27 compounds in matrix
56 best compound-target hits listed
16 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 | T02 | T03 | T04 | T06 | T07 | T08 | T09 | T11 | T12 | T14 | T15 | T16 | T18 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
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
|
0.962 | 0.885 | 3 | 0.88 | 0.82 | 0.96 | |||||||||||||
|
OHD_Leishmania_324
[H]n1c(/C=N/c2sc3c(c2C#N)CCCCCC3)cc2cc(Br)ccc21
|
0.946 | 0.946 | 1 | 0.95 | |||||||||||||||
|
OHD_Leishmania_376
[H]N([H])c1nc(N([H])[H])c2cnc(N(C)[C@H](C)c3ccc4c(c3)CCCC4)nc2n1
|
0.922 | 0.861 | 5 | 0.91 | 0.87 | 0.81 | 0.79 | 0.92 | |||||||||||
|
OHD_Leishmania_346
[H]N(/N=C1/C(=O)N([H])c2ccc(Br)cc21)c1ccnc2cc(Cl)ccc12
|
0.908 | 0.854 | 4 | 0.87 | 0.85 | 0.78 | 0.91 | ||||||||||||
|
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
|
0.908 | 0.878 | 2 | 0.85 | 0.91 | ||||||||||||||
|
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[H])c3o2)cc1
|
0.908 | 0.840 | 8 | 0.88 | 0.81 | 0.90 | 0.82 | 0.85 | 0.75 | 0.81 | 0.91 | ||||||||
|
OHD_Leishmania_310
[H]N(c1cccc(OCc2ccncc2)c1)c1ncnc2c(N([H])N([H])[H])ncnc12
|
0.904 | 0.871 | 4 | 0.90 | 0.88 | 0.90 | 0.79 | ||||||||||||
|
OHD_Leishmania_372
[H]N(C1=NC(=O)/C(=C/c2cccc3c2C[N+]([H])=C3)S1)c1cnc2ccccc2c1
|
0.888 | 0.888 | 1 | 0.89 | |||||||||||||||
|
KB_Leish_36
[H]N([H])c1nc(N([H])[H])[n+]([H])c2nc(N(C)[C@H](C)c3ccc4c(c3)CCCC4)ncc12
|
0.885 | 0.885 | 1 | 0.89 | |||||||||||||||
|
OHD_Leishmania_377
[H]N1CCN(c2ccc(N([H])C(=O)c3ccn4ncc(-c5cccc(Cl)c5)c4n3)cc2)CC1
|
0.885 | 0.885 | 1 | 0.89 | |||||||||||||||
|
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_3
[H]N([H])c1ccc(N([H])CC[C@@H]2CCC[N@@+]3([H])CCCC[C@H]23)c2c(=O)c3ccccc3sc12
|
0.862 | 0.813 | 7 | 0.81 | 0.86 | 0.85 | 0.85 | 0.83 | 0.73 | 0.75 | |||||||||
|
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
|
0.861 | 0.861 | 1 | 0.86 | |||||||||||||||
|
OHD_Leishmania_356
[H]O[C@H](COc1cc(=O)oc2ccccc12)CN1C(=O)/C(=N\N([H])C(=O)c2ccncc2)c2ccccc21
|
0.855 | 0.855 | 1 | 0.86 | |||||||||||||||
|
OHD_Leishmania_335
[H]Oc1cccc(C(=O)N2CCN(c3cnccn3)CC2)c1O
|
0.840 | 0.840 | 1 | 0.84 | |||||||||||||||
|
OHD_Leishmania_350
[H]N1CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])Cc2cccc(n2)C[N+]([H])([H])CCC[N+]([H])([H])CCC1
|
0.837 | 0.816 | 2 | 0.84 | 0.80 | ||||||||||||||
|
OHD_Leishmania_314
[H][N+]1(CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)CCN(c2cccc(Cl)c2)CC1
|
0.834 | 0.834 | 1 | 0.83 | |||||||||||||||
|
OHD_Leishmania_314
O=C1c2cccc3cccc(c23)C(=O)N1CCCCCN1CCN(c2cccc(Cl)c2)CC1
|
0.833 | 0.797 | 2 | 0.83 | 0.76 | ||||||||||||||
|
OHD_Leishmania_333
[H]N(C(=O)COc1ccc(-c2nc3ccccc3c(=O)n2C)cc1)c1ccccn1
|
0.826 | 0.826 | 1 | 0.83 | |||||||||||||||
|
OHD_Leishmania_347
[H]N1CC(=O)N(c2ccccc2)[C@]2(C[C@H](c3ccccc3)[N@@+]([H])(Cc3ccccc3)[C@H](c3ccccc3)C2)C1=O
|
0.819 | 0.819 | 1 | 0.82 | |||||||||||||||
|
OHD_Leishmania_356
[H]O[C@@H](COc1cc(=O)oc2ccccc12)CN1C(=O)/C(=N\N([H])C(=O)c2ccncc2)c2ccccc21
|
0.811 | 0.811 | 1 | 0.81 | |||||||||||||||
|
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
|
0.807 | 0.807 | 1 | 0.81 | |||||||||||||||
|
OHD_Leishmania_372
[H]N(C1=NC(=O)/C(=C/c2cccc3c2CN=C3)S1)c1cnc2ccccc2c1
|
0.802 | 0.802 | 1 | 0.80 | |||||||||||||||
|
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
|
0.801 | 0.780 | 2 | 0.80 | 0.76 | ||||||||||||||
|
OHD_Leishmania_373
[H]Oc1cccc(O[H])c1C(=O)N([H])CCc1ccccc1
|
0.790 | 0.790 | 1 | 0.79 | |||||||||||||||
|
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_360
COC(=O)c1c(C)oc(-c2ccc(C)c(Cl)c2)c1CC(=O)c1ccc(C)c(Cl)c1
|
0.710 | 0.710 | 1 | 0.71 |
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_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 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -20.1785 | -0.695809 | 11 | 5 | Pose |
| OHD_Leishmania_324 [H]n1c(/C=N/c2sc3c(c2C#N)CCCCCC3)cc2cc(Br)ccc21 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -16.2396 | -0.722725 | 13 | 5 | Pose |
| OHD_Leishmania_376 [H]N([H])c1nc(N([H])[H])c2cnc(N(C)[C@H](C)c3ccc4c(c3)CCCC4)nc2n1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -20.7661 | -0.719336 | 12 | 4 | Pose |
| OHD_Leishmania_376 [H]N([H])c1nc(N([H])[H])c2cnc(N(C)[C@H](C)c3ccc4c(c3)CCCC4)nc2n1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.913 | 1.000 | 0.751 | native_similarity | final_rank_score | -27.5408 | -0.996357 | 16 | 5 | Pose |
| OHD_Leishmania_346 [H]N(/N=C1/C(=O)N([H])c2ccc(Br)cc21)c1ccnc2cc(Cl)ccc12 |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.908 | 1.000 | 0.738 | native_similarity | final_rank_score | -24.5001 | -1.07097 | 18 | 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[H])c3o2)cc1 |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.908 | 1.000 | 0.736 | native_similarity | final_rank_score | -18.5065 | -0.543719 | 16 | 7 | 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 |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.908 | 1.000 | 0.736 | native_similarity | final_rank_score | -20.677 | -0.528297 | 16 | 7 | Pose |
| OHD_Leishmania_310 [H]N(c1cccc(OCc2ccncc2)c1)c1ncnc2c(N([H])N([H])[H])ncnc12 |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.904 | 1.000 | 0.727 | native_similarity | final_rank_score | -22.6379 | -0.966783 | 18 | 4 | Pose |
| OHD_Leishmania_310 [H]N(c1cccc(OCc2ccncc2)c1)c1ncnc2c(N([H])N([H])[H])ncnc12 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.903 | 1.000 | 0.723 | native_similarity | final_rank_score | -32.341 | -1.45049 | 17 | 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[H])c3o2)cc1 |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.896 | 1.000 | 0.702 | native_similarity | final_rank_score | -19.8488 | -0.59235 | 18 | 10 | Pose |
| OHD_Leishmania_372 [H]N(C1=NC(=O)/C(=C/c2cccc3c2C[N+]([H])=C3)S1)c1cnc2ccccc2c1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.888 | 1.000 | 0.680 | native_similarity | final_rank_score | -25.7202 | -0.969087 | 16 | 3 | Pose |
| KB_Leish_36 [H]N([H])c1nc(N([H])[H])[n+]([H])c2nc(N(C)[C@H](C)c3ccc4c(c3)CCCC4)ncc12 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.885 | 1.000 | 0.673 | native_similarity | final_rank_score | -31.6661 | -1.19335 | 15 | 3 | Pose |
| OHD_Leishmania_377 [H]N1CCN(c2ccc(N([H])C(=O)c3ccn4ncc(-c5cccc(Cl)c5)c4n3)cc2)CC1 |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.885 | 1.000 | 0.672 | native_similarity | final_rank_score | -21.9904 | -0.771031 | 17 | 6 | Pose |
| OHD_Leishmania_310 [H]N(c1cccc(OCc2ccncc2)c1)c1ncnc2c(N([H])N([H])[H])ncnc12 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.883 | 1.000 | 0.667 | native_similarity | final_rank_score | -34.7747 | -1.59413 | 20 | 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[H])c3o2)cc1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.883 | 1.000 | 0.665 | native_similarity | final_rank_score | -25.1786 | -0.79296 | 20 | 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 dockmulti_91311c650f2e_T11 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -26.3136 | -0.907364 | 16 | 3 | Pose |
| OHD_Leishmania_346 [H]N(/N=C1/C(=O)N([H])c2ccc(Br)cc21)c1ccnc2cc(Cl)ccc12 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_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])c2cnc(N(C)[C@H](C)c3ccc4c(c3)CCCC4)nc2n1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.874 | 1.000 | 0.641 | native_similarity | final_rank_score | -32.028 | -1.21674 | 15 | 7 | 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 dockmulti_91311c650f2e_T02 |
0.872 | 1.000 | 0.635 | native_similarity | final_rank_score | -12.1707 | -0.709736 | 21 | 4 | 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 dockmulti_91311c650f2e_T03 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -28.4082 | -0.975299 | 17 | 1 | 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 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.861 | 0.997 | 0.609 | native_similarity | final_rank_score | -9.70198 | -0.30871 | 16 | 0 | 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 dockmulti_91311c650f2e_T02 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -26.1341 | -0.804232 | 20 | 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 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_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 dockmulti_91311c650f2e_T08 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -31.611 | -1.08314 | 15 | 3 | Pose |
| OHD_Leishmania_346 [H]N(/N=C1/C(=O)N([H])c2ccc(Br)cc21)c1ccnc2cc(Cl)ccc12 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -31.136 | -1.3806 | 15 | 6 | 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 dockmulti_91311c650f2e_T11 |
0.848 | 1.000 | 0.565 | native_similarity | final_rank_score | -17.2788 | -0.535013 | 21 | 3 | 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[H])c3o2)cc1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.846 | 1.000 | 0.559 | native_similarity | final_rank_score | -25.7883 | -0.643723 | 16 | 6 | Pose |
| OHD_Leishmania_335 [H]Oc1cccc(C(=O)N2CCN(c3cnccn3)CC2)c1O |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -24.2027 | -1.03555 | 12 | 4 | Pose |
| OHD_Leishmania_350 [H]N1CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])Cc2cccc(n2)C[N+]([H])([H])CCC[N+]([H])([H])CCC1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.837 | 1.000 | 0.535 | native_similarity | final_rank_score | -26.4046 | -0.910505 | 20 | 1 | Pose |
| OHD_Leishmania_314 [H][N+]1(CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)CCN(c2cccc(Cl)c2)CC1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -21.8113 | -0.74143 | 18 | 1 | Pose |
| OHD_Leishmania_314 O=C1c2cccc3cccc(c23)C(=O)N1CCCCCN1CCN(c2cccc(Cl)c2)CC1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.833 | 1.000 | 0.523 | native_similarity | final_rank_score | -27.3933 | -0.889442 | 17 | 0 | Pose |
| OHD_Leishmania_3 [H]N([H])c1ccc(N([H])CC[C@@H]2CCC[N@@+]3([H])CCCC[C@H]23)c2c(=O)c3ccccc3sc12 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -21.2749 | -0.743299 | 13 | 5 | Pose |
| OHD_Leishmania_333 [H]N(C(=O)COc1ccc(-c2nc3ccccc3c(=O)n2C)cc1)c1ccccn1 |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -19.9414 | -0.765051 | 12 | 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[H])c3o2)cc1 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.822 | 1.000 | 0.491 | native_similarity | final_rank_score | -20.1353 | -0.540453 | 15 | 10 | 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 dockmulti_91311c650f2e_T18 |
0.819 | 0.970 | 0.538 | native_similarity | final_rank_score | -17.6734 | -0.485013 | 10 | 1 | 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 dockmulti_91311c650f2e_T18 |
0.818 | 1.000 | 0.481 | native_similarity | final_rank_score | -24.8239 | -0.855997 | 13 | 1 | Pose |
| OHD_Leishmania_356 [H]O[C@@H](COc1cc(=O)oc2ccccc12)CN1C(=O)/C(=N\N([H])C(=O)c2ccncc2)c2ccccc21 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.811 | 1.000 | 0.460 | native_similarity | final_rank_score | -16.7047 | -0.553807 | 13 | 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[H])c3o2)cc1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.810 | 1.000 | 0.456 | native_similarity | final_rank_score | -31.0091 | -0.864399 | 17 | 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[H])c3o2)cc1 |
T19 native IFP available |
T19 dockmulti_91311c650f2e_T19 |
0.809 | 1.000 | 0.455 | native_similarity | final_rank_score | -31.4035 | -0.771639 | 16 | 11 | 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 dockmulti_91311c650f2e_T02 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -25.7635 | -0.883123 | 17 | 1 | 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 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -21.9011 | -0.755209 | 13 | 3 | Pose |
| OHD_Leishmania_376 [H]N([H])c1nc(N([H])[H])c2cnc(N(C)[C@H](C)c3ccc4c(c3)CCCC4)nc2n1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -25.402 | -0.97357 | 16 | 4 | Pose |
| OHD_Leishmania_372 [H]N(C1=NC(=O)/C(=C/c2cccc3c2CN=C3)S1)c1cnc2ccccc2c1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -20.4054 | -0.931705 | 17 | 2 | 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 dockmulti_91311c650f2e_T14 |
0.801 | 1.000 | 0.432 | native_similarity | final_rank_score | -27.5249 | -0.789091 | 14 | 9 | Pose |
| OHD_Leishmania_350 [H]N1CCC[N+]([H])([H])CCC[N+]([H])([H])CCC[N+]([H])([H])Cc2cccc(n2)C[N+]([H])([H])CCC[N+]([H])([H])CCC1 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -21.8669 | -0.754031 | 12 | 5 | Pose |
| OHD_Leishmania_310 [H]N(c1cccc(OCc2ccncc2)c1)c1ncnc2c(N([H])N([H])[H])ncnc12 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.792 | 1.000 | 0.406 | native_similarity | final_rank_score | -25.3759 | -0.944168 | 17 | 8 | Pose |
| OHD_Leishmania_373 [H]Oc1cccc(O[H])c1C(=O)N([H])CCc1ccccc1 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -24.1006 | -1.24761 | 12 | 6 | Pose |
| OHD_Leishmania_376 [H]N([H])c1nc(N([H])[H])c2cnc(N(C)[C@H](C)c3ccc4c(c3)CCCC4)nc2n1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.789 | 1.000 | 0.398 | native_similarity | final_rank_score | -17.7451 | -0.760687 | 10 | 4 | Pose |
| OHD_Leishmania_346 [H]N(/N=C1/C(=O)N([H])c2ccc(Br)cc21)c1ccnc2cc(Cl)ccc12 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.781 | 1.000 | 0.376 | native_similarity | final_rank_score | -16.8599 | -0.940797 | 10 | 7 | 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 dockmulti_91311c650f2e_T14 |
0.774 | 1.000 | 0.356 | native_similarity | final_rank_score | -21.4105 | -0.738345 | 10 | 4 | Pose |
| OHD_Leishmania_314 O=C1c2cccc3cccc(c23)C(=O)N1CCCCCN1CCN(c2cccc(Cl)c2)CC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -20.0464 | -0.671118 | 15 | 2 | 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 dockmulti_91311c650f2e_T15 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -30.8126 | -0.815955 | 13 | 11 | Pose |
| OHD_Leishmania_3 [H]N([H])c1ccc(N([H])CC[C@@H]2CCC[N@@+]3([H])CCCC[C@H]23)c2c(=O)c3ccccc3sc12 |
T19 native IFP available |
T19 dockmulti_91311c650f2e_T19 |
0.754 | 1.000 | 0.297 | native_similarity | final_rank_score | -29.5551 | -1.05236 | 21 | 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[H])c3o2)cc1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.748 | 1.000 | 0.280 | native_similarity | final_rank_score | -18.9435 | -0.524807 | 10 | 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 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.735 | 1.000 | 0.243 | native_similarity | final_rank_score | -20.1382 | -0.68424 | 16 | 3 | Pose |
| OHD_Leishmania_360 COC(=O)c1c(C)oc(-c2ccc(C)c(Cl)c2)c1CC(=O)c1ccc(C)c(Cl)c1 |
T19 native IFP available |
T19 dockmulti_91311c650f2e_T19 |
0.710 | 1.000 | 0.171 | native_similarity | final_rank_score | -30.2522 | -1.0342 | 20 | 4 | Pose |