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 fairmolExplorer results are being read from this database.
Compounds Docking experiments Protein structures
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40 compounds in matrix 120 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 T01T02T03T04T05T06T07T08T09T10T11T12T13T14T15T16T17T18T19T20T21
OHD_Leishmania_372
[H]N(C1=NC(=O)/C(=C/c2cccc3c2CN=C3)S1)c1cnc2ccccc2c1
 0.939 0.863 2 0.79 0.94
OHD_Leishmania_370
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O)c(-c4c(O[H])cc5c(c4O[H])C(=O)C[C@H](c4ccc(O[H])cc4)O5)c3o2)cc1
 0.930 0.829 14 0.83 0.84 0.81 0.87 0.83 0.82 0.86 0.80 0.76 0.78 0.80 0.77 0.93 0.90
OHD_Leishmania_356
[H]O[C@@H](COc1cc(=O)oc2ccccc12)CN1C(=O)/C(=N\N([H])C(=O)c2ccncc2)c2ccccc21
 0.922 0.878 2 0.83 0.92
OHD_Leishmania_335
[H]Oc1cccc(C(=O)N2CCN(c3cnccn3)CC2)c1O[H]
 0.918 0.861 6 0.80 0.86 0.91 0.88 0.79 0.92
OHD_Leishmania_380
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1
 0.917 0.846 18 0.89 0.88 0.92 0.86 0.82 0.81 0.83 0.85 0.85 0.88 0.85 0.85 0.78 0.83 0.80 0.75 0.89 0.90
OHD_Leishmania_356
[H]O[C@H](COc1cc(=O)oc2ccccc12)CN1C(=O)/C(=N\N([H])C(=O)c2ccncc2)c2ccccc21
 0.916 0.869 5 0.86 0.86 0.82 0.92 0.90
OHD_Leishmania_376
[H]N([H])c1nc(N([H])[H])[n+]([H])c2nc(N(C)[C@H](C)c3ccc4c(c3)CCCC4)ncc12
 0.913 0.841 9 0.88 0.90 0.91 0.79 0.87 0.78 0.77 0.78 0.87
OHD_MAC_7
[H]N(c1cccc(OCc2ccncc2)c1)c1ncnc2c(N([H])N([H])[H])ncnc12
 0.910 0.859 6 0.86 0.90 0.88 0.91 0.79 0.81
OHD_Leishmania_346
[H]N(/N=C1/C(=O)N([H])c2ccc(Br)cc21)c1ccnc2cc(Cl)ccc12
 0.908 0.830 6 0.75 0.81 0.87 0.85 0.78 0.91
OHD_Leishmania_377
[H]N1CCN(c2ccc(N([H])C(=O)c3ccn4ncc(-c5cccc(Cl)c5)c4n3)cc2)CC1
 0.908 0.908 1 0.91
OHD_Leishmania_350
[H]N1CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])Cc2cccc(n2)C1
 0.900 0.847 5 0.90 0.90 0.84 0.80 0.80
OHD_Leishmania_366
[H]N([H])c1ncc(Cc2cc(OC)c(OC(=O)CN([H])[C@H](CCC(=O)O)C(=O)O)c(OC)c2)c(N([H])[H])n1
 0.893 0.893 1 0.89
OHD_Leishmania_313
[H]OCCCC(/C=C(\O)c1ccc2c(c1)Cc1ccccc1-2)=N\CC/N=C(/C=C(/O)c1ccc2c(c1)Cc1ccccc1-2)CCCO[H]
 0.886 0.886 1 0.89
OHD_Leishmania_374
[H]OC[C@H]1O[C@@H](c2cn([H])c3c(=O)n([H])cnc23)[C@H](O[H])[C@@H]1O[H]
 0.882 0.846 4 0.79 0.85 0.86 0.88
OHD_Leishmania_324
[H]n1c(/C=N/c2sc3c(c2C#N)CCCCCC3)cc2cc(Br)ccc21
 0.880 0.880 1 0.88
OHD_Leishmania_354
[H]N(C(c1ccccn1)=[N+]([H])[H])c1ccc(OCn2ccnc2)cc1OC(C)C
 0.879 0.879 1 0.88
OHD_Leishmania_350
[H][N+]1([H])CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])Cc2cccc(n2)C[N+]([H])([H])CCC[N+]([H])([H])CCC1
 0.875 0.832 4 0.88 0.79 0.84 0.82
OHD_Leishmania_376
[H]N([H])c1nc(N([H])[H])c2cnc(N(C)[C@H](C)c3ccc4c(c3)CCCC4)nc2n1
 0.874 0.874 1 0.87
OHD_Leishmania_382
[H]Oc1c(OC)cc2c(c1C/C=C/c1ccccc1)CC[C@](C1=CC(=O)C(OC)=CC1=O)(c1ccccc1)O2
 0.874 0.874 1 0.87
OHD_Leishmania_352
[H]N(CCCCCCCCCCCCN([H])c1cc[n+]([H])c2cc(Cl)ccc12)c1cc[n+]([H])c2cc(Cl)ccc12
 0.872 0.872 1 0.87
OHD_Leishmania_339
[H]O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@](C)(C[N+]([H])([H])Cc5cn(C/C=C(/C)CCC=C(C)C)nn5)O[H])[C@@]4(C)CC[C@@H]32)C1
 0.871 0.871 1 0.87
OHD_Leishmania_3
[H]N([H])c1ccc(N([H])CC[C@@H]2CCC[N@@+]3([H])CCCC[C@H]23)c2c(=O)c3ccccc3sc12
 0.862 0.831 8 0.85 0.86 0.86 0.80 0.85 0.85 0.79 0.79
OHD_Leishmania_366
[H]N([H])c1nc(N([H])[H])[n+]([H])cc1Cc1cc(OC)c(OC(=O)CN([H])[C@@H](CCC(=O)O)C(=O)O)c(OC)c1
 0.855 0.855 1 0.85
OHD_Leishmania_377
[H]N(C(=O)c1ccn2ncc(-c3cccc(Cl)c3)c2n1)c1ccc(N2CC[N+]([H])([H])CC2)cc1
 0.848 0.799 2 0.75 0.85
OHD_Leishmania_347
[H]N1CC(=O)N(c2ccccc2)[C@]2(C[C@H](c3ccccc3)[N@+]([H])(Cc3ccccc3)[C@@H](c3ccccc3)C2)C1=O
 0.846 0.846 1 0.85
OHD_Leishmania_329
[H]O[C@H]1C=CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)[C@H]5CC(C)=C(CO[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)C(=O)O5)CC[C@@H]4[C@@H]3C[C@H]3O[C@]132
 0.845 0.845 1 0.84
OHD_Leishmania_372
[H]N(C1=NC(=O)/C(=C/c2cccc3c2C[N+]([H])=C3)S1)c1cnc2ccccc2c1
 0.839 0.791 3 0.76 0.78 0.84
OHD_Leishmania_309
[H][N+]1(C)CCN(c2ccc(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(c3ccc(N4CCN(C)CC4)cc3)C5=O)cc2)CC1
 0.835 0.835 1 0.83
OHD_Leishmania_339
[H]O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@](C)(CN([H])Cc5cn(C/C=C(\C)CCC=C(C)C)nn5)O[H])[C@@]4(C)CC[C@@H]32)C1
 0.831 0.831 1 0.83
OHD_Leishmania_319
[H]N(Cc1cccc(N([H])C(=O)c2ccc([N+](=O)O)s2)c1)c1ccc(OC)cc1
 0.809 0.809 1 0.81
OHD_Leishmania_373
[H]Oc1cccc(O)c1C(=O)N([H])CCc1ccccc1
 0.808 0.799 2 0.81 0.79
OHD_Leishmania_333
[H]N(C(=O)COc1ccc(-c2nc3ccccc3c(=O)n2C)cc1)c1ccccn1
 0.805 0.805 1 0.81
OHD_Leishmania_347
[H]N1CC(=O)N(c2ccccc2)[C@]2(C[C@@H](c3ccccc3)[N@+]([H])(Cc3ccccc3)[C@H](c3ccccc3)C2)C1=O
 0.793 0.793 1 0.79
OHD_Leishmania_313
[H]OCCC/C(=C/C(=O)c1ccc2c(c1)Cc1ccccc1-2)N([H])CC/N=C(/C=C(/O)c1ccc2c(c1)Cc1ccccc1-2)CCCO[H]
 0.785 0.785 1 0.79
OHD_Leishmania_351
[H]n1nc2cc1C[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])C2
 0.782 0.782 1 0.78
OHD_Leishmania_371
[H]Oc1c(-c2ccccc2)oc2c(CC=C(C)C)c3c(c(O[H])c2c1=O)C=CC(C)(C)O3
 0.774 0.774 1 0.77
OHD_Leishmania_393
[H]O/N=C/[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@H]3[C@@]4(C)CC/C(=N\O[H])C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
 0.758 0.758 1 0.76
OHD_Leishmania_350
[H]N1CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])CCCN([H])Cc2cccc(n2)C1
 0.743 0.743 1 0.74
OHD_Leishmania_31
[H]N(Cc1ccccc1)/C(N([H])c1ccc(C(C)(C)C)cc1)=[N+](\[H])C(=O)c1ccccc1
 0.732 0.732 1 0.73
OHD_Leishmania_341
[H]N(/N=C/c1coc2ccc(C)cc2c1=O)c1ccccc1Br
 0.726 0.726 1 0.73

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_Leishmania_372
[H]N(C1=NC(=O)/C(=C/c2cccc3c2CN=C3)S1)c1cnc2ccccc2c1
 T12
native IFP available
 T12
selection_import_t12
 0.939 1.000 0.826 native_similarity final_rank_score -27.5791 -1.04479 18 10 Pose
OHD_Leishmania_370
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O)c(-c4c(O[H])cc5c(c4O[H])C(=O)C[C@H](c4ccc(O[H])cc4)O5)c3o2)cc1
 T20
native IFP available
 T20
selection_import_t20
 0.930 1.000 0.800 native_similarity final_rank_score -22.9581 -0.580358 16 10 Pose
OHD_Leishmania_356
[H]O[C@@H](COc1cc(=O)oc2ccccc12)CN1C(=O)/C(=N\N([H])C(=O)c2ccncc2)c2ccccc21
 T20
native IFP available
 T20
selection_import_t20
 0.922 1.000 0.778 native_similarity final_rank_score -10.5927 -0.562159 12 7 Pose
OHD_Leishmania_335
[H]Oc1cccc(C(=O)N2CCN(c3cnccn3)CC2)c1O[H]
 T21
native IFP available
 T21
selection_import_t21
 0.918 1.000 0.765 native_similarity final_rank_score -27.306 -1.15859 15 10 Pose
OHD_Leishmania_380
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1
 T03
native IFP available
 T03
selection_import_t03
 0.917 1.000 0.763 native_similarity final_rank_score -29.5742 -0.794213 21 8 Pose
OHD_Leishmania_356
[H]O[C@H](COc1cc(=O)oc2ccccc12)CN1C(=O)/C(=N\N([H])C(=O)c2ccncc2)c2ccccc21
 T17
native IFP available
 T17
selection_import_t17
 0.916 1.000 0.761 native_similarity final_rank_score -17.5086 -0.618121 17 4 Pose
OHD_Leishmania_335
[H]Oc1cccc(C(=O)N2CCN(c3cnccn3)CC2)c1O[H]
 T12
native IFP available
 T12
selection_import_t12
 0.914 1.000 0.755 native_similarity final_rank_score -25.3679 -1.29213 17 11 Pose
OHD_Leishmania_376
[H]N([H])c1nc(N([H])[H])[n+]([H])c2nc(N(C)[C@H](C)c3ccc4c(c3)CCCC4)ncc12
 T08
native IFP available
 T08
selection_import_t08
 0.913 1.000 0.753 native_similarity final_rank_score -33.8634 -1.3032 17 6 Pose
OHD_MAC_7
[H]N(c1cccc(OCc2ccncc2)c1)c1ncnc2c(N([H])N([H])[H])ncnc12
 T12
native IFP available
 T12
selection_import_t12
 0.910 1.000 0.744 native_similarity final_rank_score -22.5996 -1.0181 16 8 Pose
OHD_Leishmania_346
[H]N(/N=C1/C(=O)N([H])c2ccc(Br)cc21)c1ccnc2cc(Cl)ccc12
 T21
native IFP available
 T21
selection_import_t21
 0.908 1.000 0.738 native_similarity final_rank_score -24.5001 -1.07097 18 5 Pose
OHD_Leishmania_377
[H]N1CCN(c2ccc(N([H])C(=O)c3ccn4ncc(-c5cccc(Cl)c5)c4n3)cc2)CC1
 T12
native IFP available
 T12
selection_import_t12
 0.908 1.000 0.737 native_similarity final_rank_score -23.311 -0.883716 17 11 Pose
OHD_MAC_7
[H]N(c1cccc(OCc2ccncc2)c1)c1ncnc2c(N([H])N([H])[H])ncnc12
 T06
native IFP available
 T06
selection_import_t06
 0.904 1.000 0.727 native_similarity final_rank_score -22.6379 -0.966783 18 4 Pose
OHD_Leishmania_370
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O)c(-c4c(O[H])cc5c(c4O[H])C(=O)C[C@H](c4ccc(O[H])cc4)O5)c3o2)cc1
 T21
native IFP available
 T21
selection_import_t21
 0.902 1.000 0.719 native_similarity final_rank_score -28.6314 -0.672093 17 10 Pose
OHD_Leishmania_376
[H]N([H])c1nc(N([H])[H])[n+]([H])c2nc(N(C)[C@H](C)c3ccc4c(c3)CCCC4)ncc12
 T05
native IFP available
 T05
selection_import_t05
 0.900 1.000 0.715 native_similarity final_rank_score -28.8385 -1.14676 19 7 Pose
OHD_Leishmania_350
[H]N1CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])Cc2cccc(n2)C1
 T01
native IFP available
 T01
selection_import_t01
 0.900 1.000 0.715 native_similarity final_rank_score -29.4509 -1.01555 21 7 Pose
OHD_Leishmania_350
[H]N1CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])Cc2cccc(n2)C1
 T02
native IFP available
 T02
selection_import_t02
 0.900 1.000 0.715 native_similarity final_rank_score -29.5932 -1.02046 21 7 Pose
OHD_Leishmania_380
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1
 T21
native IFP available
 T21
selection_import_t21
 0.897 1.000 0.706 native_similarity final_rank_score -29.8084 -0.771959 17 10 Pose
OHD_Leishmania_356
[H]O[C@H](COc1cc(=O)oc2ccccc12)CN1C(=O)/C(=N\N([H])C(=O)c2ccncc2)c2ccccc21
 T21
native IFP available
 T21
selection_import_t21
 0.897 1.000 0.705 native_similarity final_rank_score -21.8866 -0.762846 18 13 Pose
OHD_Leishmania_366
[H]N([H])c1ncc(Cc2cc(OC)c(OC(=O)CN([H])[C@H](CCC(=O)O)C(=O)O)c(OC)c2)c(N([H])[H])n1
 T06
native IFP available
 T06
selection_import_t06
 0.893 1.000 0.695 native_similarity final_rank_score -18.4096 -0.747595 22 9 Pose
OHD_Leishmania_380
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1
 T20
native IFP available
 T20
selection_import_t20
 0.890 1.000 0.685 native_similarity final_rank_score -21.4762 -0.575435 13 7 Pose
OHD_Leishmania_380
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1
 T01
native IFP available
 T01
selection_import_t01
 0.887 1.000 0.677 native_similarity final_rank_score -32.0325 -0.797581 21 7 Pose
OHD_Leishmania_313
[H]OCCCC(/C=C(\O)c1ccc2c(c1)Cc1ccccc1-2)=N\CC/N=C(/C=C(/O)c1ccc2c(c1)Cc1ccccc1-2)CCCO[H]
 T03
native IFP available
 T03
selection_import_t03
 0.886 1.000 0.675 native_similarity final_rank_score -36.1292 -0.617299 22 3 Pose
OHD_MAC_7
[H]N(c1cccc(OCc2ccncc2)c1)c1ncnc2c(N([H])N([H])[H])ncnc12
 T07
native IFP available
 T07
selection_import_t07
 0.883 1.000 0.667 native_similarity final_rank_score -34.7747 -1.59413 20 10 Pose
OHD_Leishmania_335
[H]Oc1cccc(C(=O)N2CCN(c3cnccn3)CC2)c1O[H]
 T13
native IFP available
 T13
selection_import_t13
 0.883 1.000 0.665 native_similarity final_rank_score -30.535 -1.27654 17 6 Pose
OHD_Leishmania_380
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1
 T02
native IFP available
 T02
selection_import_t02
 0.883 1.000 0.665 native_similarity final_rank_score -25.1786 -0.79296 20 11 Pose
OHD_Leishmania_374
[H]OC[C@H]1O[C@@H](c2cn([H])c3c(=O)n([H])cnc23)[C@H](O[H])[C@@H]1O[H]
 T21
native IFP available
 T21
selection_import_t21
 0.882 1.000 0.664 native_similarity final_rank_score -25.8471 -1.44424 17 14 Pose
OHD_Leishmania_324
[H]n1c(/C=N/c2sc3c(c2C#N)CCCCCC3)cc2cc(Br)ccc21
 T11
native IFP available
 T11
selection_import_t11
 0.880 1.000 0.658 native_similarity final_rank_score -23.7613 -0.956726 15 2 Pose
OHD_Leishmania_354
[H]N(C(c1ccccn1)=[N+]([H])[H])c1ccc(OCn2ccnc2)cc1OC(C)C
 T08
native IFP available
 T08
selection_import_t08
 0.879 1.000 0.656 native_similarity final_rank_score -27.7261 -1.24285 17 9 Pose
OHD_Leishmania_376
[H]N([H])c1nc(N([H])[H])[n+]([H])c2nc(N(C)[C@H](C)c3ccc4c(c3)CCCC4)ncc12
 T03
native IFP available
 T03
selection_import_t03
 0.878 1.000 0.652 native_similarity final_rank_score -30.1724 -1.09051 17 6 Pose
OHD_Leishmania_380
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1
 T13
native IFP available
 T13
selection_import_t13
 0.878 1.000 0.650 native_similarity final_rank_score -30.0821 -0.818637 18 11 Pose
OHD_Leishmania_350
[H][N+]1([H])CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])Cc2cccc(n2)C[N+]([H])([H])CCC[N+]([H])([H])CCC1
 T11
native IFP available
 T11
selection_import_t11
 0.875 1.000 0.643 native_similarity final_rank_score -26.3136 -0.907364 16 3 Pose
OHD_Leishmania_376
[H]N([H])c1nc(N([H])[H])[n+]([H])c2nc(N(C)[C@H](C)c3ccc4c(c3)CCCC4)ncc12
 T10
native IFP available
 T10
selection_import_t10
 0.875 1.000 0.643 native_similarity final_rank_score -21.0159 -0.920544 15 12 Pose
OHD_Leishmania_346
[H]N(/N=C1/C(=O)N([H])c2ccc(Br)cc21)c1ccnc2cc(Cl)ccc12
 T07
native IFP available
 T07
selection_import_t07
 0.875 1.000 0.643 native_similarity final_rank_score -28.8045 -1.29256 17 8 Pose
OHD_Leishmania_376
[H]N([H])c1nc(N([H])[H])[n+]([H])c2nc(N(C)[C@H](C)c3ccc4c(c3)CCCC4)ncc12
 T20
native IFP available
 T20
selection_import_t20
 0.874 1.000 0.641 native_similarity final_rank_score -21.6887 -0.806911 10 5 Pose
OHD_Leishmania_376
[H]N([H])c1nc(N([H])[H])c2cnc(N(C)[C@H](C)c3ccc4c(c3)CCCC4)nc2n1
 T07
native IFP available
 T07
selection_import_t07
 0.874 1.000 0.641 native_similarity final_rank_score -32.028 -1.21674 15 7 Pose
OHD_Leishmania_382
[H]Oc1c(OC)cc2c(c1C/C=C/c1ccccc1)CC[C@](C1=CC(=O)C(OC)=CC1=O)(c1ccccc1)O2
 T03
native IFP available
 T03
selection_import_t03
 0.874 1.000 0.639 native_similarity final_rank_score -24.7367 -0.742994 18 4 Pose
OHD_Leishmania_352
[H]N(CCCCCCCCCCCCN([H])c1cc[n+]([H])c2cc(Cl)ccc12)c1cc[n+]([H])c2cc(Cl)ccc12
 T02
native IFP available
 T02
selection_import_t02
 0.872 1.000 0.635 native_similarity final_rank_score -12.1707 -0.709736 21 4 Pose
OHD_Leishmania_339
[H]O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@](C)(C[N+]([H])([H])Cc5cn(C/C=C(/C)CCC=C(C)C)nn5)O[H])[C@@]4(C)CC[C@@H]32)C1
 T11
native IFP available
 T11
selection_import_t11
 0.871 1.000 0.630 native_similarity final_rank_score -18.2883 -0.611527 21 5 Pose
OHD_Leishmania_370
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O)c(-c4c(O[H])cc5c(c4O[H])C(=O)C[C@H](c4ccc(O[H])cc4)O5)c3o2)cc1
 T05
native IFP available
 T05
selection_import_t05
 0.869 1.000 0.624 native_similarity final_rank_score -25.5734 -0.703529 14 10 Pose
OHD_Leishmania_335
[H]Oc1cccc(C(=O)N2CCN(c3cnccn3)CC2)c1O[H]
 T07
native IFP available
 T07
selection_import_t07
 0.863 1.000 0.608 native_similarity final_rank_score -35.3418 -1.49243 16 8 Pose
OHD_Leishmania_3
[H]N([H])c1ccc(N([H])CC[C@@H]2CCC[N@@+]3([H])CCCC[C@H]23)c2c(=O)c3ccccc3sc12
 T03
native IFP available
 T03
selection_import_t03
 0.862 1.000 0.605 native_similarity final_rank_score -28.4082 -0.975299 17 1 Pose
OHD_MAC_7
[H]N(c1cccc(OCc2ccncc2)c1)c1ncnc2c(N([H])N([H])[H])ncnc12
 T05
native IFP available
 T05
selection_import_t05
 0.860 1.000 0.600 native_similarity final_rank_score -24.183 -1.07531 16 8 Pose
OHD_Leishmania_3
[H]N([H])c1ccc(N([H])CC[C@@H]2CCC[N@@+]3([H])CCCC[C@H]23)c2c(=O)c3ccccc3sc12
 T02
native IFP available
 T02
selection_import_t02
 0.860 1.000 0.600 native_similarity final_rank_score -27.9713 -0.938475 18 2 Pose
OHD_Leishmania_380
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1
 T05
native IFP available
 T05
selection_import_t05
 0.859 1.000 0.596 native_similarity final_rank_score -24.3367 -0.720039 16 8 Pose
OHD_Leishmania_374
[H]OC[C@H]1O[C@@H](c2cn([H])c3c(=O)n([H])cnc23)[C@H](O[H])[C@@H]1O[H]
 T12
native IFP available
 T12
selection_import_t12
 0.858 1.000 0.594 native_similarity final_rank_score -27.3252 -1.54229 17 13 Pose
OHD_Leishmania_370
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O)c(-c4c(O[H])cc5c(c4O[H])C(=O)C[C@H](c4ccc(O[H])cc4)O5)c3o2)cc1
 T13
native IFP available
 T13
selection_import_t13
 0.856 1.000 0.590 native_similarity final_rank_score -24.6488 -0.702536 24 9 Pose
OHD_Leishmania_356
[H]O[C@H](COc1cc(=O)oc2ccccc12)CN1C(=O)/C(=N\N([H])C(=O)c2ccncc2)c2ccccc21
 T01
native IFP available
 T01
selection_import_t01
 0.855 1.000 0.586 native_similarity final_rank_score -24.971 -0.772957 20 3 Pose
OHD_Leishmania_356
[H]O[C@H](COc1cc(=O)oc2ccccc12)CN1C(=O)/C(=N\N([H])C(=O)c2ccncc2)c2ccccc21
 T02
native IFP available
 T02
selection_import_t02
 0.855 1.000 0.586 native_similarity final_rank_score -26.1341 -0.804232 20 3 Pose
OHD_Leishmania_374
[H]OC[C@H]1O[C@@H](c2cn([H])c3c(=O)n([H])cnc23)[C@H](O[H])[C@@H]1O[H]
 T05
native IFP available
 T05
selection_import_t05
 0.855 1.000 0.586 native_similarity final_rank_score -35.805 -1.72801 13 9 Pose
OHD_Leishmania_366
[H]N([H])c1nc(N([H])[H])[n+]([H])cc1Cc1cc(OC)c(OC(=O)CN([H])[C@@H](CCC(=O)O)C(=O)O)c(OC)c1
 T05
native IFP available
 T05
selection_import_t05
 0.855 1.000 0.586 native_similarity final_rank_score -15.4697 -0.867665 13 12 Pose
OHD_Leishmania_380
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1
 T11
native IFP available
 T11
selection_import_t11
 0.854 1.000 0.583 native_similarity final_rank_score -21.2208 -0.602508 13 5 Pose
OHD_Leishmania_380
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1
 T14
native IFP available
 T14
selection_import_t14
 0.853 1.000 0.580 native_similarity final_rank_score -25.5651 -0.664103 12 8 Pose
OHD_Leishmania_380
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1
 T15
native IFP available
 T15
selection_import_t15
 0.852 1.000 0.577 native_similarity final_rank_score -25.2048 -0.718582 15 10 Pose
OHD_Leishmania_3
[H]N([H])c1ccc(N([H])CC[C@@H]2CCC[N@@+]3([H])CCCC[C@H]23)c2c(=O)c3ccccc3sc12
 T09
native IFP available
 T09
selection_import_t09
 0.852 1.000 0.576 native_similarity final_rank_score -29.5088 -0.906528 20 1 Pose
OHD_Leishmania_3
[H]N([H])c1ccc(N([H])CC[C@@H]2CCC[N@@+]3([H])CCCC[C@H]23)c2c(=O)c3ccccc3sc12
 T08
native IFP available
 T08
selection_import_t08
 0.851 1.000 0.574 native_similarity final_rank_score -32.9705 -1.17383 12 9 Pose
OHD_Leishmania_346
[H]N(/N=C1/C(=O)N([H])c2ccc(Br)cc21)c1ccnc2cc(Cl)ccc12
 T08
native IFP available
 T08
selection_import_t08
 0.851 1.000 0.573 native_similarity final_rank_score -31.136 -1.3806 15 6 Pose
OHD_Leishmania_3
[H]N([H])c1ccc(N([H])CC[C@@H]2CCC[N@@+]3([H])CCCC[C@H]23)c2c(=O)c3ccccc3sc12
 T01
native IFP available
 T01
selection_import_t01
 0.848 1.000 0.567 native_similarity final_rank_score -27.8165 -0.948247 18 1 Pose
OHD_Leishmania_377
[H]N(C(=O)c1ccn2ncc(-c3cccc(Cl)c3)c2n1)c1ccc(N2CC[N+]([H])([H])CC2)cc1
 T20
native IFP available
 T20
selection_import_t20
 0.848 1.000 0.567 native_similarity final_rank_score -19.5063 -0.608191 12 4 Pose
OHD_Leishmania_380
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1
 T12
native IFP available
 T12
selection_import_t12
 0.846 1.000 0.560 native_similarity final_rank_score -26.167 -0.702973 19 8 Pose
OHD_Leishmania_347
[H]N1CC(=O)N(c2ccccc2)[C@]2(C[C@H](c3ccccc3)[N@+]([H])(Cc3ccccc3)[C@@H](c3ccccc3)C2)C1=O
 T17
native IFP available
 T17
selection_import_t17
 0.846 1.000 0.559 native_similarity final_rank_score -23.6083 -0.62562 16 3 Pose
OHD_Leishmania_329
[H]O[C@H]1C=CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)[C@H]5CC(C)=C(CO[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)C(=O)O5)CC[C@@H]4[C@@H]3C[C@H]3O[C@]132
 T01
native IFP available
 T01
selection_import_t01
 0.845 1.000 0.557 native_similarity final_rank_score -25.6185 -0.521369 21 1 Pose
OHD_Leishmania_370
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O)c(-c4c(O[H])cc5c(c4O[H])C(=O)C[C@H](c4ccc(O[H])cc4)O5)c3o2)cc1
 T02
native IFP available
 T02
selection_import_t02
 0.844 1.000 0.555 native_similarity final_rank_score -27.2607 -0.689121 19 6 Pose
OHD_Leishmania_350
[H][N+]1([H])CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])Cc2cccc(n2)C[N+]([H])([H])CCC[N+]([H])([H])CCC1
 T16
native IFP available
 T16
selection_import_t16
 0.843 1.000 0.550 native_similarity final_rank_score -24.4322 -0.842488 15 4 Pose
OHD_Leishmania_372
[H]N(C1=NC(=O)/C(=C/c2cccc3c2C[N+]([H])=C3)S1)c1cnc2ccccc2c1
 T04
native IFP available
 T04
selection_import_t04
 0.839 1.000 0.539 native_similarity final_rank_score -20.3141 -0.927348 13 3 Pose
OHD_Leishmania_350
[H]N1CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])Cc2cccc(n2)C1
 T09
native IFP available
 T09
selection_import_t09
 0.837 1.000 0.535 native_similarity final_rank_score -26.4046 -0.910505 20 1 Pose
OHD_Leishmania_309
[H][N+]1(C)CCN(c2ccc(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(c3ccc(N4CCN(C)CC4)cc3)C5=O)cc2)CC1
 T20
native IFP available
 T20
selection_import_t20
 0.835 1.000 0.529 native_similarity final_rank_score -22.4181 -0.472135 14 2 Pose
OHD_Leishmania_356
[H]O[C@@H](COc1cc(=O)oc2ccccc12)CN1C(=O)/C(=N\N([H])C(=O)c2ccncc2)c2ccccc21
 T04
native IFP available
 T04
selection_import_t04
 0.834 1.000 0.525 native_similarity final_rank_score -19.6428 -0.724132 11 3 Pose
OHD_Leishmania_339
[H]O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@](C)(CN([H])Cc5cn(C/C=C(\C)CCC=C(C)C)nn5)O[H])[C@@]4(C)CC[C@@H]32)C1
 T20
native IFP available
 T20
selection_import_t20
 0.831 1.000 0.517 native_similarity final_rank_score -20.1675 -0.541146 10 8 Pose
OHD_Leishmania_380
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1
 T10
native IFP available
 T10
selection_import_t10
 0.827 1.000 0.505 native_similarity final_rank_score -21.8688 -0.661154 14 6 Pose
OHD_Leishmania_380
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1
 T17
native IFP available
 T17
selection_import_t17
 0.827 1.000 0.505 native_similarity final_rank_score -26.4698 -0.744562 17 11 Pose
OHD_Leishmania_370
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O)c(-c4c(O[H])cc5c(c4O[H])C(=O)C[C@H](c4ccc(O[H])cc4)O5)c3o2)cc1
 T09
native IFP available
 T09
selection_import_t09
 0.827 1.000 0.504 native_similarity final_rank_score -25.5028 -0.675101 19 5 Pose
OHD_Leishmania_370
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O)c(-c4c(O[H])cc5c(c4O[H])C(=O)C[C@H](c4ccc(O[H])cc4)O5)c3o2)cc1
 T01
native IFP available
 T01
selection_import_t01
 0.826 1.000 0.504 native_similarity final_rank_score -23.7205 -0.677449 18 12 Pose
OHD_Leishmania_356
[H]O[C@H](COc1cc(=O)oc2ccccc12)CN1C(=O)/C(=N\N([H])C(=O)c2ccncc2)c2ccccc21
 T08
native IFP available
 T08
selection_import_t08
 0.824 1.000 0.497 native_similarity final_rank_score -29.4576 -0.942471 16 7 Pose
OHD_Leishmania_370
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O)c(-c4c(O[H])cc5c(c4O[H])C(=O)C[C@H](c4ccc(O[H])cc4)O5)c3o2)cc1
 T12
native IFP available
 T12
selection_import_t12
 0.822 1.000 0.490 native_similarity final_rank_score -23.8891 -0.699987 14 11 Pose
OHD_Leishmania_350
[H][N+]1([H])CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])Cc2cccc(n2)C[N+]([H])([H])CCC[N+]([H])([H])CCC1
 T18
native IFP available
 T18
selection_import_t18
 0.818 1.000 0.481 native_similarity final_rank_score -24.8239 -0.855997 13 1 Pose
OHD_Leishmania_380
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1
 T08
native IFP available
 T08
selection_import_t08
 0.817 1.000 0.477 native_similarity final_rank_score -31.8466 -0.816862 16 6 Pose
OHD_Leishmania_346
[H]N(/N=C1/C(=O)N([H])c2ccc(Br)cc21)c1ccnc2cc(Cl)ccc12
 T04
native IFP available
 T04
selection_import_t04
 0.813 1.000 0.465 native_similarity final_rank_score -19.339 -1.00522 11 1 Pose
OHD_Leishmania_380
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1
 T09
native IFP available
 T09
selection_import_t09
 0.810 1.000 0.456 native_similarity final_rank_score -31.0091 -0.864399 17 12 Pose
OHD_MAC_7
[H]N(c1cccc(OCc2ccncc2)c1)c1ncnc2c(N([H])N([H])[H])ncnc12
 T18
native IFP available
 T18
selection_import_t18
 0.809 1.000 0.453 native_similarity final_rank_score -21.6728 -0.776058 15 5 Pose
OHD_Leishmania_319
[H]N(Cc1cccc(N([H])C(=O)c2ccc([N+](=O)O)s2)c1)c1ccc(OC)cc1
 T18
native IFP available
 T18
selection_import_t18
 0.809 1.000 0.453 native_similarity final_rank_score -18.7766 -0.759976 15 5 Pose
OHD_Leishmania_373
[H]Oc1cccc(O)c1C(=O)N([H])CCc1ccccc1
 T04
native IFP available
 T04
selection_import_t04
 0.808 1.000 0.452 native_similarity final_rank_score -29.2728 -1.26274 9 4 Pose
OHD_Leishmania_370
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O)c(-c4c(O[H])cc5c(c4O[H])C(=O)C[C@H](c4ccc(O[H])cc4)O5)c3o2)cc1
 T03
native IFP available
 T03
selection_import_t03
 0.807 1.000 0.449 native_similarity final_rank_score -23.5725 -0.664602 15 6 Pose
OHD_Leishmania_333
[H]N(C(=O)COc1ccc(-c2nc3ccccc3c(=O)n2C)cc1)c1ccccn1
 T02
native IFP available
 T02
selection_import_t02
 0.805 1.000 0.443 native_similarity final_rank_score -23.3544 -0.891394 16 5 Pose
OHD_Leishmania_370
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O)c(-c4c(O[H])cc5c(c4O[H])C(=O)C[C@H](c4ccc(O[H])cc4)O5)c3o2)cc1
 T17
native IFP available
 T17
selection_import_t17
 0.804 1.000 0.439 native_similarity final_rank_score -23.742 -0.630551 19 8 Pose
OHD_Leishmania_335
[H]Oc1cccc(C(=O)N2CCN(c3cnccn3)CC2)c1O[H]
 T06
native IFP available
 T06
selection_import_t06
 0.802 1.000 0.433 native_similarity final_rank_score -20.8248 -1.11862 17 4 Pose
OHD_Leishmania_350
[H]N1CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])Cc2cccc(n2)C1
 T17
native IFP available
 T17
selection_import_t17
 0.802 1.000 0.433 native_similarity final_rank_score -25.1507 -0.867403 20 7 Pose
OHD_Leishmania_370
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O)c(-c4c(O[H])cc5c(c4O[H])C(=O)C[C@H](c4ccc(O[H])cc4)O5)c3o2)cc1
 T14
native IFP available
 T14
selection_import_t14
 0.801 1.000 0.432 native_similarity final_rank_score -27.5249 -0.789091 14 9 Pose
OHD_Leishmania_380
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1
 T18
native IFP available
 T18
selection_import_t18
 0.797 1.000 0.419 native_similarity final_rank_score -25.9631 -0.687709 13 8 Pose
OHD_Leishmania_3
[H]N([H])c1ccc(N([H])CC[C@@H]2CCC[N@@+]3([H])CCCC[C@H]23)c2c(=O)c3ccccc3sc12
 T06
native IFP available
 T06
selection_import_t06
 0.795 1.000 0.415 native_similarity final_rank_score -23.0601 -0.887327 19 1 Pose
OHD_Leishmania_350
[H]N1CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])Cc2cccc(n2)C1
 T14
native IFP available
 T14
selection_import_t14
 0.795 1.000 0.414 native_similarity final_rank_score -21.8669 -0.754031 12 5 Pose
OHD_Leishmania_350
[H][N+]1([H])CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])Cc2cccc(n2)C[N+]([H])([H])CCC[N+]([H])([H])CCC1
 T15
native IFP available
 T15
selection_import_t15
 0.793 1.000 0.408 native_similarity final_rank_score -24.8503 -0.856906 14 3 Pose
OHD_Leishmania_3
[H]N([H])c1ccc(N([H])CC[C@@H]2CCC[N@@+]3([H])CCCC[C@H]23)c2c(=O)c3ccccc3sc12
 T18
native IFP available
 T18
selection_import_t18
 0.793 1.000 0.408 native_similarity final_rank_score -21.2765 -0.710854 14 3 Pose
OHD_Leishmania_347
[H]N1CC(=O)N(c2ccccc2)[C@]2(C[C@@H](c3ccccc3)[N@+]([H])(Cc3ccccc3)[C@H](c3ccccc3)C2)C1=O
 T18
native IFP available
 T18
selection_import_t18
 0.793 1.000 0.408 native_similarity final_rank_score -19.6396 -0.555982 14 3 Pose
OHD_Leishmania_374
[H]OC[C@H]1O[C@@H](c2cn([H])c3c(=O)n([H])cnc23)[C@H](O[H])[C@@H]1O[H]
 T04
native IFP available
 T04
selection_import_t04
 0.791 1.000 0.402 native_similarity final_rank_score -22.1641 -1.51897 10 10 Pose
OHD_MAC_7
[H]N(c1cccc(OCc2ccncc2)c1)c1ncnc2c(N([H])N([H])[H])ncnc12
 T14
native IFP available
 T14
selection_import_t14
 0.790 1.000 0.400 native_similarity final_rank_score -16.9858 -0.821899 13 6 Pose
OHD_Leishmania_373
[H]Oc1cccc(O)c1C(=O)N([H])CCc1ccccc1
 T14
native IFP available
 T14
selection_import_t14
 0.790 1.000 0.400 native_similarity final_rank_score -24.1006 -1.24761 12 6 Pose
OHD_Leishmania_335
[H]Oc1cccc(C(=O)N2CCN(c3cnccn3)CC2)c1O[H]
 T14
native IFP available
 T14
selection_import_t14
 0.789 1.000 0.398 native_similarity final_rank_score -23.0522 -1.0322 11 6 Pose
OHD_Leishmania_376
[H]N([H])c1nc(N([H])[H])[n+]([H])c2nc(N(C)[C@H](C)c3ccc4c(c3)CCCC4)ncc12
 T09
native IFP available
 T09
selection_import_t09
 0.788 1.000 0.394 native_similarity final_rank_score -31.0336 -1.0648 17 6 Pose
OHD_Leishmania_372
[H]N(C1=NC(=O)/C(=C/c2cccc3c2CN=C3)S1)c1cnc2ccccc2c1
 T08
native IFP available
 T08
selection_import_t08
 0.787 1.000 0.392 native_similarity final_rank_score -31.0828 -1.27858 14 7 Pose
OHD_Leishmania_3
[H]N([H])c1ccc(N([H])CC[C@@H]2CCC[N@@+]3([H])CCCC[C@H]23)c2c(=O)c3ccccc3sc12
 T20
native IFP available
 T20
selection_import_t20
 0.786 1.000 0.388 native_similarity final_rank_score -18.629 -0.668109 7 3 Pose
OHD_Leishmania_313
[H]OCCC/C(=C/C(=O)c1ccc2c(c1)Cc1ccccc1-2)N([H])CC/N=C(/C=C(/O)c1ccc2c(c1)Cc1ccccc1-2)CCCO[H]
 T01
native IFP available
 T01
selection_import_t01
 0.785 1.000 0.386 native_similarity final_rank_score -24.108 -0.584228 18 6 Pose
OHD_Leishmania_376
[H]N([H])c1nc(N([H])[H])[n+]([H])c2nc(N(C)[C@H](C)c3ccc4c(c3)CCCC4)ncc12
 T18
native IFP available
 T18
selection_import_t18
 0.785 1.000 0.385 native_similarity final_rank_score -20.0158 -0.834551 11 4 Pose
OHD_Leishmania_376
[H]N([H])c1nc(N([H])[H])[n+]([H])c2nc(N(C)[C@H](C)c3ccc4c(c3)CCCC4)ncc12
 T14
native IFP available
 T14
selection_import_t14
 0.782 1.000 0.378 native_similarity final_rank_score -21.5439 -0.851804 20 6 Pose
OHD_Leishmania_370
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O)c(-c4c(O[H])cc5c(c4O[H])C(=O)C[C@H](c4ccc(O[H])cc4)O5)c3o2)cc1
 T16
native IFP available
 T16
selection_import_t16
 0.782 1.000 0.378 native_similarity final_rank_score -32.1088 -0.835688 14 10 Pose
OHD_Leishmania_351
[H]n1nc2cc1C[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])C2
 T18
native IFP available
 T18
selection_import_t18
 0.782 1.000 0.377 native_similarity final_rank_score -20.7323 -1.03662 7 5 Pose
OHD_Leishmania_346
[H]N(/N=C1/C(=O)N([H])c2ccc(Br)cc21)c1ccnc2cc(Cl)ccc12
 T14
native IFP available
 T14
selection_import_t14
 0.781 1.000 0.376 native_similarity final_rank_score -16.8599 -0.940797 10 7 Pose
OHD_Leishmania_372
[H]N(C1=NC(=O)/C(=C/c2cccc3c2C[N+]([H])=C3)S1)c1cnc2ccccc2c1
 T02
native IFP available
 T02
selection_import_t02
 0.777 1.000 0.363 native_similarity final_rank_score -24.8738 -0.970818 14 4 Pose
OHD_Leishmania_380
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1
 T16
native IFP available
 T16
selection_import_t16
 0.776 1.000 0.360 native_similarity final_rank_score -30.5918 -0.803018 16 10 Pose
OHD_Leishmania_371
[H]Oc1c(-c2ccccc2)oc2c(CC=C(C)C)c3c(c(O[H])c2c1=O)C=CC(C)(C)O3
 T14
native IFP available
 T14
selection_import_t14
 0.774 1.000 0.356 native_similarity final_rank_score -21.4105 -0.738345 10 4 Pose
OHD_Leishmania_370
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O)c(-c4c(O[H])cc5c(c4O[H])C(=O)C[C@H](c4ccc(O[H])cc4)O5)c3o2)cc1
 T18
native IFP available
 T18
selection_import_t18
 0.774 1.000 0.353 native_similarity final_rank_score -18.5786 -0.513565 14 9 Pose
OHD_Leishmania_376
[H]N([H])c1nc(N([H])[H])[n+]([H])c2nc(N(C)[C@H](C)c3ccc4c(c3)CCCC4)ncc12
 T15
native IFP available
 T15
selection_import_t15
 0.771 1.000 0.345 native_similarity final_rank_score -20.7969 -0.900816 15 5 Pose
OHD_Leishmania_393
[H]O/N=C/[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@H]3[C@@]4(C)CC/C(=N\O[H])C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
 T01
native IFP available
 T01
selection_import_t01
 0.758 1.000 0.310 native_similarity final_rank_score -27.3486 -0.788636 13 5 Pose
OHD_Leishmania_370
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O)c(-c4c(O[H])cc5c(c4O[H])C(=O)C[C@H](c4ccc(O[H])cc4)O5)c3o2)cc1
 T15
native IFP available
 T15
selection_import_t15
 0.758 1.000 0.309 native_similarity final_rank_score -30.8126 -0.815955 13 11 Pose
OHD_Leishmania_372
[H]N(C1=NC(=O)/C(=C/c2cccc3c2C[N+]([H])=C3)S1)c1cnc2ccccc2c1
 T01
native IFP available
 T01
selection_import_t01
 0.756 1.000 0.303 native_similarity final_rank_score -24.9873 -0.988293 14 6 Pose
OHD_Leishmania_380
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1
 T19
native IFP available
 T19
selection_import_t19
 0.755 1.000 0.299 native_similarity final_rank_score -34.1568 -0.927293 15 6 Pose
OHD_Leishmania_377
[H]N(C(=O)c1ccn2ncc(-c3cccc(Cl)c3)c2n1)c1ccc(N2CC[N+]([H])([H])CC2)cc1
 T17
native IFP available
 T17
selection_import_t17
 0.750 1.000 0.287 native_similarity final_rank_score -22.0454 -0.760103 20 5 Pose
OHD_Leishmania_346
[H]N(/N=C1/C(=O)N([H])c2ccc(Br)cc21)c1ccnc2cc(Cl)ccc12
 T03
native IFP available
 T03
selection_import_t03
 0.750 1.000 0.287 native_similarity final_rank_score -23.6127 -1.10745 10 4 Pose
OHD_Leishmania_350
[H]N1CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])CCCN([H])Cc2cccc(n2)C1
 T20
native IFP available
 T20
selection_import_t20
 0.743 1.000 0.264 native_similarity final_rank_score -21.1371 -0.728893 10 4 Pose
OHD_Leishmania_31
[H]N(Cc1ccccc1)/C(N([H])c1ccc(C(C)(C)C)cc1)=[N+](\[H])C(=O)c1ccccc1
 T19
native IFP available
 T19
selection_import_t19
 0.732 1.000 0.234 native_similarity final_rank_score -31.7166 -1.08217 21 3 Pose
OHD_Leishmania_341
[H]N(/N=C/c1coc2ccc(C)cc2c1=O)c1ccccc1Br
 T19
native IFP available
 T19
selection_import_t19
 0.726 1.000 0.218 native_similarity final_rank_score -28.1621 -1.42265 17 6 Pose