15 compounds in matrix
76 best compound-target hits listed
20 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 | T07 | T08 | T09 | T10 | T11 | T12 | T13 | T14 | T15 | T16 | T17 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_MAC_36
[H]Oc1cc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4cccc(Cl)c4)c3ncn2[H])cc(O[H])c1O[H]
|
0.953 | 0.848 | 3 | 0.95 | 0.82 | 0.77 | |||||||||||||||||
|
OHD_MAC_34
[H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4cccc(Cl)c4)[n+]([H])cnc23)cc1O[H]
|
0.951 | 0.868 | 6 | 0.83 | 0.95 | 0.86 | 0.94 | 0.77 | 0.85 | ||||||||||||||
|
OHD_MAC_32
[H]Oc1c(OC)cc(/C=[N+]([H])/N=c2/ncn([H])c3c(N([H])c4ccc(F)c(Cl)c4)[n+]([H])cnc23)cc1OC
|
0.945 | 0.859 | 4 | 0.82 | 0.83 | 0.84 | 0.94 | ||||||||||||||||
|
OHD_MAC_31
[H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4ccc(F)c(Cl)c4)[n+]([H])cnc23)cc1OC
|
0.944 | 0.881 | 3 | 0.94 | 0.77 | 0.93 | |||||||||||||||||
|
OHD_MAC_3
[H]Oc1cc(/C=[N+](\[H])Nc2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc(O[H])c1O[H]
|
0.926 | 0.866 | 5 | 0.79 | 0.93 | 0.90 | 0.83 | 0.88 | |||||||||||||||
|
OHD_MAC_38
[H]N(c1cccc(Cl)c1)c1ncnc2c(N/N=C/c3ccc(F)cc3)ncnc12
|
0.925 | 0.832 | 3 | 0.76 | 0.82 | 0.92 | |||||||||||||||||
|
OHD_MAC_3
[H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc(O[H])c1O[H]
|
0.921 | 0.839 | 12 | 0.84 | 0.84 | 0.85 | 0.85 | 0.92 | 0.90 | 0.81 | 0.82 | 0.76 | 0.84 | 0.78 | 0.84 | ||||||||
|
OHD_MAC_34
[H]Oc1ccc(/C=N/Nc2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H]
|
0.920 | 0.827 | 11 | 0.85 | 0.80 | 0.83 | 0.82 | 0.90 | 0.75 | 0.82 | 0.88 | 0.80 | 0.75 | 0.92 | |||||||||
|
OHD_MAC_36
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc(O[H])c1O
|
0.918 | 0.844 | 14 | 0.85 | 0.85 | 0.88 | 0.82 | 0.76 | 0.87 | 0.92 | 0.91 | 0.80 | 0.73 | 0.88 | 0.72 | 0.91 | 0.92 | ||||||
|
OHD_MAC_39
[H]N(/N=C/c1ccncc1)c1ncnc2c(N([H])c3cccc(Cl)c3)ncnc12
|
0.908 | 0.826 | 3 | 0.76 | 0.82 | 0.91 | |||||||||||||||||
|
OHD_MAC_35
[H]N(/N=C/c1ccc(OC)c(OC)c1)c1ncnc2c(N([H])c3cccc(Cl)c3)ncnc12
|
0.881 | 0.867 | 2 | 0.85 | 0.88 | ||||||||||||||||||
|
OHD_MAC_31
[H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1OC
|
0.881 | 0.811 | 4 | 0.86 | 0.88 | 0.76 | 0.75 | ||||||||||||||||
|
OHD_MAC_37
[H]N(/N=C/c1ccc(Cl)cc1)c1ncnc2c(N([H])c3cccc(Cl)c3)ncnc12
|
0.809 | 0.769 | 2 | 0.81 | 0.73 | ||||||||||||||||||
|
OHD_MAC_32
[H]Oc1c(OC)cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1OC
|
0.807 | 0.807 | 1 | 0.81 | |||||||||||||||||||
|
OHD_MAC_33
[H]N(/N=C/c1cccc(F)c1)c1ncnc2c(N([H])c3cccc(Cl)c3)ncnc12
|
0.796 | 0.759 | 3 | 0.80 | 0.76 | 0.72 |
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_MAC_36 [H]Oc1cc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4cccc(Cl)c4)c3ncn2[H])cc(O[H])c1O[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.953 | 1.000 | 0.866 | native_similarity | final_rank_score | -32.77 | -1.23656 | 18 | 13 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4cccc(Cl)c4)[n+]([H])cnc23)cc1O[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.951 | 1.000 | 0.860 | native_similarity | final_rank_score | -27.1837 | -0.998977 | 18 | 10 | Pose |
| OHD_MAC_32 [H]Oc1c(OC)cc(/C=[N+]([H])/N=c2/ncn([H])c3c(N([H])c4ccc(F)c(Cl)c4)[n+]([H])cnc23)cc1OC |
T20 native IFP available |
T20 selection_import_t20 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -13.4904 | -0.572331 | 9 | 5 | Pose |
| OHD_MAC_31 [H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4ccc(F)c(Cl)c4)[n+]([H])cnc23)cc1OC |
T10 native IFP available |
T10 selection_import_t10 |
0.944 | 1.000 | 0.841 | native_similarity | final_rank_score | -18.6428 | -0.886465 | 18 | 10 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4cccc(Cl)c4)[n+]([H])cnc23)cc1O[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.943 | 1.000 | 0.836 | native_similarity | final_rank_score | -30.8263 | -1.19308 | 17 | 11 | Pose |
| OHD_MAC_31 [H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4ccc(F)c(Cl)c4)[n+]([H])cnc23)cc1OC |
T20 native IFP available |
T20 selection_import_t20 |
0.929 | 1.000 | 0.796 | native_similarity | final_rank_score | -15.1218 | -0.627915 | 11 | 7 | Pose |
| OHD_MAC_3 [H]Oc1cc(/C=[N+](\[H])Nc2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc(O[H])c1O[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.926 | 1.000 | 0.790 | native_similarity | final_rank_score | -25.4287 | -0.85718 | 20 | 15 | Pose |
| OHD_MAC_38 [H]N(c1cccc(Cl)c1)c1ncnc2c(N/N=C/c3ccc(F)cc3)ncnc12 |
T17 native IFP available |
T17 selection_import_t17 |
0.925 | 1.000 | 0.785 | native_similarity | final_rank_score | -17.3625 | -0.830386 | 15 | 4 | Pose |
| OHD_MAC_3 [H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc(O[H])c1O[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.921 | 1.000 | 0.774 | native_similarity | final_rank_score | -20.4707 | -0.756161 | 17 | 15 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/Nc2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.920 | 1.000 | 0.771 | native_similarity | final_rank_score | -21.3506 | -1.0099 | 16 | 14 | Pose |
| OHD_MAC_36 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc(O[H])c1O |
T22 native IFP available |
T22 selection_import_t22 |
0.918 | 1.000 | 0.765 | native_similarity | final_rank_score | -25.9544 | -1.08757 | 23 | 15 | Pose |
| OHD_MAC_36 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc(O[H])c1O |
T11 native IFP available |
T11 selection_import_t11 |
0.916 | 1.000 | 0.760 | native_similarity | final_rank_score | -15.7312 | -0.859874 | 21 | 7 | Pose |
| OHD_MAC_36 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc(O[H])c1O |
T21 native IFP available |
T21 selection_import_t21 |
0.909 | 1.000 | 0.741 | native_similarity | final_rank_score | -16.6604 | -0.929405 | 17 | 15 | Pose |
| OHD_MAC_39 [H]N(/N=C/c1ccncc1)c1ncnc2c(N([H])c3cccc(Cl)c3)ncnc12 |
T17 native IFP available |
T17 selection_import_t17 |
0.908 | 1.000 | 0.737 | native_similarity | final_rank_score | -21.1761 | -0.823704 | 14 | 5 | Pose |
| OHD_MAC_36 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc(O[H])c1O |
T13 native IFP available |
T13 selection_import_t13 |
0.907 | 1.000 | 0.734 | native_similarity | final_rank_score | -19.6858 | -1.10906 | 21 | 11 | Pose |
| OHD_MAC_3 [H]Oc1cc(/C=[N+](\[H])Nc2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc(O[H])c1O[H] |
T13 native IFP available |
T13 selection_import_t13 |
0.900 | 1.000 | 0.713 | native_similarity | final_rank_score | -19.6874 | -0.852659 | 23 | 16 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/Nc2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T13 native IFP available |
T13 selection_import_t13 |
0.895 | 1.000 | 0.701 | native_similarity | final_rank_score | -19.4414 | -1.0998 | 20 | 9 | Pose |
| OHD_MAC_3 [H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc(O[H])c1O[H] |
T11 native IFP available |
T11 selection_import_t11 |
0.895 | 1.000 | 0.701 | native_similarity | final_rank_score | -18.405 | -0.659786 | 13 | 6 | Pose |
| OHD_MAC_3 [H]Oc1cc(/C=[N+](\[H])Nc2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc(O[H])c1O[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.881 | 1.000 | 0.661 | native_similarity | final_rank_score | -12.8873 | -0.769384 | 17 | 11 | Pose |
| OHD_MAC_35 [H]N(/N=C/c1ccc(OC)c(OC)c1)c1ncnc2c(N([H])c3cccc(Cl)c3)ncnc12 |
T13 native IFP available |
T13 selection_import_t13 |
0.881 | 1.000 | 0.661 | native_similarity | final_rank_score | -26.7772 | -0.998232 | 24 | 13 | Pose |
| OHD_MAC_31 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1OC |
T13 native IFP available |
T13 selection_import_t13 |
0.881 | 1.000 | 0.661 | native_similarity | final_rank_score | -30.3453 | -1.06008 | 24 | 14 | Pose |
| OHD_MAC_36 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc(O[H])c1O |
T07 native IFP available |
T07 selection_import_t07 |
0.881 | 1.000 | 0.659 | native_similarity | final_rank_score | -27.5044 | -1.11057 | 13 | 10 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/Nc2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T17 native IFP available |
T17 selection_import_t17 |
0.878 | 1.000 | 0.652 | native_similarity | final_rank_score | -19.9918 | -0.960354 | 17 | 7 | Pose |
| OHD_MAC_36 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc(O[H])c1O |
T17 native IFP available |
T17 selection_import_t17 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -16.7738 | -0.865306 | 18 | 8 | Pose |
| OHD_MAC_36 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc(O[H])c1O |
T10 native IFP available |
T10 selection_import_t10 |
0.869 | 1.000 | 0.624 | native_similarity | final_rank_score | -16.7657 | -0.875177 | 15 | 14 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4cccc(Cl)c4)[n+]([H])cnc23)cc1O[H] |
T11 native IFP available |
T11 selection_import_t11 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -16.1875 | -0.81997 | 21 | 6 | Pose |
| OHD_MAC_31 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1OC |
T02 native IFP available |
T02 selection_import_t02 |
0.859 | 1.000 | 0.599 | native_similarity | final_rank_score | -22.6528 | -0.853089 | 19 | 3 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4cccc(Cl)c4)[n+]([H])cnc23)cc1O[H] |
T22 native IFP available |
T22 selection_import_t22 |
0.854 | 1.000 | 0.584 | native_similarity | final_rank_score | -29.6725 | -1.04945 | 17 | 8 | Pose |
| OHD_MAC_3 [H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc(O[H])c1O[H] |
T04 native IFP available |
T04 selection_import_t04 |
0.854 | 1.000 | 0.582 | native_similarity | final_rank_score | -21.039 | -0.713638 | 16 | 6 | Pose |
| OHD_MAC_36 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc(O[H])c1O |
T01 native IFP available |
T01 selection_import_t01 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -26.2353 | -0.944621 | 17 | 6 | Pose |
| OHD_MAC_35 [H]N(/N=C/c1ccc(OC)c(OC)c1)c1ncnc2c(N([H])c3cccc(Cl)c3)ncnc12 |
T01 native IFP available |
T01 selection_import_t01 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -23.0655 | -0.828513 | 17 | 4 | Pose |
| OHD_MAC_3 [H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc(O[H])c1O[H] |
T07 native IFP available |
T07 selection_import_t07 |
0.852 | 1.000 | 0.578 | native_similarity | final_rank_score | -21.5319 | -0.914971 | 16 | 11 | Pose |
| OHD_MAC_36 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc(O[H])c1O |
T03 native IFP available |
T03 selection_import_t03 |
0.847 | 1.000 | 0.564 | native_similarity | final_rank_score | -26.9428 | -0.899025 | 19 | 4 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/Nc2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T01 native IFP available |
T01 selection_import_t01 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -19.2446 | -0.923264 | 19 | 7 | Pose |
| OHD_MAC_3 [H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc(O[H])c1O[H] |
T01 native IFP available |
T01 selection_import_t01 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -18.6058 | -0.726701 | 19 | 6 | Pose |
| OHD_MAC_32 [H]Oc1c(OC)cc(/C=[N+]([H])/N=c2/ncn([H])c3c(N([H])c4ccc(F)c(Cl)c4)[n+]([H])cnc23)cc1OC |
T08 native IFP available |
T08 selection_import_t08 |
0.844 | 1.000 | 0.553 | native_similarity | final_rank_score | -26.4394 | -0.982926 | 19 | 10 | Pose |
| OHD_MAC_3 [H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc(O[H])c1O[H] |
T02 native IFP available |
T02 selection_import_t02 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -22.9256 | -0.802117 | 20 | 6 | Pose |
| OHD_MAC_3 [H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc(O[H])c1O[H] |
T18 native IFP available |
T18 selection_import_t18 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -10.5556 | -0.627719 | 17 | 4 | Pose |
| OHD_MAC_3 [H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc(O[H])c1O[H] |
T22 native IFP available |
T22 selection_import_t22 |
0.840 | 1.000 | 0.543 | native_similarity | final_rank_score | -30.6165 | -0.82259 | 19 | 13 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4cccc(Cl)c4)[n+]([H])cnc23)cc1O[H] |
T08 native IFP available |
T08 selection_import_t08 |
0.831 | 1.000 | 0.518 | native_similarity | final_rank_score | -36.7122 | -1.46947 | 16 | 10 | Pose |
| OHD_MAC_32 [H]Oc1c(OC)cc(/C=[N+]([H])/N=c2/ncn([H])c3c(N([H])c4ccc(F)c(Cl)c4)[n+]([H])cnc23)cc1OC |
T02 native IFP available |
T02 selection_import_t02 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -26.4498 | -0.943295 | 17 | 6 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/Nc2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T07 native IFP available |
T07 selection_import_t07 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -19.4935 | -1.06167 | 12 | 10 | Pose |
| OHD_MAC_3 [H]Oc1cc(/C=[N+](\[H])Nc2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc(O[H])c1O[H] |
T14 native IFP available |
T14 selection_import_t14 |
0.829 | 1.000 | 0.510 | native_similarity | final_rank_score | -15.2066 | -0.838101 | 18 | 11 | Pose |
| OHD_MAC_36 [H]Oc1cc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4cccc(Cl)c4)c3ncn2[H])cc(O[H])c1O[H] |
T18 native IFP available |
T18 selection_import_t18 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -20.7608 | -0.808289 | 16 | 9 | Pose |
| OHD_MAC_36 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc(O[H])c1O |
T08 native IFP available |
T08 selection_import_t08 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -30.0904 | -1.1538 | 14 | 8 | Pose |
| OHD_MAC_3 [H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc(O[H])c1O[H] |
T16 native IFP available |
T16 selection_import_t16 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -18.3491 | -0.660276 | 15 | 3 | Pose |
| OHD_MAC_32 [H]Oc1c(OC)cc(/C=[N+]([H])/N=c2/ncn([H])c3c(N([H])c4ccc(F)c(Cl)c4)[n+]([H])cnc23)cc1OC |
T01 native IFP available |
T01 selection_import_t01 |
0.819 | 1.000 | 0.483 | native_similarity | final_rank_score | -25.6597 | -0.958962 | 16 | 7 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/Nc2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T09 native IFP available |
T09 selection_import_t09 |
0.817 | 1.000 | 0.476 | native_similarity | final_rank_score | -22.3953 | -1.0124 | 16 | 7 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/Nc2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T16 native IFP available |
T16 selection_import_t16 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -18.9903 | -0.91643 | 16 | 5 | Pose |
| OHD_MAC_38 [H]N(c1cccc(Cl)c1)c1ncnc2c(N/N=C/c3ccc(F)cc3)ncnc12 |
T16 native IFP available |
T16 selection_import_t16 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -21.374 | -0.842263 | 16 | 3 | Pose |
| OHD_MAC_39 [H]N(/N=C/c1ccncc1)c1ncnc2c(N([H])c3cccc(Cl)c3)ncnc12 |
T16 native IFP available |
T16 selection_import_t16 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -21.3139 | -0.86791 | 16 | 3 | Pose |
| OHD_MAC_3 [H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc(O[H])c1O[H] |
T15 native IFP available |
T15 selection_import_t15 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -17.5204 | -0.657307 | 19 | 7 | Pose |
| OHD_MAC_37 [H]N(/N=C/c1ccc(Cl)cc1)c1ncnc2c(N([H])c3cccc(Cl)c3)ncnc12 |
T15 native IFP available |
T15 selection_import_t15 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -21.8466 | -0.836902 | 15 | 3 | Pose |
| OHD_MAC_32 [H]Oc1c(OC)cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1OC |
T16 native IFP available |
T16 selection_import_t16 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -20.6592 | -0.732256 | 18 | 2 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/Nc2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T18 native IFP available |
T18 selection_import_t18 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -20.925 | -0.719578 | 16 | 7 | Pose |
| OHD_MAC_36 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc(O[H])c1O |
T14 native IFP available |
T14 selection_import_t14 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -14.9944 | -0.910504 | 15 | 8 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/Nc2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T02 native IFP available |
T02 selection_import_t02 |
0.798 | 1.000 | 0.423 | native_similarity | final_rank_score | -26.9895 | -0.931014 | 14 | 5 | Pose |
| OHD_MAC_33 [H]N(/N=C/c1cccc(F)c1)c1ncnc2c(N([H])c3cccc(Cl)c3)ncnc12 |
T01 native IFP available |
T01 selection_import_t01 |
0.796 | 1.000 | 0.416 | native_similarity | final_rank_score | -26.2108 | -0.918457 | 17 | 4 | Pose |
| OHD_MAC_3 [H]Oc1cc(/C=[N+](\[H])Nc2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc(O[H])c1O[H] |
T09 native IFP available |
T09 selection_import_t09 |
0.792 | 1.000 | 0.406 | native_similarity | final_rank_score | -12.0365 | -0.763663 | 17 | 6 | Pose |
| OHD_MAC_3 [H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc(O[H])c1O[H] |
T19 native IFP available |
T19 selection_import_t19 |
0.781 | 1.000 | 0.373 | native_similarity | final_rank_score | -30.9159 | -0.856269 | 17 | 7 | Pose |
| OHD_MAC_31 [H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4ccc(F)c(Cl)c4)[n+]([H])cnc23)cc1OC |
T17 native IFP available |
T17 selection_import_t17 |
0.769 | 1.000 | 0.339 | native_similarity | final_rank_score | -18.2217 | -0.725305 | 19 | 5 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4cccc(Cl)c4)[n+]([H])cnc23)cc1O[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.766 | 1.000 | 0.330 | native_similarity | final_rank_score | -20.7221 | -0.708542 | 11 | 5 | Pose |
| OHD_MAC_36 [H]Oc1cc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4cccc(Cl)c4)c3ncn2[H])cc(O[H])c1O[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.766 | 1.000 | 0.330 | native_similarity | final_rank_score | -21.1621 | -0.683519 | 11 | 5 | Pose |
| OHD_MAC_36 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc(O[H])c1O |
T09 native IFP available |
T09 selection_import_t09 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -20.4956 | -0.969443 | 16 | 4 | Pose |
| OHD_MAC_3 [H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc(O[H])c1O[H] |
T17 native IFP available |
T17 selection_import_t17 |
0.763 | 1.000 | 0.323 | native_similarity | final_rank_score | -28.3864 | -0.807189 | 22 | 11 | Pose |
| OHD_MAC_31 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1OC |
T18 native IFP available |
T18 selection_import_t18 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -21.1554 | -0.675533 | 13 | 7 | Pose |
| OHD_MAC_33 [H]N(/N=C/c1cccc(F)c1)c1ncnc2c(N([H])c3cccc(Cl)c3)ncnc12 |
T09 native IFP available |
T09 selection_import_t09 |
0.756 | 1.000 | 0.303 | native_similarity | final_rank_score | -22.6096 | -0.967984 | 14 | 3 | Pose |
| OHD_MAC_38 [H]N(c1cccc(Cl)c1)c1ncnc2c(N/N=C/c3ccc(F)cc3)ncnc12 |
T09 native IFP available |
T09 selection_import_t09 |
0.756 | 1.000 | 0.303 | native_similarity | final_rank_score | -20.2792 | -0.941857 | 14 | 2 | Pose |
| OHD_MAC_39 [H]N(/N=C/c1ccncc1)c1ncnc2c(N([H])c3cccc(Cl)c3)ncnc12 |
T09 native IFP available |
T09 selection_import_t09 |
0.756 | 1.000 | 0.303 | native_similarity | final_rank_score | -26.5477 | -0.994921 | 14 | 3 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/Nc2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T15 native IFP available |
T15 selection_import_t15 |
0.753 | 1.000 | 0.295 | native_similarity | final_rank_score | -21.0851 | -0.822251 | 15 | 10 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/Nc2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T19 native IFP available |
T19 selection_import_t19 |
0.745 | 1.000 | 0.272 | native_similarity | final_rank_score | -21.6753 | -1.07635 | 22 | 9 | Pose |
| OHD_MAC_31 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1OC |
T19 native IFP available |
T19 selection_import_t19 |
0.745 | 1.000 | 0.272 | native_similarity | final_rank_score | -25.4797 | -1.06308 | 22 | 9 | Pose |
| OHD_MAC_36 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc(O[H])c1O |
T16 native IFP available |
T16 selection_import_t16 |
0.729 | 1.000 | 0.225 | native_similarity | final_rank_score | -23.0145 | -0.850126 | 13 | 5 | Pose |
| OHD_MAC_37 [H]N(/N=C/c1ccc(Cl)cc1)c1ncnc2c(N([H])c3cccc(Cl)c3)ncnc12 |
T16 native IFP available |
T16 selection_import_t16 |
0.729 | 1.000 | 0.225 | native_similarity | final_rank_score | -20.2423 | -0.815089 | 13 | 2 | Pose |
| OHD_MAC_36 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc(O[H])c1O |
T19 native IFP available |
T19 selection_import_t19 |
0.724 | 1.000 | 0.213 | native_similarity | final_rank_score | -26.8228 | -1.07508 | 20 | 10 | Pose |
| OHD_MAC_33 [H]N(/N=C/c1cccc(F)c1)c1ncnc2c(N([H])c3cccc(Cl)c3)ncnc12 |
T19 native IFP available |
T19 selection_import_t19 |
0.724 | 1.000 | 0.213 | native_similarity | final_rank_score | -30.7869 | -1.14482 | 20 | 5 | Pose |