FAIRMol

Reverse docking explorer

Search one compound across many targets or scan the strongest compound-target pairs in the active database. The combined reverse-docking score uses a normalized docking-score estimator together with an interaction-fingerprint component.

DB SELECTIONExplorer results are being read from this database.
Compounds Docking experiments Protein structures
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16 compounds in matrix 68 best compound-target hits listed 21 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 T01T02T03T04T05T07T08T09T10T11T12T13T14T15T16T17T18T19T20T21T22
OHD_MAC_67
[H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)[n+]([H])cnc23)cc1O[H]
 0.960 0.852 8 0.86 0.84 0.84 0.96 0.90 0.82 0.77 0.83
OHD_MAC_63
[H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4ccc(OC(F)(F)F)cc4)[n+]([H])cnc23)cc1OC
 0.951 0.889 2 0.83 0.95
OHD_MAC_68
[H]Oc1cc(/C=[N+]([H])/N=c2\c3nc[n+]([H])c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)c3ncn2[H])cc(O[H])c1O[H]
 0.946 0.921 3 0.90 0.91 0.95
OHD_MAC_61
[H]Oc1cc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4ccc(OC(F)(F)F)cc4)c3ncn2[H])cc(O[H])c1O[H]
 0.944 0.844 8 0.83 0.86 0.86 0.76 0.94 0.90 0.80 0.80
OHD_MAC_68
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)cc(O[H])c1O[H]
 0.932 0.832 9 0.87 0.83 0.89 0.93 0.75 0.73 0.82 0.75 0.91
OHD_MAC_64
[H]N(c1ccc(OC(F)(F)F)cc1)c1ncnc2c(N([H])N([H])[H])ncnc12
 0.920 0.866 5 0.87 0.87 0.89 0.78 0.92
OHD_MAC_60
[H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4ccc(OC(F)(F)F)cc4)ncnc23)ccc1O
 0.910 0.841 6 0.84 0.85 0.80 0.91 0.77 0.87
OHD_MAC_67
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)ccc1O
 0.909 0.863 6 0.90 0.91 0.85 0.80 0.82 0.91
OHD_MAC_66
[H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)ccc1OC
 0.905 0.837 4 0.88 0.76 0.90 0.80
OHD_MAC_6
[H]Oc1c(OC)cc(/C=[N+](\[H])Nc2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc1OC
 0.905 0.853 4 0.87 0.79 0.90 0.85
OHD_MAC_61
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC(F)(F)F)cc4)ncnc23)cc(O[H])c1O[H]
 0.899 0.859 6 0.88 0.90 0.83 0.89 0.78 0.87
OHD_MAC_65
[H]Oc1ccccc1/C=N/N([H])c1ncnc2c(N([H])c3ccc(Cl)c(C(F)(F)F)c3)ncnc12
 0.854 0.831 2 0.81 0.85
OHD_MAC_63
[H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC(F)(F)F)cc4)ncnc23)cc1OC
 0.850 0.850 1 0.85
OHD_MAC_6
[H]Oc1c(OC)cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc1OC
 0.844 0.844 2 0.84 0.84
OHD_MAC_63
[H]Oc1ccc(/C=[N+](\[H])Nc2ncnc3c(N([H])c4ccc(OC(F)(F)F)cc4)ncnc23)cc1OC
 0.844 0.844 1 0.84
OHD_MAC_69
[H]N(/N=C/c1cc(OC)c(OC)c(OC)c1)c1ncnc2c(N([H])c3ccc(Cl)c(C(F)(F)F)c3)ncnc12
 0.830 0.830 1 0.83

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.
CompoundTargetExperimentCombinedScore partIFP partIFP modeMetricDock scoreInter normContactsHB
OHD_MAC_67
[H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)[n+]([H])cnc23)cc1O[H]
 T10
native IFP available
 T10
selection_import_t10
 0.960 1.000 0.887 native_similarity final_rank_score -19.9813 -0.853485 18 11 Pose
OHD_MAC_63
[H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4ccc(OC(F)(F)F)cc4)[n+]([H])cnc23)cc1OC
 T10
native IFP available
 T10
selection_import_t10
 0.951 1.000 0.860 native_similarity final_rank_score -17.7416 -0.715126 18 11 Pose
OHD_MAC_68
[H]Oc1cc(/C=[N+]([H])/N=c2\c3nc[n+]([H])c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)c3ncn2[H])cc(O[H])c1O[H]
 T20
native IFP available
 T20
selection_import_t20
 0.946 1.000 0.846 native_similarity final_rank_score -17.636 -0.557853 13 9 Pose
OHD_MAC_61
[H]Oc1cc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4ccc(OC(F)(F)F)cc4)c3ncn2[H])cc(O[H])c1O[H]
 T10
native IFP available
 T10
selection_import_t10
 0.944 1.000 0.840 native_similarity final_rank_score -19.1252 -0.738643 19 12 Pose
OHD_MAC_68
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)cc(O[H])c1O[H]
 T12
native IFP available
 T12
selection_import_t12
 0.932 1.000 0.805 native_similarity final_rank_score -19.8732 -0.875736 17 13 Pose
OHD_MAC_64
[H]N(c1ccc(OC(F)(F)F)cc1)c1ncnc2c(N([H])N([H])[H])ncnc12
 T21
native IFP available
 T21
selection_import_t21
 0.920 1.000 0.771 native_similarity final_rank_score -21.0635 -1.03688 16 11 Pose
OHD_MAC_68
[H]Oc1cc(/C=[N+]([H])/N=c2\c3nc[n+]([H])c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)c3ncn2[H])cc(O[H])c1O[H]
 T10
native IFP available
 T10
selection_import_t10
 0.913 1.000 0.751 native_similarity final_rank_score -23.4425 -0.742386 21 9 Pose
OHD_MAC_68
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)cc(O[H])c1O[H]
 T21
native IFP available
 T21
selection_import_t21
 0.911 1.000 0.747 native_similarity final_rank_score -22.2807 -0.781983 19 14 Pose
OHD_MAC_60
[H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4ccc(OC(F)(F)F)cc4)ncnc23)ccc1O
 T12
native IFP available
 T12
selection_import_t12
 0.910 1.000 0.744 native_similarity final_rank_score -22.0875 -0.891439 16 9 Pose
OHD_MAC_67
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)ccc1O
 T11
native IFP available
 T11
selection_import_t11
 0.909 1.000 0.739 native_similarity final_rank_score -16.116 -0.728948 14 8 Pose
OHD_MAC_67
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)ccc1O
 T21
native IFP available
 T21
selection_import_t21
 0.906 1.000 0.731 native_similarity final_rank_score -20.8628 -0.825457 21 12 Pose
OHD_MAC_66
[H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)ccc1OC
 T10
native IFP available
 T10
selection_import_t10
 0.905 1.000 0.728 native_similarity final_rank_score -14.2041 -0.711147 18 12 Pose
OHD_MAC_6
[H]Oc1c(OC)cc(/C=[N+](\[H])Nc2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc1OC
 T12
native IFP available
 T12
selection_import_t12
 0.905 1.000 0.727 native_similarity final_rank_score -21.3255 -0.744537 17 10 Pose
OHD_MAC_61
[H]Oc1cc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4ccc(OC(F)(F)F)cc4)c3ncn2[H])cc(O[H])c1O[H]
 T12
native IFP available
 T12
selection_import_t12
 0.904 1.000 0.727 native_similarity final_rank_score -20.1556 -0.850662 18 10 Pose
OHD_MAC_68
[H]Oc1cc(/C=[N+]([H])/N=c2\c3nc[n+]([H])c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)c3ncn2[H])cc(O[H])c1O[H]
 T08
native IFP available
 T08
selection_import_t08
 0.904 1.000 0.727 native_similarity final_rank_score -30.4064 -1.03229 20 9 Pose
OHD_MAC_61
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC(F)(F)F)cc4)ncnc23)cc(O[H])c1O[H]
 T11
native IFP available
 T11
selection_import_t11
 0.899 1.000 0.713 native_similarity final_rank_score -14.6877 -0.702287 13 9 Pose
OHD_MAC_67
[H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)[n+]([H])cnc23)cc1O[H]
 T12
native IFP available
 T12
selection_import_t12
 0.896 1.000 0.704 native_similarity final_rank_score -25.3382 -1.06742 16 10 Pose
OHD_MAC_67
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)ccc1O
 T09
native IFP available
 T09
selection_import_t09
 0.895 1.000 0.700 native_similarity final_rank_score -26.0521 -0.879413 18 3 Pose
OHD_MAC_64
[H]N(c1ccc(OC(F)(F)F)cc1)c1ncnc2c(N([H])N([H])[H])ncnc12
 T08
native IFP available
 T08
selection_import_t08
 0.891 1.000 0.688 native_similarity final_rank_score -30.8498 -1.38465 16 13 Pose
OHD_MAC_68
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)cc(O[H])c1O[H]
 T09
native IFP available
 T09
selection_import_t09
 0.889 1.000 0.683 native_similarity final_rank_score -16.7453 -0.774291 19 4 Pose
OHD_MAC_61
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC(F)(F)F)cc4)ncnc23)cc(O[H])c1O[H]
 T17
native IFP available
 T17
selection_import_t17
 0.889 1.000 0.682 native_similarity final_rank_score -11.396 -0.688052 20 8 Pose
OHD_MAC_61
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC(F)(F)F)cc4)ncnc23)cc(O[H])c1O[H]
 T03
native IFP available
 T03
selection_import_t03
 0.885 1.000 0.671 native_similarity final_rank_score -18.0267 -0.78869 20 8 Pose
OHD_MAC_66
[H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)ccc1OC
 T02
native IFP available
 T02
selection_import_t02
 0.877 1.000 0.648 native_similarity final_rank_score -14.7222 -0.767565 22 4 Pose
OHD_MAC_60
[H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4ccc(OC(F)(F)F)cc4)ncnc23)ccc1O
 T21
native IFP available
 T21
selection_import_t21
 0.875 1.000 0.643 native_similarity final_rank_score -18.9584 -0.798435 19 8 Pose
OHD_MAC_61
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC(F)(F)F)cc4)ncnc23)cc(O[H])c1O[H]
 T21
native IFP available
 T21
selection_import_t21
 0.873 1.000 0.636 native_similarity final_rank_score -26.0731 -0.920885 18 14 Pose
OHD_MAC_64
[H]N(c1ccc(OC(F)(F)F)cc1)c1ncnc2c(N([H])N([H])[H])ncnc12
 T07
native IFP available
 T07
selection_import_t07
 0.871 1.000 0.631 native_similarity final_rank_score -27.6637 -1.32198 17 11 Pose
OHD_MAC_68
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)cc(O[H])c1O[H]
 T01
native IFP available
 T01
selection_import_t01
 0.871 1.000 0.630 native_similarity final_rank_score -22.4146 -0.841884 20 7 Pose
OHD_MAC_64
[H]N(c1ccc(OC(F)(F)F)cc1)c1ncnc2c(N([H])N([H])[H])ncnc12
 T04
native IFP available
 T04
selection_import_t04
 0.868 1.000 0.622 native_similarity final_rank_score -15.6898 -1.02748 12 4 Pose
OHD_MAC_6
[H]Oc1c(OC)cc(/C=[N+](\[H])Nc2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc1OC
 T08
native IFP available
 T08
selection_import_t08
 0.867 1.000 0.621 native_similarity final_rank_score -31.7719 -0.938281 15 6 Pose
OHD_MAC_61
[H]Oc1cc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4ccc(OC(F)(F)F)cc4)c3ncn2[H])cc(O[H])c1O[H]
 T05
native IFP available
 T05
selection_import_t05
 0.862 1.000 0.606 native_similarity final_rank_score -24.6335 -1.02112 20 11 Pose
OHD_MAC_67
[H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)[n+]([H])cnc23)cc1O[H]
 T01
native IFP available
 T01
selection_import_t01
 0.859 1.000 0.599 native_similarity final_rank_score -21.5131 -0.83621 19 4 Pose
OHD_MAC_61
[H]Oc1cc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4ccc(OC(F)(F)F)cc4)c3ncn2[H])cc(O[H])c1O[H]
 T08
native IFP available
 T08
selection_import_t08
 0.858 1.000 0.593 native_similarity final_rank_score -22.5304 -1.02712 19 7 Pose
OHD_MAC_65
[H]Oc1ccccc1/C=N/N([H])c1ncnc2c(N([H])c3ccc(Cl)c(C(F)(F)F)c3)ncnc12
 T08
native IFP available
 T08
selection_import_t08
 0.854 1.000 0.582 native_similarity final_rank_score -27.7414 -1.00675 16 7 Pose
OHD_MAC_60
[H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4ccc(OC(F)(F)F)cc4)ncnc23)ccc1O
 T08
native IFP available
 T08
selection_import_t08
 0.854 1.000 0.582 native_similarity final_rank_score -25.7285 -0.972896 16 8 Pose
OHD_MAC_67
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)ccc1O
 T13
native IFP available
 T13
selection_import_t13
 0.853 1.000 0.580 native_similarity final_rank_score -23.1449 -0.940274 24 11 Pose
OHD_MAC_63
[H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC(F)(F)F)cc4)ncnc23)cc1OC
 T13
native IFP available
 T13
selection_import_t13
 0.850 1.000 0.572 native_similarity final_rank_score -24.116 -0.880116 25 11 Pose
OHD_MAC_6
[H]Oc1c(OC)cc(/C=[N+](\[H])Nc2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc1OC
 T17
native IFP available
 T17
selection_import_t17
 0.848 1.000 0.566 native_similarity final_rank_score -18.7727 -0.597075 22 6 Pose
OHD_MAC_6
[H]Oc1c(OC)cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc1OC
 T01
native IFP available
 T01
selection_import_t01
 0.844 1.000 0.555 native_similarity final_rank_score -20.9006 -0.692625 19 4 Pose
OHD_MAC_63
[H]Oc1ccc(/C=[N+](\[H])Nc2ncnc3c(N([H])c4ccc(OC(F)(F)F)cc4)ncnc23)cc1OC
 T01
native IFP available
 T01
selection_import_t01
 0.844 1.000 0.555 native_similarity final_rank_score -15.6817 -0.809156 19 9 Pose
OHD_MAC_6
[H]Oc1c(OC)cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc1OC
 T02
native IFP available
 T02
selection_import_t02
 0.844 1.000 0.555 native_similarity final_rank_score -22.9074 -0.824862 19 6 Pose
OHD_MAC_67
[H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)[n+]([H])cnc23)cc1O[H]
 T08
native IFP available
 T08
selection_import_t08
 0.841 1.000 0.546 native_similarity final_rank_score -34.4628 -1.19748 18 10 Pose
OHD_MAC_60
[H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4ccc(OC(F)(F)F)cc4)ncnc23)ccc1O
 T05
native IFP available
 T05
selection_import_t05
 0.838 1.000 0.537 native_similarity final_rank_score -20.288 -0.856986 17 10 Pose
OHD_MAC_67
[H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)[n+]([H])cnc23)cc1O[H]
 T07
native IFP available
 T07
selection_import_t07
 0.837 1.000 0.536 native_similarity final_rank_score -24.1392 -0.915236 17 6 Pose
OHD_MAC_68
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)cc(O[H])c1O[H]
 T02
native IFP available
 T02
selection_import_t02
 0.834 1.000 0.524 native_similarity final_rank_score -17.8711 -0.825357 18 8 Pose
OHD_MAC_67
[H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)[n+]([H])cnc23)cc1O[H]
 T22
native IFP available
 T22
selection_import_t22
 0.832 1.000 0.521 native_similarity final_rank_score -27.655 -0.923897 15 9 Pose
OHD_MAC_61
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC(F)(F)F)cc4)ncnc23)cc(O[H])c1O[H]
 T14
native IFP available
 T14
selection_import_t14
 0.831 1.000 0.517 native_similarity final_rank_score -23.366 -0.654564 17 8 Pose
OHD_MAC_61
[H]Oc1cc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4ccc(OC(F)(F)F)cc4)c3ncn2[H])cc(O[H])c1O[H]
 T01
native IFP available
 T01
selection_import_t01
 0.830 1.000 0.515 native_similarity final_rank_score -21.1023 -0.852423 15 6 Pose
OHD_MAC_69
[H]N(/N=C/c1cc(OC)c(OC)c(OC)c1)c1ncnc2c(N([H])c3ccc(Cl)c(C(F)(F)F)c3)ncnc12
 T02
native IFP available
 T02
selection_import_t02
 0.830 1.000 0.514 native_similarity final_rank_score -23.491 -0.702005 19 6 Pose
OHD_MAC_63
[H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4ccc(OC(F)(F)F)cc4)[n+]([H])cnc23)cc1OC
 T08
native IFP available
 T08
selection_import_t08
 0.827 1.000 0.506 native_similarity final_rank_score -26.3755 -1.09714 18 9 Pose
OHD_MAC_68
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)cc(O[H])c1O[H]
 T18
native IFP available
 T18
selection_import_t18
 0.820 1.000 0.485 native_similarity final_rank_score -20.9447 -0.692916 17 7 Pose
OHD_MAC_67
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)ccc1O
 T18
native IFP available
 T18
selection_import_t18
 0.820 1.000 0.485 native_similarity final_rank_score -21.5369 -0.694431 17 4 Pose
OHD_MAC_67
[H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)[n+]([H])cnc23)cc1O[H]
 T16
native IFP available
 T16
selection_import_t16
 0.815 1.000 0.472 native_similarity final_rank_score -19.964 -0.738459 16 2 Pose
OHD_MAC_65
[H]Oc1ccccc1/C=N/N([H])c1ncnc2c(N([H])c3ccc(Cl)c(C(F)(F)F)c3)ncnc12
 T01
native IFP available
 T01
selection_import_t01
 0.809 1.000 0.453 native_similarity final_rank_score -22.3189 -0.798397 15 8 Pose
OHD_MAC_60
[H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4ccc(OC(F)(F)F)cc4)ncnc23)ccc1O
 T09
native IFP available
 T09
selection_import_t09
 0.802 1.000 0.433 native_similarity final_rank_score -21.9802 -0.935919 15 6 Pose
OHD_MAC_66
[H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)ccc1OC
 T15
native IFP available
 T15
selection_import_t15
 0.801 1.000 0.431 native_similarity final_rank_score -18.4486 -0.689256 17 4 Pose
OHD_MAC_61
[H]Oc1cc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4ccc(OC(F)(F)F)cc4)c3ncn2[H])cc(O[H])c1O[H]
 T16
native IFP available
 T16
selection_import_t16
 0.799 1.000 0.425 native_similarity final_rank_score -14.205 -0.700167 15 3 Pose
OHD_MAC_61
[H]Oc1cc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4ccc(OC(F)(F)F)cc4)c3ncn2[H])cc(O[H])c1O[H]
 T15
native IFP available
 T15
selection_import_t15
 0.797 1.000 0.421 native_similarity final_rank_score -16.0435 -0.685287 18 8 Pose
OHD_MAC_67
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)ccc1O
 T15
native IFP available
 T15
selection_import_t15
 0.797 1.000 0.421 native_similarity final_rank_score -9.36554 -0.802467 18 4 Pose
OHD_MAC_6
[H]Oc1c(OC)cc(/C=[N+](\[H])Nc2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc1OC
 T09
native IFP available
 T09
selection_import_t09
 0.790 1.000 0.400 native_similarity final_rank_score -17.8798 -0.671642 21 3 Pose
OHD_MAC_64
[H]N(c1ccc(OC(F)(F)F)cc1)c1ncnc2c(N([H])N([H])[H])ncnc12
 T14
native IFP available
 T14
selection_import_t14
 0.783 1.000 0.380 native_similarity final_rank_score -21.6251 -0.974585 13 9 Pose
OHD_MAC_61
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC(F)(F)F)cc4)ncnc23)cc(O[H])c1O[H]
 T18
native IFP available
 T18
selection_import_t18
 0.777 1.000 0.362 native_similarity final_rank_score -2.74681 -0.60447 13 7 Pose
OHD_MAC_67
[H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)[n+]([H])cnc23)cc1O[H]
 T17
native IFP available
 T17
selection_import_t17
 0.771 1.000 0.345 native_similarity final_rank_score -18.0096 -0.685336 18 10 Pose
OHD_MAC_60
[H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4ccc(OC(F)(F)F)cc4)ncnc23)ccc1O
 T17
native IFP available
 T17
selection_import_t17
 0.767 1.000 0.333 native_similarity final_rank_score -20.287 -0.735467 20 10 Pose
OHD_MAC_66
[H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)ccc1OC
 T09
native IFP available
 T09
selection_import_t09
 0.764 1.000 0.326 native_similarity final_rank_score -14.7026 -0.742341 16 4 Pose
OHD_MAC_61
[H]Oc1cc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4ccc(OC(F)(F)F)cc4)c3ncn2[H])cc(O[H])c1O[H]
 T09
native IFP available
 T09
selection_import_t09
 0.756 1.000 0.303 native_similarity final_rank_score -21.2201 -0.769525 14 8 Pose
OHD_MAC_68
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)cc(O[H])c1O[H]
 T19
native IFP available
 T19
selection_import_t19
 0.752 1.000 0.291 native_similarity final_rank_score -22.3139 -0.925959 24 12 Pose
OHD_MAC_68
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)cc(O[H])c1O[H]
 T15
native IFP available
 T15
selection_import_t15
 0.746 1.000 0.274 native_similarity final_rank_score -19.5716 -0.736534 19 5 Pose
OHD_MAC_68
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)cc(O[H])c1O[H]
 T16
native IFP available
 T16
selection_import_t16
 0.731 1.000 0.230 native_similarity final_rank_score -19.8123 -0.697837 12 6 Pose