNat_104 [H]OC[C@H]1O[C@@H](Oc2ccc(O[H])c3c2C(=O)[C@]2(CC=C(C)C)O[C@@H]2C3=O)[C@H](O[H])[C@@H](O[H])[C@@H]1O[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -21.6506 | -0.609689 | 10 | 7 | Pose |
| OHD_TbNat_133 [H]Oc1cc(O[H])c2c(=O)cc([C@]34C=CC(=O)C[C@@H]3OC(C)(C)O4)oc2c1 |
T07 native IFP available |
T07 selection_import_t07 |
0.901 | 1.000 | 0.717 | native_similarity | final_rank_score | -35.08 | -1.4479 | 16 | 9 | Pose |
| OHD_TbNat_162 [H]Oc1ccc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc3c(c2)OCO3)cc1O[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.901 | 1.000 | 0.716 | native_similarity | final_rank_score | -23.5695 | -1.01274 | 13 | 8 | Pose |
| OHD_TbNat_153 [H]O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@H]5[C@](C(=O)O)(CC[C@@H](C)[C@@]5(C)O[H])CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1O[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.898 | 1.000 | 0.710 | native_similarity | final_rank_score | -19.8093 | -0.571056 | 11 | 6 | Pose |
| OHD_TbNat_18 [H]Oc1ccc(-c2coc3cc(O[H])cc(O[H])c3c2=O)cc1 |
T06 native IFP available |
T06 selection_import_t06 |
0.898 | 1.000 | 0.708 | native_similarity | final_rank_score | -22.0621 | -1.21538 | 16 | 6 | Pose |
| OHD_TbNat_130 [H]OC[C@@H]1O[C@@H](OC(=O)[C@H]2CC[C@@H]3[C@H](C2)O[C@]2(C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)CO2)[C@]32CO2)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[H])[C@H](O[H])[C@@H]2O[H])[C@H](O[H])[C@@H]1O[H] |
T02 native IFP available |
T02 selection_import_t02 |
0.897 | 1.000 | 0.706 | native_similarity | final_rank_score | -9.64966 | -0.497227 | 20 | 5 | Pose |
| OHD_TbNat_136 [H]Oc1ccc(/C=C/C(=O)OC[C@H]2O[C@H](Oc3c(-c4ccc(O[H])cc4)oc4cc(O[H])cc(O[H])c4c3=O)[C@@H](OC(=O)/C=C/c3ccc(O[H])cc3)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 |
T01 native IFP available |
T01 selection_import_t01 |
0.897 | 1.000 | 0.706 | native_similarity | final_rank_score | -14.2829 | -0.487339 | 22 | 7 | Pose |
| OHD_TbNat_105 [H]OC[C@H]1O[C@@H](Oc2ccc(O[H])c3c2C(=O)C2=C(OC(C)(C)C=C2)C3=O)[C@H](O[H])[C@@H](O[H])[C@@H]1O[H] |
T02 native IFP available |
T02 selection_import_t02 |
0.897 | 1.000 | 0.704 | native_similarity | final_rank_score | -28.2491 | -0.990527 | 18 | 8 | Pose |
| OHD_TbNat_123 [H]O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]4(C)CC[C@@H]32)C1 |
T21 native IFP available |
T21 selection_import_t21 |
0.895 | 1.000 | 0.701 | native_similarity | final_rank_score | -24.2093 | -0.805461 | 16 | 5 | Pose |
| OHD_TbNat_127 [H]Oc1ccc2cc1Oc1ccc3c(c1)[C@@H](Cc1ccc(cc1)Oc1c(O)c(OC)cc4c1[C@@H](C2)[N@+]([H])(C)CC4)[N@+]([H])(C)CC3 |
T20 native IFP available |
T20 selection_import_t20 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -22.0426 | -0.54077 | 12 | 5 | Pose |
| OHD_TbNat_104 [H]OC[C@H]1O[C@@H](Oc2ccc(O[H])c3c2C(=O)[C@]2(CC=C(C)C)O[C@@H]2C3=O)[C@H](O[H])[C@@H](O[H])[C@@H]1O[H] |
T17 native IFP available |
T17 selection_import_t17 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -20.7829 | -0.820497 | 18 | 8 | Pose |
| OHD_TbNat_104 [H]OC[C@H]1O[C@@H](Oc2ccc(O[H])c3c2C(=O)[C@]2(CC=C(C)C)O[C@@H]2C3=O)[C@H](O[H])[C@@H](O[H])[C@@H]1O[H] |
T13 native IFP available |
T13 selection_import_t13 |
0.893 | 1.000 | 0.693 | native_similarity | final_rank_score | -18.0731 | -0.936281 | 18 | 14 | Pose |
| OHD_TbNat_104 [H]OC[C@H]1O[C@@H](Oc2ccc(O[H])c3c2C(=O)[C@]2(CC=C(C)C)O[C@@H]2C3=O)[C@H](O[H])[C@@H](O[H])[C@@H]1O[H] |
T08 native IFP available |
T08 selection_import_t08 |
0.893 | 1.000 | 0.693 | native_similarity | final_rank_score | -25.6202 | -1.02326 | 15 | 10 | Pose |
| OHD_TbNat_134 [H]Oc1cc(O)c2c(=O)cc(C3(O[H])C=CC(=O)C=C3)oc2c1 |
T11 native IFP available |
T11 selection_import_t11 |
0.891 | 1.000 | 0.688 | native_similarity | final_rank_score | -24.3403 | -1.2417 | 13 | 9 | Pose |
| OHD_TbNat_105 [H]OC[C@H]1O[C@@H](Oc2ccc(O[H])c3c2C(=O)C2=C(OC(C)(C)C=C2)C3=O)[C@H](O[H])[C@@H](O[H])[C@@H]1O[H] |
T05 native IFP available |
T05 selection_import_t05 |
0.890 | 1.000 | 0.687 | native_similarity | final_rank_score | -30.4885 | -1.02195 | 17 | 6 | Pose |
| OHD_TbNat_133 [H]Oc1cc(O[H])c2c(=O)cc([C@]34C=CC(=O)C[C@@H]3OC(C)(C)O4)oc2c1 |
T08 native IFP available |
T08 selection_import_t08 |
0.888 | 1.000 | 0.681 | native_similarity | final_rank_score | -33.4963 | -1.36988 | 15 | 9 | Pose |
| OHD_TbNat_136 [H]Oc1ccc(/C=C/C(=O)OC[C@@H]2O[C@@H](Oc3c(-c4ccc(O[H])cc4)oc4cc(O[H])cc(O[H])c4c3=O)[C@@H](OC(=O)/C=C/c3ccc(O[H])cc3)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 |
T21 native IFP available |
T21 selection_import_t21 |
0.887 | 1.000 | 0.678 | native_similarity | final_rank_score | -4.45754 | -0.469607 | 20 | 16 | Pose |
| OHD_TbNat_105 [H]OC[C@H]1O[C@@H](Oc2ccc(O[H])c3c2C(=O)C2=C(OC(C)(C)C=C2)C3=O)[C@H](O[H])[C@@H](O[H])[C@@H]1O[H] |
T08 native IFP available |
T08 selection_import_t08 |
0.884 | 1.000 | 0.668 | native_similarity | final_rank_score | -33.1247 | -1.04432 | 16 | 10 | Pose |
| OHD_TbNat_130 [H]OC[C@@H]1O[C@H](OC(=O)[C@H]2CC[C@@H]3[C@H](C2)O[C@]2(C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)CO2)[C@]32CO2)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[H])[C@H](O[H])[C@@H]2O[H])[C@H](O[H])[C@@H]1O[H] |
T05 native IFP available |
T05 selection_import_t05 |
0.876 | 1.000 | 0.644 | native_similarity | final_rank_score | -23.3043 | -0.547104 | 14 | 11 | Pose |
| OHD_TbNat_134 [H]Oc1cc(O)c2c(=O)cc(C3(O[H])C=CC(=O)C=C3)oc2c1 |
T07 native IFP available |
T07 selection_import_t07 |
0.872 | 1.000 | 0.633 | native_similarity | final_rank_score | -34.4856 | -1.67402 | 15 | 9 | Pose |
| OHD_TbNat_134 [H]Oc1cc(O)c2c(=O)cc(C3(O[H])C=CC(=O)C=C3)oc2c1 |
T21 native IFP available |
T21 selection_import_t21 |
0.871 | 1.000 | 0.632 | native_similarity | final_rank_score | -27.2207 | -1.37907 | 15 | 7 | Pose |
| OHD_TbNat_160 [H]N(C(=O)[C@H](Cc1cn([H])c2ccccc12)N([H])C(=O)[C@@H]1Cc2ccccc2C[N+]1([H])[H])c1cc(C)cc(C)c1 |
T02 native IFP available |
T02 selection_import_t02 |
0.871 | 1.000 | 0.630 | native_similarity | final_rank_score | -25.2221 | -0.752092 | 20 | 4 | Pose |
| OHD_TbNat_100 [H]Oc1ccc(O)c2c1C(=O)C(O)=C(C[C@@H](O[H])C(=C)C)C2=O |
T05 native IFP available |
T05 selection_import_t05 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -21.9972 | -1.3306 | 15 | 10 | Pose |
| OHD_TbNat_133 [H]Oc1cc(O[H])c2c(=O)cc([C@@]34C=CC(=O)C[C@H]3OC(C)(C)O4)oc2c1 |
T11 native IFP available |
T11 selection_import_t11 |
0.863 | 1.000 | 0.610 | native_similarity | final_rank_score | -22.8184 | -0.963395 | 12 | 10 | Pose |
| OHD_TbNat_130 [H]OC[C@@H]1O[C@@H](OC(=O)[C@@H]2CC[C@@H]3[C@H](C2)O[C@]2(C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)CO2)[C@]32CO2)[C@@H](O[C@@H]2O[C@H](C)[C@H](O[H])[C@H](O[H])[C@@H]2O[H])[C@H](O[H])[C@@H]1O[H] |
T15 native IFP available |
T15 selection_import_t15 |
0.862 | 1.000 | 0.606 | native_similarity | final_rank_score | -14.6138 | -0.484733 | 17 | 13 | Pose |
| OHD_TbNat_105 [H]OC[C@H]1O[C@@H](Oc2ccc(O[H])c3c2C(=O)C2=C(OC(C)(C)C=C2)C3=O)[C@H](O[H])[C@@H](O[H])[C@@H]1O[H] |
T01 native IFP available |
T01 selection_import_t01 |
0.861 | 1.000 | 0.604 | native_similarity | final_rank_score | -29.9451 | -0.992076 | 18 | 7 | Pose |
| OHD_TbNat_18 [H]Oc1ccc(-c2coc3cc(O[H])cc(O[H])c3c2=O)cc1 |
T07 native IFP available |
T07 selection_import_t07 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -30.9434 | -1.5364 | 15 | 7 | Pose |
| OHD_TbNat_161 [H]N(C[C@@H]1CCCO1)C(=O)[C@H](Cc1cn([H])c2ccccc12)N([H])C(=O)[C@@H]1Cc2ccccc2CN1[H] |
T22 native IFP available |
T22 selection_import_t22 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -31.6863 | -1.04896 | 25 | 11 | Pose |
| OHD_TbNat_18 [H]Oc1ccc(-c2coc3cc(O[H])cc(O[H])c3c2=O)cc1 |
T05 native IFP available |
T05 selection_import_t05 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -28.5775 | -1.45638 | 13 | 8 | Pose |
| OHD_TbNat_141 [H]Oc1c(-c2c(C)c(-c3c(C)c(-c4ccc5c(c4O[H])[C@@H](C)[N+]([H])([H])[C@H](C)C5)c4cccc(OC)c4c3O[H])c(O[H])c3c(OC)cccc23)ccc2c1[C@@H](C)[N+]([H])([H])[C@H](C)C2 |
T16 native IFP available |
T16 selection_import_t16 |
0.854 | 1.000 | 0.582 | native_similarity | final_rank_score | -26.1912 | -0.464673 | 17 | 3 | Pose |
| OHD_TbNat_133 [H]Oc1cc(O[H])c2c(=O)cc([C@]34C=CC(=O)C[C@@H]3OC(C)(C)O4)oc2c1 |
T17 native IFP available |
T17 selection_import_t17 |
0.852 | 1.000 | 0.576 | native_similarity | final_rank_score | -21.3933 | -0.942392 | 13 | 9 | Pose |
| OHD_TbNat_130 [H]OC[C@@H]1O[C@H](OC(=O)[C@H]2CC[C@@H]3[C@H](C2)O[C@]2(C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)CO2)[C@]32CO2)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[H])[C@H](O[H])[C@@H]2O[H])[C@H](O[H])[C@@H]1O[H] |
T01 native IFP available |
T01 selection_import_t01 |
0.848 | 1.000 | 0.565 | native_similarity | final_rank_score | -19.9528 | -0.565921 | 20 | 7 | Pose |
| OHD_TbNat_134 [H]Oc1cc(O)c2c(=O)cc(C3(O[H])C=CC(=O)C=C3)oc2c1 |
T08 native IFP available |
T08 selection_import_t08 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -30.7065 | -1.69392 | 14 | 8 | Pose |
| OHD_TbNat_136 [H]Oc1ccc(/C=C/C(=O)OC[C@@H]2O[C@H](Oc3c(-c4ccc(O[H])cc4)oc4cc(O[H])cc(O[H])c4c3=O)[C@@H](OC(=O)/C=C/c3ccc(O[H])cc3)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 |
T02 native IFP available |
T02 selection_import_t02 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -7.69761 | -0.448541 | 21 | 7 | Pose |
| OHD_TbNat_127 [H]Oc1ccc2cc1Oc1ccc3c(c1)[C@@H](Cc1ccc(cc1)Oc1c(O)c(OC)cc4c1[C@@H](C2)[N@+]([H])(C)CC4)[N@+]([H])(C)CC3 |
T01 native IFP available |
T01 selection_import_t01 |
0.843 | 1.000 | 0.552 | native_similarity | final_rank_score | -26.0367 | -0.62869 | 18 | 1 | Pose |
| OHD_TbNat_127 [H]Oc1ccc2cc1Oc1ccc3c(c1)[C@@H](Cc1ccc(cc1)Oc1c(O)c(OC)cc4c1[C@@H](C2)[N@+]([H])(C)CC4)[N@+]([H])(C)CC3 |
T02 native IFP available |
T02 selection_import_t02 |
0.843 | 1.000 | 0.552 | native_similarity | final_rank_score | -28.7887 | -0.693486 | 18 | 1 | Pose |
| OHD_TbNat_134 [H]Oc1cc(O)c2c(=O)cc(C3(O[H])C=CC(=O)C=C3)oc2c1 |
T04 native IFP available |
T04 selection_import_t04 |
0.842 | 1.000 | 0.548 | native_similarity | final_rank_score | -24.0985 | -1.24871 | 10 | 5 | Pose |
| OHD_TbNat_132 [H]OC[C@@H]1O[C@H](OC(=O)[C@H]2CC[C@@H]3[C@H](C2)O[C@]2(C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)CO2)[C@]32CO2)[C@H](O[C@H]2OC[C@H](O[H])[C@@H](OC(C)=O)[C@@H]2O[H])[C@H](OC(C)=O)[C@@H]1O[H] |
T02 native IFP available |
T02 selection_import_t02 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -12.3849 | -0.447926 | 20 | 7 | Pose |
| OHD_TbNat_160 [H]N(C(=O)[C@H](Cc1cn([H])c2ccccc12)N([H])C(=O)[C@@H]1Cc2ccccc2CN1[H])c1cc(C)cc(C)c1 |
T15 native IFP available |
T15 selection_import_t15 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -26.6168 | -0.750026 | 17 | 2 | Pose |
| OHD_TbNat_16 [H]Oc1c(C[C@](C)(CC(=O)O)O[H])ccc2c1C(=O)c1cccc(O[C@@H]3O[C@@H](C)[C@H](O[H])[C@@H](O[H])[C@H]3O[H])c1C2=O |
T20 native IFP available |
T20 selection_import_t20 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -24.7472 | -0.672281 | 9 | 8 | Pose |
| OHD_TbNat_126 [H][N@@+]1(C)CCc2ccc3cc2[C@H]1Cc1ccc(cc1)Oc1c(OC)c(OC)cc2c1[C@@H](Cc1ccc(OC(C)=O)c(c1)O3)[N@+]([H])(C)CC2 |
T01 native IFP available |
T01 selection_import_t01 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -23.8982 | -0.560498 | 20 | 3 | Pose |
| OHD_TbNat_133 [H]Oc1cc(O[H])c2c(=O)cc([C@]34C=CC(=O)C[C@H]3OC(C)(C)O4)oc2c1 |
T13 native IFP available |
T13 selection_import_t13 |
0.833 | 1.000 | 0.522 | native_similarity | final_rank_score | -25.857 | -1.12259 | 18 | 6 | Pose |
| OHD_TbNat_131 [H]OC[C@@H]1O[C@H](OC(=O)[C@H]2CC[C@@H]3[C@H](C2)O[C@]2(C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)CO2)[C@]32CO2)[C@@H](O[C@H]2O[C@@H](C)[C@H](O[H])[C@H](OC(C)=O)[C@@H]2O[H])[C@H](O[H])[C@@H]1O[H] |
T15 native IFP available |
T15 selection_import_t15 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -9.14631 | -0.531722 | 19 | 9 | Pose |
| OHD_TbNat_126 [H][N@@+]1(C)CCc2ccc3cc2[C@H]1Cc1ccc(cc1)Oc1c(OC)c(OC)cc2c1[C@@H](Cc1ccc(OC(C)=O)c(c1)O3)[N@+]([H])(C)CC2 |
T02 native IFP available |
T02 selection_import_t02 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -14.5556 | -0.570982 | 18 | 0 | Pose |
| OHD_TbNat_160 [H]N(C(=O)[C@H](Cc1cn([H])c2ccccc12)N([H])C(=O)[C@@H]1Cc2ccccc2C[N+]1([H])[H])c1cc(C)cc(C)c1 |
T01 native IFP available |
T01 selection_import_t01 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -25.6823 | -0.759578 | 19 | 1 | Pose |
| OHD_TbNat_137 [H]Oc1ccc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)OC)=CO[C@H](O[H])[C@H]3[C@H]2C)cc1 |
T06 native IFP available |
T06 selection_import_t06 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -16.6395 | -0.989082 | 19 | 2 | Pose |
| OHD_TbNat_104 [H]OC[C@H]1O[C@@H](Oc2ccc(O[H])c3c2C(=O)[C@]2(CC=C(C)C)O[C@@H]2C3=O)[C@H](O[H])[C@@H](O[H])[C@@H]1O[H] |
T14 native IFP available |
T14 selection_import_t14 |
0.821 | 1.000 | 0.489 | native_similarity | final_rank_score | -27.8364 | -0.996734 | 13 | 12 | Pose |
| OHD_TbNat_160 [H]N(C(=O)[C@H](Cc1cn([H])c2ccccc12)N([H])C(=O)[C@@H]1Cc2ccccc2CN1[H])c1cc(C)cc(C)c1 |
T20 native IFP available |
T20 selection_import_t20 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -23.3518 | -0.631583 | 12 | 4 | Pose |
| OHD_TbNat_130 [H]OC[C@@H]1O[C@H](OC(=O)[C@H]2CC[C@@H]3[C@H](C2)O[C@]2(C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)CO2)[C@]32CO2)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[H])[C@H](O[H])[C@@H]2O[H])[C@H](O[H])[C@@H]1O[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -13.5314 | -0.42943 | 12 | 5 | Pose |
| OHD_TbNat_15 [H]Oc1ccc(/C=C(/O[C@H](Cc2cn([H])c3ccccc23)C(=O)O)C(C)=O)cc1 |
T08 native IFP available |
T08 selection_import_t08 |
0.816 | 1.000 | 0.473 | native_similarity | final_rank_score | -38.3723 | -1.18206 | 19 | 5 | Pose |
| OHD_TbNat_16 [H]Oc1c(C[C@](C)(CC(=O)O)O[H])ccc2c1C(=O)c1cccc(O[C@@H]3O[C@@H](C)[C@H](O[H])[C@@H](O[H])[C@H]3O[H])c1C2=O |
T09 native IFP available |
T09 selection_import_t09 |
0.815 | 1.000 | 0.471 | native_similarity | final_rank_score | -25.9078 | -0.725323 | 15 | 7 | Pose |
| OHD_TbNat_136 [H]Oc1ccc(/C=C/C(=O)OC[C@@H]2O[C@H](Oc3c(-c4ccc(O[H])cc4)oc4cc(O[H])cc(O[H])c4c3=O)[C@@H](OC(=O)/C=C/c3ccc(O[H])cc3)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 |
T15 native IFP available |
T15 selection_import_t15 |
0.814 | 1.000 | 0.469 | native_similarity | final_rank_score | -24.4853 | -0.415948 | 24 | 9 | Pose |
| OHD_TbNat_160 [H]N(C(=O)[C@H](Cc1cn([H])c2ccccc12)N([H])C(=O)[C@@H]1Cc2ccccc2C[N+]1([H])[H])c1cc(C)cc(C)c1 |
T03 native IFP available |
T03 selection_import_t03 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -22.5126 | -0.772851 | 20 | 1 | Pose |
| OHD_TbNat_141 [H]Oc1c(-c2c(C)c(-c3c(C)c(-c4ccc5c(c4O[H])[C@@H](C)[N+]([H])([H])[C@H](C)C5)c4cccc(OC)c4c3O[H])c(O[H])c3c(OC)cccc23)ccc2c1[C@@H](C)[N+]([H])([H])[C@H](C)C2 |
T15 native IFP available |
T15 selection_import_t15 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -29.366 | -0.460571 | 20 | 4 | Pose |
| OHD_TbNat_130 [H]OC[C@@H]1O[C@@H](OC(=O)[C@H]2CC[C@@H]3[C@H](C2)O[C@]2(C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)CO2)[C@]32CO2)[C@H](O[C@H]2O[C@H](C)[C@H](O[H])[C@H](O[H])[C@@H]2O[H])[C@H](O[H])[C@@H]1O[H] |
T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -13.2987 | -0.396565 | 15 | 6 | Pose |
| OHD_TbNat_18 [H]Oc1ccc(-c2coc3cc(O[H])cc(O[H])c3c2=O)cc1 |
T14 native IFP available |
T14 selection_import_t14 |
0.807 | 1.000 | 0.448 | native_similarity | final_rank_score | -24.0434 | -1.22511 | 12 | 7 | Pose |
| OHD_TbNat_133 [H]Oc1cc(O[H])c2c(=O)cc([C@@]34C=CC(=O)C[C@@H]3OC(C)(C)O4)oc2c1 |
T22 native IFP available |
T22 selection_import_t22 |
0.806 | 1.000 | 0.447 | native_similarity | final_rank_score | -28.8671 | -1.23775 | 17 | 10 | Pose |
| OHD_TbNat_129 [H]OC[C@]1(O[H])[C@@H]2CC[C@H](C(=O)O[C@H]3O[C@@H](C)[C@@H](O[H])[C@@H](OC(C)=O)[C@@H]3O[C@H]3O[C@H](C)[C@@H](OC(C)=O)[C@H](O[H])[C@@H]3O[H])C[C@@H]2O[C@@]12C[C@@H](OC(=O)/C=C/c1ccccc1)[C@@H](C)CO2 |
T09 native IFP available |
T09 selection_import_t09 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -21.9763 | -0.445618 | 15 | 6 | Pose |
| OHD_TbNat_105 [H]OC[C@H]1O[C@@H](Oc2ccc(O[H])c3c2C(=O)C2=C(OC(C)(C)C=C2)C3=O)[C@H](O[H])[C@@H](O[H])[C@@H]1O[H] |
T17 native IFP available |
T17 selection_import_t17 |
0.801 | 1.000 | 0.432 | native_similarity | final_rank_score | -29.9449 | -0.937103 | 20 | 8 | Pose |
| OHD_TbNat_104 [H]OC[C@H]1O[C@@H](Oc2ccc(O[H])c3c2C(=O)[C@]2(CC=C(C)C)O[C@@H]2C3=O)[C@H](O[H])[C@@H](O[H])[C@@H]1O[H] |
T09 native IFP available |
T09 selection_import_t09 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -25.2275 | -0.84221 | 15 | 7 | Pose |
| OHD_TbNat_15 [H]Oc1ccc(/C=C(/O[C@@H](Cc2cn([H])c3ccccc23)C(=O)O)C(C)=O)cc1 |
T13 native IFP available |
T13 selection_import_t13 |
0.796 | 1.000 | 0.418 | native_similarity | final_rank_score | -24.518 | -1.03293 | 21 | 7 | Pose |
| OHD_TbNat_136 [H]Oc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[H])cc4)oc4cc(O[H])cc(O)c4c3=O)[C@H](OC(=O)/C=C/c3ccc(O[H])cc3)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 |
T09 native IFP available |
T09 selection_import_t09 |
0.790 | 1.000 | 0.399 | native_similarity | final_rank_score | -13.7743 | -0.445442 | 18 | 7 | Pose |
| OHD_TbNat_104 [H]OC[C@H]1O[C@@H](Oc2ccc(O[H])c3c2C(=O)[C@]2(CC=C(C)C)O[C@@H]2C3=O)[C@H](O[H])[C@@H](O[H])[C@@H]1O[H] |
T15 native IFP available |
T15 selection_import_t15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -20.4763 | -0.774342 | 15 | 10 | Pose |
| OHD_TbNat_137 [H]Oc1ccc(/C=C/C(=O)O[C@@H]2C[C@H]3C(C(=O)OC)=CO[C@@H](O[H])[C@@H]3[C@H]2C)cc1 |
T15 native IFP available |
T15 selection_import_t15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -10.0126 | -0.880747 | 15 | 8 | Pose |
| OHD_TbNat_141 [H]Oc1c(-c2c(C)c(-c3c(C)c(-c4ccc5c(c4O[H])[C@@H](C)[N+]([H])([H])[C@H](C)C5)c4cccc(OC)c4c3O[H])c(O[H])c3c(OC)cccc23)ccc2c1[C@@H](C)[N+]([H])([H])[C@H](C)C2 |
T20 native IFP available |
T20 selection_import_t20 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -24.1811 | -0.389581 | 12 | 5 | Pose |
| OHD_TbNat_162 [H]Oc1ccc([C@H]2OC[C@@H]3[C@H]2CO[C@@H]3c2ccc3c(c2)OCO3)cc1O[H] |
T14 native IFP available |
T14 selection_import_t14 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -20.699 | -1.02417 | 12 | 6 | Pose |
| OHD_TbNat_103 [H]Oc1ccc(O[H])c2c1C(=O)[C@]1(CC=C(C)C)O[C@@H]1[C@@H]2O[H] |
T14 native IFP available |
T14 selection_import_t14 |
0.783 | 1.000 | 0.380 | native_similarity | final_rank_score | -21.2931 | -1.14889 | 10 | 9 | Pose |
| OHD_TbNat_133 [H]Oc1cc(O[H])c2c(=O)cc([C@]34C=CC(=O)C[C@@H]3OC(C)(C)O4)oc2c1 |
T18 native IFP available |
T18 selection_import_t18 |
0.782 | 1.000 | 0.377 | native_similarity | final_rank_score | -19.9807 | -0.836158 | 7 | 4 | Pose |
| OHD_TbNat_105 [H]OC[C@H]1O[C@@H](Oc2ccc(O[H])c3c2C(=O)C2=C(OC(C)(C)C=C2)C3=O)[C@H](O[H])[C@@H](O[H])[C@@H]1O[H] |
T15 native IFP available |
T15 selection_import_t15 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -24.8901 | -0.801214 | 12 | 10 | Pose |
| OHD_TbNat_137 [H]Oc1ccc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)OC)=CO[C@H](O[H])[C@H]3[C@H]2C)cc1 |
T14 native IFP available |
T14 selection_import_t14 |
0.780 | 1.000 | 0.371 | native_similarity | final_rank_score | -20.9166 | -0.911393 | 15 | 5 | Pose |
| OHD_TbNat_161 [H]N(C[C@@H]1CCCO1)C(=O)[C@H](Cc1cn([H])c2ccccc12)N([H])C(=O)[C@@H]1Cc2ccccc2CN1[H] |
T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -21.1753 | -0.634348 | 14 | 6 | Pose |
| OHD_TbNat_133 [H]Oc1cc(O[H])c2c(=O)cc([C@@]34C=CC(=O)C[C@@H]3OC(C)(C)O4)oc2c1 |
T14 native IFP available |
T14 selection_import_t14 |
0.772 | 1.000 | 0.347 | native_similarity | final_rank_score | -18.8898 | -0.932883 | 11 | 5 | Pose |
| OHD_TbNat_145 [H]Oc1c(-c2c(C)cc(O[H])c3c(OC)cccc23)ccc2c1[C@@H](C)[N+]([H])([H])[C@H](C)C2 |
T14 native IFP available |
T14 selection_import_t14 |
0.755 | 1.000 | 0.300 | native_similarity | final_rank_score | -27.6564 | -0.965873 | 12 | 4 | Pose |
| OHD_TbNat_141 [H]Oc1c(-c2c(C)c(-c3c(C)c(-c4ccc5c(c4O[H])[C@@H](C)[N+]([H])([H])[C@H](C)C5)c4cccc(OC)c4c3O[H])c(O[H])c3c(OC)cccc23)ccc2c1[C@@H](C)[N+]([H])([H])[C@H](C)C2 |
T14 native IFP available |
T14 selection_import_t14 |
0.748 | 1.000 | 0.280 | native_similarity | final_rank_score | -29.9598 | -0.441797 | 15 | 7 | Pose |
| OHD_TbNat_105 [H]OC[C@H]1O[C@@H](Oc2ccc(O[H])c3c2C(=O)C2=C(OC(C)(C)C=C2)C3=O)[C@H](O[H])[C@@H](O[H])[C@@H]1O[H] |
T16 native IFP available |
T16 selection_import_t16 |
0.743 | 1.000 | 0.264 | native_similarity | final_rank_score | -19.1231 | -0.739197 | 15 | 6 | Pose |
| OHD_TbNat_133 [H]Oc1cc(O[H])c2c(=O)cc([C@@]34C=CC(=O)C[C@@H]3OC(C)(C)O4)oc2c1 |
T19 native IFP available |
T19 selection_import_t19 |
0.719 | 1.000 | 0.198 | native_similarity | final_rank_score | -29.2521 | -1.27856 | 15 | 9 | Pose |
| OHD_TbNat_160 [H]N(C(=O)[C@H](Cc1cn([H])c2ccccc12)N([H])C(=O)[C@@H]1Cc2ccccc2CN1[H])c1cc(C)cc(C)c1 |
T19 native IFP available |
T19 selection_import_t19 |
0.716 | 1.000 | 0.188 | native_similarity | final_rank_score | -30.4501 | -0.913496 | 23 | 6 | Pose |
| OHD_TbNat_18 [H]Oc1ccc(-c2coc3cc(O[H])cc(O[H])c3c2=O)cc1 |
T17 native IFP available |
T17 selection_import_t17 |
0.712 | 1.000 | 0.176 | native_similarity | final_rank_score | -20.6307 | -1.13353 | 13 | 8 | Pose |