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 Docking_panel_21Explorer results are being read from this database.
Compounds Docking experiments Protein structures
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40 compounds in matrix 91 best compound-target hits listed 18 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 T02T03T04T06T07T08T09T10T11T12T13T14T15T16T18T19T20T21
KB_Leish_188
[H]n1c(C[N@@+]([H])(C)[C@@H]2CCCc3cccnc32)nc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cccc21
 0.984 0.869 4 0.87 0.84 0.78 0.98
KB_Leish_168
[H]N(c1ccc2c(c1)CS(=O)(=O)C2)c1nc(N([H])C(C)(C)C)c2ccn([H])c2[n+]1[H]
 0.929 0.867 4 0.88 0.92 0.75 0.93
KB_Leish_137
CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccccc3OC)C2)cc1
 0.923 0.871 2 0.92 0.82
KB_Leish_125
[H]N([C@H](c1cc(OC)cc(OC)c1)c1n(C)cc[n+]1[H])S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
 0.922 0.852 2 0.78 0.92
KB_Leish_1
[H]O[C@@]12CCCC[C@@H]1[C@H](c1ccc(OC)cc1)[N@@+]([H])(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2
 0.913 0.839 2 0.77 0.91
KB_Leish_139
[H]N(c1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccc(OC)c(OC)c3)C2)cc1)S(C)(=O)=O
 0.912 0.841 4 0.80 0.90 0.75 0.91
KB_Leish_101
[H]N(c1ccc(C)cn1)c1nc([C@H]2CCC[N@+]2([H])Cc2ccn([H])n2)cs1
 0.898 0.891 3 0.89 0.89 0.90
KB_Leish_175
[H]N([H])c1nc(C[N+]([H])([H])[C@H](c2nc3ccccc3n2[H])C(C)C)nc(N([H])c2ccc(C)cc2)n1
 0.894 0.894 1 0.89
KB_Leish_114
[H]N(c1ccc(OC)c(S(C)(=O)=O)c1)c1nccc(N(C)c2c3cccc(F)c3nn2[H])n1
 0.890 0.882 2 0.87 0.89
KB_Leish_175
[H]N([H])c1nc(C[N+]([H])([H])[C@@H](c2nc3ccccc3n2[H])C(C)C)nc(N([H])c2ccc(C)cc2)n1
 0.886 0.836 4 0.89 0.84 0.80 0.82
KB_Leish_114
[H]N(c1ccc(OC)c(S(C)(=O)=O)c1)c1nc(N(C)c2nn([H])c3c(F)cccc23)cc[n+]1[H]
 0.877 0.877 1 0.88
KB_Leish_178
[H]N(C(=O)CN1CCN(c2ccccn2)CC1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
 0.874 0.857 2 0.87 0.84
Z19456393
COc1ccc(C2=NC[C@H](CSc3nnc(-c4ccc5c(c4)OCO5)o3)S2)cc1
 0.873 0.837 3 0.87 0.85 0.79
KB_Leish_102
[H]n1cc(C)c([C@@H]2CCC[N@+]([H])(Cc3nc4ccccc4n3C)C2)n1
 0.873 0.839 2 0.87 0.81
KB_Leish_175
[H]N([H])c1nc(CN([H])[C@@H](c2nc3ccccc3n2[H])C(C)C)nc(N([H])c2ccc(C)cc2)n1
 0.866 0.829 3 0.87 0.81 0.81
KB_Leish_1
[H]O[C@]12CCCC[C@@H]1[C@H](c1ccc(OC)cc1)[N@+]([H])(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2
 0.864 0.830 4 0.86 0.81 0.78 0.86
KB_Leish_18
[H][N+](C)(C)CC[N@@+]([H])(C)Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
 0.861 0.861 1 0.86
KB_Leish_190
[H]N(C(=O)[C@@H](C)N([H])c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(C#N)cc1
 0.854 0.854 1 0.85
KB_Leish_1
[H]O[C@@]12CCCC[C@@H]1[C@@H](c1ccc(OC)cc1)N(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2
 0.852 0.852 1 0.85
KB_Leish_1
[H]O[C@@]12CCCC[C@H]1[C@H](c1ccc(OC)cc1)[N@@+]([H])(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2
 0.852 0.852 1 0.85
KB_Leish_127
[H]N(c1cc(C)cc(C)c1)S(=O)(=O)c1cc(-c2cc(C)n([H])n2)ccc1C
 0.852 0.841 2 0.83 0.85
KB_Leish_182
[H]N(Cc1cccc(C#N)c1)c1ccc(-c2cnn(CC3CC3)c(=O)c2C#N)cc1
 0.845 0.845 1 0.85
KB_Leish_147
[H]N(C(=O)c1ccc([N+](=O)O)s1)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1
 0.838 0.830 2 0.84 0.82
KB_Leish_184
[H]N([H])c1cc(-c2ccc3ncnc(N4CCOCC4)c3c2)cnc1N([H])[H]
 0.835 0.791 3 0.84 0.77 0.76
KB_Leish_188
[H]n1c(CN(C)[C@H]2CCCc3cccnc32)nc2cccc(C(=O)N3CC[N+]([H])(Cc4ccccc4)CC3)c21
 0.834 0.821 3 0.83 0.80 0.82
KB_Leish_110
[H]N(c1cccc(S(C)(=O)=O)c1)c1nccc(N([H])c2noc3ccc(C)cc23)n1
 0.828 0.828 1 0.83
KB_Leish_1
[H]O[C@]12CCCC[C@H]1[C@H](c1ccc(OC)cc1)[N@+]([H])(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2
 0.826 0.826 1 0.83
KB_Leish_102
[H]n1ncc(C)c1[C@H]1CCCN(Cc2nc3ccccc3n2C)C1
 0.826 0.826 1 0.83
KB_Leish_181
[H]N(Cc1ccc(-c2cccs2)cc1)C1CCN(CCn2c(=O)cnc3ccc(OC)nc32)CC1
 0.822 0.795 2 0.82 0.77
KB_Leish_102
[H]n1ncc(C)c1[C@H]1CCCN(Cc2n(C)c3ccccc3[n+]2[H])C1
 0.820 0.788 2 0.82 0.76
KB_Leish_165
[H]N(Cc1ccc2c(c1)OCO2)C(=O)CN(Cc1ccccn1)Cc1ccccn1
 0.816 0.816 1 0.82
KB_Leish_169
[H]N(Cc1csc(-c2cccs2)n1)C(=O)C[N+]([H])(Cc1ccccn1)Cc1ccccn1
 0.816 0.816 1 0.82
KB_Leish_178
[H]N(C(=O)CN1CCN(c2cccc[n+]2[H])CC1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
 0.813 0.797 2 0.81 0.78
KB_Leish_119
[H]N([H])c1nc(C[N@@+]([H])(C)Cc2cccc(OC)c2)nc2sc(C)c(C)c12
 0.812 0.812 1 0.81
KB_Leish_169
[H]N(Cc1csc(-c2cccs2)n1)C(=O)CN(Cc1ccccn1)Cc1ccccn1
 0.812 0.812 1 0.81
KB_Leish_188
[H]n1c(CN(C)[C@H]2CCCc3cccnc32)nc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cccc21
 0.812 0.812 1 0.81
KB_Leish_173
[H]N(CCCC(=O)N([H])c1nc(-c2ccccn2)cs1)C(=O)c1ccc(Cl)cc1
 0.809 0.809 1 0.81
KB_Leish_181
[H]N(Cc1ccc(-c2cccs2)cc1)[C@H]1CC[N@@+]([H])(CCn2c(=O)cnc3ccc(OC)nc32)CC1
 0.806 0.798 2 0.81 0.79
KB_Leish_117
[H][N@@+](C)(Cc1nc2ccccc2n1C(C)C)[C@H](C)c1ccccn1
 0.805 0.805 1 0.80
KB_Leish_188
[H]n1c(C[N@+]([H])(C)[C@@H]2CCCc3cccnc32)nc2cccc(C(=O)N3CC[N+]([H])(Cc4ccccc4)CC3)c21
 0.800 0.771 2 0.74 0.80

Best compound-target hits

The score column is the combined reverse-docking score. The next two columns expose its components: normalized score-estimator and interaction fingerprint.
CompoundTargetExperimentCombinedScore partIFP partIFP modeMetricDock scoreInter normContactsHB
KB_Leish_188
[H]n1c(C[N@@+]([H])(C)[C@@H]2CCCc3cccnc32)nc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cccc21
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.984 1.000 0.956 native_similarity final_rank_score -12.9882 -0.366984 9 3 Pose
KB_Leish_168
[H]N(c1ccc2c(c1)CS(=O)(=O)C2)c1nc(N([H])C(C)(C)C)c2ccn([H])c2[n+]1[H]
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.929 1.000 0.796 native_similarity final_rank_score -20.0834 -0.700853 11 6 Pose
KB_Leish_137
CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccccc3OC)C2)cc1
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.923 1.000 0.781 native_similarity final_rank_score -17.4025 -0.75889 15 9 Pose
KB_Leish_125
[H]N([C@H](c1cc(OC)cc(OC)c1)c1n(C)cc[n+]1[H])S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.922 1.000 0.778 native_similarity final_rank_score -9.68818 -0.460123 12 3 Pose
KB_Leish_168
[H]N(c1ccc2c(c1)CS(=O)(=O)C2)c1nc(N([H])C(C)(C)C)c2ccn([H])c2[n+]1[H]
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.917 1.000 0.762 native_similarity final_rank_score -17.8239 -0.939894 16 11 Pose
KB_Leish_1
[H]O[C@@]12CCCC[C@@H]1[C@H](c1ccc(OC)cc1)[N@@+]([H])(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.913 0.994 0.763 native_similarity final_rank_score -14.3137 -0.459657 13 2 Pose
KB_Leish_139
[H]N(c1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccc(OC)c(OC)c3)C2)cc1)S(C)(=O)=O
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.912 1.000 0.748 native_similarity final_rank_score -13.1265 -0.690502 15 12 Pose
KB_Leish_139
[H]N(c1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccc(OC)c(OC)c3)C2)cc1)S(C)(=O)=O
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.899 1.000 0.713 native_similarity final_rank_score -15.9242 -0.706863 14 7 Pose
KB_Leish_101
[H]N(c1ccc(C)cn1)c1nc([C@H]2CCC[N@+]2([H])Cc2ccn([H])n2)cs1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.898 1.000 0.710 native_similarity final_rank_score -16.5271 -0.627171 11 5 Pose
KB_Leish_175
[H]N([H])c1nc(C[N+]([H])([H])[C@H](c2nc3ccccc3n2[H])C(C)C)nc(N([H])c2ccc(C)cc2)n1
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.894 1.000 0.698 native_similarity final_rank_score -29.0726 -1.15574 19 6 Pose
KB_Leish_114
[H]N(c1ccc(OC)c(S(C)(=O)=O)c1)c1nccc(N(C)c2c3cccc(F)c3nn2[H])n1
 T07
native IFP available
 T07
dockmulti_91311c650f2e_T07
 0.890 1.000 0.687 native_similarity final_rank_score -42.2073 -0.993348 20 3 Pose
KB_Leish_101
[H]N(c1ccc(C)cn1)c1nc([C@H]2CCC[N@+]2([H])Cc2ccn([H])n2)cs1
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.887 1.000 0.677 native_similarity final_rank_score -23.8342 -0.883699 20 2 Pose
KB_Leish_101
[H]N(c1ccc(C)cn1)c1nc([C@H]2CCC[N@+]2([H])Cc2ccn([H])n2)cs1
 T11
native IFP available
 T11
dockmulti_91311c650f2e_T11
 0.886 1.000 0.676 native_similarity final_rank_score -27.4014 -1.05673 13 8 Pose
KB_Leish_175
[H]N([H])c1nc(C[N+]([H])([H])[C@@H](c2nc3ccccc3n2[H])C(C)C)nc(N([H])c2ccc(C)cc2)n1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.886 1.000 0.673 native_similarity final_rank_score -19.9839 -0.844218 19 2 Pose
KB_Leish_114
[H]N(c1ccc(OC)c(S(C)(=O)=O)c1)c1nc(N(C)c2nn([H])c3c(F)cccc23)cc[n+]1[H]
 T13
native IFP available
 T13
dockmulti_91311c650f2e_T13
 0.877 1.000 0.648 native_similarity final_rank_score -39.9658 -0.825648 21 9 Pose
KB_Leish_168
[H]N(c1ccc2c(c1)CS(=O)(=O)C2)c1nc(N([H])C(C)(C)C)c2ccn([H])c2[n+]1[H]
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.876 1.000 0.645 native_similarity final_rank_score -31.6353 -1.30307 14 6 Pose
KB_Leish_114
[H]N(c1ccc(OC)c(S(C)(=O)=O)c1)c1nccc(N(C)c2c3cccc(F)c3nn2[H])n1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.874 1.000 0.639 native_similarity final_rank_score -37.3379 -0.81296 18 2 Pose
KB_Leish_188
[H]n1c(C[N@@+]([H])(C)[C@@H]2CCCc3cccnc32)nc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cccc21
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.874 1.000 0.639 native_similarity final_rank_score -21.2297 -0.642205 18 1 Pose
KB_Leish_178
[H]N(C(=O)CN1CCN(c2ccccn2)CC1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.874 1.000 0.639 native_similarity final_rank_score -22.0656 -0.752142 18 1 Pose
Z19456393
COc1ccc(C2=NC[C@H](CSc3nnc(-c4ccc5c(c4)OCO5)o3)S2)cc1
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 0.873 1.000 0.639 native_similarity final_rank_score -19.7942 -0.779382 19 3 Pose
KB_Leish_102
[H]n1cc(C)c([C@@H]2CCC[N@+]([H])(Cc3nc4ccccc4n3C)C2)n1
 T07
native IFP available
 T07
dockmulti_91311c650f2e_T07
 0.873 1.000 0.636 native_similarity final_rank_score -27.4262 -1.30464 14 6 Pose
KB_Leish_175
[H]N([H])c1nc(CN([H])[C@@H](c2nc3ccccc3n2[H])C(C)C)nc(N([H])c2ccc(C)cc2)n1
 T07
native IFP available
 T07
dockmulti_91311c650f2e_T07
 0.866 1.000 0.617 native_similarity final_rank_score -21.1088 -0.957929 18 3 Pose
KB_Leish_1
[H]O[C@]12CCCC[C@@H]1[C@H](c1ccc(OC)cc1)[N@+]([H])(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.864 1.000 0.612 native_similarity final_rank_score -17.6869 -0.515741 13 5 Pose
KB_Leish_18
[H][N+](C)(C)CC[N@@+]([H])(C)Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
 T07
native IFP available
 T07
dockmulti_91311c650f2e_T07
 0.861 1.000 0.603 native_similarity final_rank_score -24.9865 -1.05275 17 2 Pose
KB_Leish_1
[H]O[C@]12CCCC[C@@H]1[C@H](c1ccc(OC)cc1)[N@+]([H])(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.860 0.976 0.644 native_similarity final_rank_score -22.3497 -0.730999 19 2 Pose
KB_Leish_190
[H]N(C(=O)[C@@H](C)N([H])c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(C#N)cc1
 T12
native IFP available
 T12
dockmulti_91311c650f2e_T12
 0.854 1.000 0.584 native_similarity final_rank_score -26.1509 -0.945595 17 8 Pose
KB_Leish_1
[H]O[C@@]12CCCC[C@@H]1[C@@H](c1ccc(OC)cc1)N(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2
 T11
native IFP available
 T11
dockmulti_91311c650f2e_T11
 0.852 0.977 0.620 native_similarity final_rank_score -22.1999 -0.722877 14 3 Pose
KB_Leish_1
[H]O[C@@]12CCCC[C@H]1[C@H](c1ccc(OC)cc1)[N@@+]([H])(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.852 1.000 0.577 native_similarity final_rank_score -14.4509 -0.528577 15 0 Pose
KB_Leish_127
[H]N(c1cc(C)cc(C)c1)S(=O)(=O)c1cc(-c2cc(C)n([H])n2)ccc1C
 T07
native IFP available
 T07
dockmulti_91311c650f2e_T07
 0.852 1.000 0.576 native_similarity final_rank_score -27.1162 -1.16311 14 3 Pose
Z19456393
COc1ccc(C2=NC[C@H](CSc3nnc(-c4ccc5c(c4)OCO5)o3)S2)cc1
 T07
native IFP available
 T07
dockmulti_91311c650f2e_T07
 0.850 1.000 0.573 native_similarity final_rank_score -23.5022 -0.872658 15 2 Pose
KB_Leish_182
[H]N(Cc1cccc(C#N)c1)c1ccc(-c2cnn(CC3CC3)c(=O)c2C#N)cc1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.845 1.000 0.558 native_similarity final_rank_score -26.8689 -0.89736 17 4 Pose
KB_Leish_178
[H]N(C(=O)CN1CCN(c2ccccn2)CC1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
 T13
native IFP available
 T13
dockmulti_91311c650f2e_T13
 0.841 1.000 0.545 native_similarity final_rank_score -27.3923 -0.830273 20 6 Pose
KB_Leish_175
[H]N([H])c1nc(C[N+]([H])([H])[C@@H](c2nc3ccccc3n2[H])C(C)C)nc(N([H])c2ccc(C)cc2)n1
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 0.838 1.000 0.539 native_similarity final_rank_score -17.9194 -0.785771 19 6 Pose
KB_Leish_147
[H]N(C(=O)c1ccc([N+](=O)O)s1)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 0.838 1.000 0.539 native_similarity final_rank_score -16.4845 -0.790739 19 1 Pose
KB_Leish_188
[H]n1c(C[N@@+]([H])(C)[C@@H]2CCCc3cccnc32)nc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cccc21
 T07
native IFP available
 T07
dockmulti_91311c650f2e_T07
 0.838 1.000 0.537 native_similarity final_rank_score -17.9593 -0.559793 16 0 Pose
KB_Leish_184
[H]N([H])c1cc(-c2ccc3ncnc(N4CCOCC4)c3c2)cnc1N([H])[H]
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.835 1.000 0.529 native_similarity final_rank_score -33.26 -1.37021 17 8 Pose
KB_Leish_188
[H]n1c(CN(C)[C@H]2CCCc3cccnc32)nc2cccc(C(=O)N3CC[N+]([H])(Cc4ccccc4)CC3)c21
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.834 1.000 0.524 native_similarity final_rank_score -26.5211 -0.739118 18 1 Pose
KB_Leish_127
[H]N(c1cc(C)cc(C)c1)S(=O)(=O)c1cc(-c2cc(C)n([H])n2)ccc1C
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 0.831 1.000 0.518 native_similarity final_rank_score -21.0599 -0.9254 16 3 Pose
KB_Leish_110
[H]N(c1cccc(S(C)(=O)=O)c1)c1nccc(N([H])c2noc3ccc(C)cc23)n1
 T07
native IFP available
 T07
dockmulti_91311c650f2e_T07
 0.828 1.000 0.508 native_similarity final_rank_score -30.7137 -1.09263 16 4 Pose
KB_Leish_1
[H]O[C@]12CCCC[C@H]1[C@H](c1ccc(OC)cc1)[N@+]([H])(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.826 0.956 0.584 native_similarity final_rank_score -19.3003 -0.69989 19 1 Pose
KB_Leish_102
[H]n1ncc(C)c1[C@H]1CCCN(Cc2nc3ccccc3n2C)C1
 T04
native IFP available
 T04
dockmulti_91311c650f2e_T04
 0.826 1.000 0.502 native_similarity final_rank_score -21.8784 -1.10872 12 2 Pose
KB_Leish_188
[H]n1c(CN(C)[C@H]2CCCc3cccnc32)nc2cccc(C(=O)N3CC[N+]([H])(Cc4ccccc4)CC3)c21
 T11
native IFP available
 T11
dockmulti_91311c650f2e_T11
 0.824 1.000 0.498 native_similarity final_rank_score -19.598 -0.662156 19 1 Pose
KB_Leish_181
[H]N(Cc1ccc(-c2cccs2)cc1)C1CCN(CCn2c(=O)cnc3ccc(OC)nc32)CC1
 T11
native IFP available
 T11
dockmulti_91311c650f2e_T11
 0.822 1.000 0.492 native_similarity final_rank_score -20.618 -0.668115 20 2 Pose
KB_Leish_147
[H]N(C(=O)c1ccc([N+](=O)O)s1)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1
 T07
native IFP available
 T07
dockmulti_91311c650f2e_T07
 0.821 1.000 0.488 native_similarity final_rank_score -25.8842 -0.946784 16 1 Pose
KB_Leish_102
[H]n1ncc(C)c1[C@H]1CCCN(Cc2n(C)c3ccccc3[n+]2[H])C1
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.820 1.000 0.487 native_similarity final_rank_score -22.8779 -1.06042 16 4 Pose
KB_Leish_175
[H]N([H])c1nc(C[N+]([H])([H])[C@@H](c2nc3ccccc3n2[H])C(C)C)nc(N([H])c2ccc(C)cc2)n1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.820 1.000 0.485 native_similarity final_rank_score -25.5014 -0.791061 15 6 Pose
KB_Leish_137
CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccccc3OC)C2)cc1
 T11
native IFP available
 T11
dockmulti_91311c650f2e_T11
 0.818 1.000 0.480 native_similarity final_rank_score -15.8731 -0.612731 12 4 Pose
KB_Leish_165
[H]N(Cc1ccc2c(c1)OCO2)C(=O)CN(Cc1ccccn1)Cc1ccccn1
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 0.816 1.000 0.475 native_similarity final_rank_score -18.0974 -0.725508 17 0 Pose
KB_Leish_169
[H]N(Cc1csc(-c2cccs2)n1)C(=O)C[N+]([H])(Cc1ccccn1)Cc1ccccn1
 T07
native IFP available
 T07
dockmulti_91311c650f2e_T07
 0.816 1.000 0.473 native_similarity final_rank_score -24.1241 -0.978311 15 1 Pose
KB_Leish_178
[H]N(C(=O)CN1CCN(c2cccc[n+]2[H])CC1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.813 1.000 0.466 native_similarity final_rank_score -23.0351 -0.675037 14 2 Pose
KB_Leish_175
[H]N([H])c1nc(CN([H])[C@@H](c2nc3ccccc3n2[H])C(C)C)nc(N([H])c2ccc(C)cc2)n1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.813 1.000 0.465 native_similarity final_rank_score -19.5177 -0.638684 8 10 Pose
KB_Leish_119
[H]N([H])c1nc(C[N@@+]([H])(C)Cc2cccc(OC)c2)nc2sc(C)c(C)c12
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 0.812 1.000 0.464 native_similarity final_rank_score -15.332 -0.942234 18 1 Pose
KB_Leish_169
[H]N(Cc1csc(-c2cccs2)n1)C(=O)CN(Cc1ccccn1)Cc1ccccn1
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 0.812 1.000 0.464 native_similarity final_rank_score -15.6916 -0.792312 18 1 Pose
KB_Leish_188
[H]n1c(CN(C)[C@H]2CCCc3cccnc32)nc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cccc21
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.812 1.000 0.464 native_similarity final_rank_score -25.4199 -0.746918 18 2 Pose
KB_Leish_1
[H]O[C@]12CCCC[C@@H]1[C@H](c1ccc(OC)cc1)[N@+]([H])(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.812 0.966 0.525 native_similarity final_rank_score -19.6272 -0.902159 18 4 Pose
KB_Leish_173
[H]N(CCCC(=O)N([H])c1nc(-c2ccccn2)cs1)C(=O)c1ccc(Cl)cc1
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 0.809 1.000 0.454 native_similarity final_rank_score -20.4173 -0.916872 19 0 Pose
KB_Leish_175
[H]N([H])c1nc(CN([H])[C@@H](c2nc3ccccc3n2[H])C(C)C)nc(N([H])c2ccc(C)cc2)n1
 T14
native IFP available
 T14
dockmulti_91311c650f2e_T14
 0.807 1.000 0.449 native_similarity final_rank_score -16.2267 -0.59075 13 4 Pose
KB_Leish_181
[H]N(Cc1ccc(-c2cccs2)cc1)[C@H]1CC[N@@+]([H])(CCn2c(=O)cnc3ccc(OC)nc32)CC1
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.806 1.000 0.445 native_similarity final_rank_score -16.8235 -0.753649 20 2 Pose
KB_Leish_102
[H]n1cc(C)c([C@@H]2CCC[N@+]([H])(Cc3nc4ccccc4n3C)C2)n1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.805 1.000 0.443 native_similarity final_rank_score -18.9506 -0.90001 9 3 Pose
KB_Leish_117
[H][N@@+](C)(Cc1nc2ccccc2n1C(C)C)[C@H](C)c1ccccn1
 T04
native IFP available
 T04
dockmulti_91311c650f2e_T04
 0.805 1.000 0.442 native_similarity final_rank_score -17.1098 -0.906609 12 0 Pose
KB_Leish_188
[H]n1c(CN(C)[C@H]2CCCc3cccnc32)nc2cccc(C(=O)N3CC[N+]([H])(Cc4ccccc4)CC3)c21
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.804 1.000 0.441 native_similarity final_rank_score -11.6152 -0.412866 14 2 Pose
KB_Leish_139
[H]N(c1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccc(OC)c(OC)c3)C2)cc1)S(C)(=O)=O
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.804 1.000 0.440 native_similarity final_rank_score -17.6195 -0.64754 16 2 Pose
KB_Leish_175
[H]N([H])c1nc(C[N+]([H])([H])[C@@H](c2nc3ccccc3n2[H])C(C)C)nc(N([H])c2ccc(C)cc2)n1
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.802 1.000 0.433 native_similarity final_rank_score -21.1874 -0.749907 17 2 Pose
KB_Leish_188
[H]n1c(C[N@+]([H])(C)[C@@H]2CCCc3cccnc32)nc2cccc(C(=O)N3CC[N+]([H])(Cc4ccccc4)CC3)c21
 T13
native IFP available
 T13
dockmulti_91311c650f2e_T13
 0.800 1.000 0.429 native_similarity final_rank_score -25.9193 -0.604065 18 4 Pose
KB_Leish_123
O=C(c1ccc(O)c(Cl)c1)N1CCN(c2cnccn2)CC1
 T04
native IFP available
 T04
dockmulti_91311c650f2e_T04
 0.799 1.000 0.425 native_similarity final_rank_score -24.8537 -1.05822 11 2 Pose
KB_Leish_188
[H]n1c(CN(C)[C@@H]2CCCc3cccnc32)nc2cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c21
 T14
native IFP available
 T14
dockmulti_91311c650f2e_T14
 0.797 1.000 0.420 native_similarity final_rank_score -17.4059 -0.473411 14 2 Pose
KB_Leish_187
[H]N(C(=O)Cc1cc(Cl)ccc1OC)c1nc(-c2ccccn2)nn1[H]
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.795 1.000 0.413 native_similarity final_rank_score -22.4414 -1.07845 16 6 Pose
KB_Leish_189
[H]O[C@H]1C[N@+]([H])(CCc2c(F)cnc3ccc(OC)nc23)CC[C@H]1N([H])C(=O)c1cc2c(s1)CCC2
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.793 1.000 0.410 native_similarity final_rank_score -14.8092 -0.479893 11 4 Pose
KB_Leish_181
[H]N(Cc1ccc(-c2cccs2)cc1)[C@H]1CC[N@@+]([H])(CCn2c(=O)cnc3ccc(OC)nc32)CC1
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.791 1.000 0.402 native_similarity final_rank_score -19.3277 -0.648268 16 1 Pose
KB_Leish_189
[H]O[C@H]1C[N@+]([H])(CCc2c(F)cnc3ccc(OC)nc23)CC[C@H]1N([H])C(=O)c1cc2c(s1)CCC2
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.790 1.000 0.400 native_similarity final_rank_score -17.5736 -0.608498 12 4 Pose
KB_Leish_188
[H]n1c(C[N@@+]([H])(C)[C@H]2CCCc3cccnc32)nc2c(C(=O)N3CC[N+]([H])(Cc4ccccc4)CC3)cccc21
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.789 1.000 0.397 native_similarity final_rank_score -16.3032 -0.630705 15 2 Pose
Z19456393
COc1ccc(C2=NC[C@H](CSc3nnc(-c4ccc5c(c4)OCO5)o3)S2)cc1
 T11
native IFP available
 T11
dockmulti_91311c650f2e_T11
 0.787 1.000 0.392 native_similarity final_rank_score -22.0967 -0.770045 17 4 Pose
KB_Leish_176
[H]N([H])c1ncc(-c2ccc(N([H])C(C)=O)cc2)cc1-c1nc2ccc(F)cc2n1[H]
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.784 1.000 0.383 native_similarity final_rank_score -26.6413 -0.921491 15 4 Pose
KB_Leish_1
[H]O[C@]12CCCC[C@@H]1[C@H](c1ccc(OC)cc1)[N@+]([H])(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2
 T14
native IFP available
 T14
dockmulti_91311c650f2e_T14
 0.783 1.000 0.379 native_similarity final_rank_score -19.5022 -0.687016 16 3 Pose
KB_Leish_125
[H]N([C@H](c1cc(OC)cc(OC)c1)c1n(C)cc[n+]1[H])S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.782 1.000 0.378 native_similarity final_rank_score -15.4348 -0.630156 14 4 Pose
KB_Leish_188
[H]n1c(C[N@@+]([H])(C)[C@@H]2CCCc3cccnc32)nc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cccc21
 T18
native IFP available
 T18
dockmulti_91311c650f2e_T18
 0.780 1.000 0.373 native_similarity final_rank_score -22.122 -0.531814 12 2 Pose
KB_Leish_178
[H]N(C(=O)CN1CCN(c2cccc[n+]2[H])CC1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
 T18
native IFP available
 T18
dockmulti_91311c650f2e_T18
 0.780 1.000 0.373 native_similarity final_rank_score -22.7227 -0.694866 12 2 Pose
KB_Leish_138
[H]N(c1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccccc3OC)C2)cc1)S(C)(=O)=O
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.779 1.000 0.369 native_similarity final_rank_score -15.5545 -0.591616 8 3 Pose
KB_Leish_181
[H][N+]([H])(Cc1ccc(-c2cccs2)cc1)[C@H]1CC[N@+]([H])(CCn2c(=O)cnc3ccc(OC)nc32)CC1
 T07
native IFP available
 T07
dockmulti_91311c650f2e_T07
 0.779 1.000 0.368 native_similarity final_rank_score -27.4083 -0.749554 12 2 Pose
Z57514561
[H]N(c1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccccc3OC)C2)cc1)S(C)(=O)=O
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.777 1.000 0.362 native_similarity final_rank_score -15.4953 -0.634898 13 8 Pose
KB_Leish_184
[H]N([H])c1cc(-c2ccc3ncnc(N4CCOCC4)c3c2)cnc1N([H])[H]
 T14
native IFP available
 T14
dockmulti_91311c650f2e_T14
 0.774 1.000 0.356 native_similarity final_rank_score -21.2317 -0.908428 10 5 Pose
KB_Leish_181
[H]N(Cc1ccc(-c2cccs2)cc1)C1CCN(CCn2c(=O)cnc3ccc(OC)nc32)CC1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.769 1.000 0.339 native_similarity final_rank_score -19.9468 -0.719235 19 4 Pose
KB_Leish_1
[H]O[C@@]12CCCC[C@@H]1[C@H](c1ccc(OC)cc1)[N@@+]([H])(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.766 1.000 0.331 native_similarity final_rank_score -15.3502 -0.582249 13 3 Pose
KB_Leish_184
[H]N([H])c1cc(-c2ccc3ncnc(N4CCOCC4)c3c2)cnc1N([H])[H]
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.763 1.000 0.322 native_similarity final_rank_score -21.1334 -0.924921 14 4 Pose
KB_Leish_102
[H]n1ncc(C)c1[C@H]1CCCN(Cc2n(C)c3ccccc3[n+]2[H])C1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.756 1.000 0.302 native_similarity final_rank_score -20.4299 -0.878717 14 2 Pose
KB_Leish_188
[H]n1c(C[N@@+]([H])(C)[C@H]2CCCc3cccnc32)nc2c(C(=O)N3CC[N+]([H])(Cc4ccccc4)CC3)cccc21
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.749 1.000 0.283 native_similarity final_rank_score -15.8791 -0.496563 12 2 Pose
KB_Leish_139
[H]N(c1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccc(OC)c(OC)c3)C2)cc1)S(C)(=O)=O
 T11
native IFP available
 T11
dockmulti_91311c650f2e_T11
 0.749 1.000 0.283 native_similarity final_rank_score -15.6926 -0.583201 18 4 Pose
KB_Leish_168
[H]N(c1ccc2c(c1)CS(=O)(=O)C2)c1nc(N([H])C(C)(C)C)c2ccn([H])c2[n+]1[H]
 T14
native IFP available
 T14
dockmulti_91311c650f2e_T14
 0.748 1.000 0.280 native_similarity final_rank_score -16.1757 -0.803543 12 4 Pose
KB_Leish_188
[H]n1c(C[N@+]([H])(C)[C@@H]2CCCc3cccnc32)nc2cccc(C(=O)N3CC[N+]([H])(Cc4ccccc4)CC3)c21
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.743 1.000 0.265 native_similarity final_rank_score -23.9027 -0.635297 12 0 Pose
KB_Leish_175
[H]N([H])c1nc(CN([H])[C@H](c2nc3ccccc3n2[H])C(C)C)nc(N([H])c2ccc(C)cc2)n1
 T19
native IFP available
 T19
dockmulti_91311c650f2e_T19
 0.738 1.000 0.253 native_similarity final_rank_score -32.0555 -1.0219 23 4 Pose
KB_Leish_101
[H]N(c1ccc(C)cn1)c1nc([C@@H]2CCC[N@@+]2([H])Cc2ccn([H])n2)cs1
 T19
native IFP available
 T19
dockmulti_91311c650f2e_T19
 0.733 1.000 0.238 native_similarity final_rank_score -33.262 -1.21782 19 5 Pose