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
Reset
40 compounds in matrix 240 best compound-target hits listed 19 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 T02T03T04T06T07T08T09T10T11T12T13T14T15T16T17T18T19T20T21
1NJJ
[H]O[C@@]1(C([H])([H])[H])C([H])([H])O[C@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])O[C@]([H])([C@@]([H])(O[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])[N+]([H])([H])[H])[C@@]([H])([N+]([H])([H])[H])C([H])([H])[C@@]2([H])[N+]([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])[N+]([H])([H])C([H])([H])[H]
 1.000 1.000 1 1.00
2WOV
[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2C([H])=C([H])C([H])([H])C(C(=O)N([H])[H])=C2[H])O[C@]1([H])C([H])([H])O[P@]([O])(=O)O[P@@]([O])(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)[C@]([H])(OP([O])([O])=O)[C@]1([H])O[H]
 1.000 1.000 1 1.00
3CL9
[H]C1=C(C([H])([H])N(c2c([H])c([H])c(C(=O)N([H])[C@]([H])(C([O])=O)C([H])([H])C([H])([H])C([O])=O)c([H])c2[H])C([H])([H])[H])[N]C2=C(N([H])[H])N=C(N([H])[H])N([H])C2=N1
 1.000 1.000 1 1.00
3CL9
[H]c1nc2nc(N([H])[H])nc(N([H])[H])c2nc1C([H])([H])N(c1c([H])c([H])c(C(=O)N([H])[C@]([H])(C([O])=O)C([H])([H])C([H])([H])C([O])=O)c([H])c1[H])C([H])([H])[H]
 1.000 1.000 1 1.00
5OL0
[H][N][C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])([C]=O)C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+]([H])([H])[H])C([H])([H])c1c([H])nc([H])n1[H]
 1.000 1.000 1 1.00
5S9T
[H]O[C@@]1([H])C([H])([H])N(C(=O)c2oc([H])c([H])c2[H])[C@]([H])(C(=O)OC([H])([H])[H])C1([H])[H]
 1.000 1.000 1 1.00
5SD8
[H]c1c([H])c([H])c(C([H])([H])[C@]([H])(C([O])=O)C([H])(F)F)c(OC([H])([H])C([H])([H])C([H])([H])Oc2c(N([H])[H])nc(N([H])[H])nc2C([H])([H])C([H])([H])[H])c1[H]
 1.000 1.000 1 1.00
6FXS
[H]O[C@@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])C([H])=O)[C@]([H])(O[H])C([H])([H])OP([O])([O])=O
 1.000 1.000 2 1.00 1.00
6FXW
[H]O[C@@]([H])([C@@]([H])(O[H])[C@@]([H])(O[H])C([H])=O)[C@]([H])(O[H])C([H])([H])OP([O])([O])=O
 1.000 1.000 1 1.00
7PXX
[H]c1nc2nc(N([H])[H])n([H])c(=O)c2nc1C([H])([H])N([H])c1c([H])c([H])c(C(=O)N([H])[C@]([H])(C([O])=O)C([H])([H])C([H])([H])C([O])=O)c([H])c1[H]
 1.000 1.000 1 1.00
8RHT
[H]c1c2c(c([H])c(C([H])([H])[H])c1C([H])([H])[H])N1[C](N=C(N([H])[H])N([H])C1(C([H])([H])[H])C([H])([H])[H])N2[H]
 1.000 1.000 1 1.00
9IFH
[H]c1c([H])c([H])c(N([H])C(=O)N2C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])c([H])c1[H]
 1.000 1.000 1 1.00
OHD_Leishmania_127
[H]OCCCN(Cc1cnc2nc(N([H])[H])nc(N([H])[H])c2n1)c1ccc(C(=O)N2CCC(C(=O)OC)CC2)cc1
 1.000 0.958 4 0.95 1.00 0.97 0.92
KB_Leish_41
[H]N(CC[N+]([H])([H])[H])c1ccc(-c2ccnc(N([H])c3cccc(CN4CCOCC4)c3)n2)cc1C#N
 0.984 0.984 1 0.98
KB_Leish_40
[H]N(CC[N+]([H])([H])[H])c1ccc(-c2ccnc(N([H])c3cccc(C[N+]([H])(C)C)c3)n2)cc1C#N
 0.984 0.909 2 0.83 0.98
Z45875055
[H]N(Cc1ccccc1)C(=S)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
 0.984 0.904 2 0.82 0.98
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
NMT-TY0975
[H]N([H])c1nc(SCC(=O)O)n([H])c(=O)c1N([H])S(=O)(=O)c1ccccc1
 0.981 0.981 1 0.98
NMT-TY0823
[H]N([H])c1nc(N([H])[H])c(N([H])S(=O)(=O)c2ccccc2)c(N([H])[H])n1
 0.977 0.887 3 0.98 0.92 0.77
OHD_Babesia_62
[H]N([H])c1nc(N([H])[H])c2c(Cl)c(CN([H])c3cc(OC)ccc3OC)ccc2n1
 0.974 0.922 2 0.87 0.97
Z56857258
[H]N(C[C@H]1CCCO1)C(=O)c1sc2nc3c(c(-c4ccco4)c2c1N([H])[H])CC/C3=C\c1ccco1
 0.972 0.972 1 0.97
ulfkktlib_1382
[H]N(CC(=O)N1CC(=O)/C(=C\N([H])c2nn([H])c3ccccc23)C1=O)C(=O)OCc1ccccc1
 0.972 0.972 1 0.97
KB_HAT_90
[H]O[C@H](C)c1c2nc(-c3nonc3N([H])[H])n(CC)c2c(O[C@H](C[N+]([H])([H])[H])c2ccccc2)c[n+]1[H]
 0.972 0.933 2 0.89 0.97
TC179
[H]O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)c5ncc(-c6ccccc6)o5)[C@@]4(C)CC[C@@H]32)C1
 0.972 0.915 2 0.86 0.97
KB_HAT_116
[H]O[C@H]1CC[C@H](N([H])c2ncc(Br)c(N([H])c3cccc4c3C(=O)N([H])C4)n2)CC1
 0.972 0.906 4 0.85 0.89 0.97 0.92
Z56891526
[H]Oc1ccc(/C=N/n2c(C)cs/c2=[N+](/[H])C)c(O)c1O[H]
 0.972 0.895 2 0.82 0.97
Z1924722291
[H]n1nc(O)[n+](-c2ccc(-c3ccc4occc4c3)cc2)c1C[C@@H]1CCN(C(=O)C2CC2)C1
 0.972 0.894 2 0.82 0.97
Z17094078
[H]N(C(=O)COC(=O)c1ccc2c(c1)c(C)c(C)n2[H])c1cccc(S(=O)(=O)N([H])[H])c1
 0.972 0.887 2 0.80 0.97
KB_Leish_48
[H]N(Cc1ccc(Cl)cc1)c1nc(-c2nc(C)n([H])n2)c(O)c2ncccc12
 0.972 0.859 7 0.84 0.87 0.89 0.83 0.84 0.77 0.97
Z31287542
[H]N(/C=C1/C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21)N([H])C(=O)[C@H]1COc2ccccc2O1
 0.972 0.841 4 0.83 0.76 0.80 0.97
OHD_TB2021_30
[H]N([H])C(N([H])c1ccc2nc(-c3cccc4cnccc34)n([H])c2c1)=[N+]([H])[H]
 0.972 0.836 4 0.82 0.81 0.75 0.97
NMT-TY0573
[H]N(C/C(O)=N/S(=O)(=O)c1ccc(N([H])C(C)=O)cc1)c1cn([H])c(=O)n([H])c1=O
 0.969 0.917 4 0.89 0.87 0.93 0.97
Z18509545
[H]N(Cc1ccc2c(c1)OCO2)C(=O)[C@@H](C)N1c2cccc3cccc(c23)S1(=O)=O
 0.967 0.857 4 0.82 0.78 0.86 0.97
Z104482518
[H]OC(=O)CCc1cn([H])c2ccccc12
 0.966 0.966 1 0.97
OHD_TB2022_22
[H]N([H])c1nc(N([H])[H])c2nc(C[N@+]([H])(C)Cc3ccc(Oc4ccc(OC)cc4)cc3)cnc2n1
 0.966 0.924 4 0.97 0.91 0.91 0.91
NMT-TY0543
[H]N([H])c1nc(N([H])[H])c(NS(=O)(=O)c2ccc([N+](=O)O)cc2)c(N([H])[H])n1
 0.965 0.939 2 0.97 0.91
Z49620451
[H]Oc1ccc(/C=N/N=C(/C(=O)c2ccccc2)c2ccccc2)c(O[H])c1O[H]
 0.964 0.824 4 0.84 0.96 0.76 0.73
NMT-TY0411
[H]N([H])c1cccc(S(=O)(=O)N([H])c2c(N([H])[H])nc(=S)n([H])c2O)c1
 0.963 0.858 7 0.77 0.91 0.90 0.81 0.76 0.90 0.96
Z19402850
[H]N(C)C(=O)N([H])C(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2
 0.962 0.962 1 0.96
KB_chagas_52
[H]O[C@H]1CN(C[C@@H](O[H])c2ccnc3ccc(OC)nc23)CC[C@@H]1N([H])C(=O)c1ccc(Br)cc1
 0.962 0.923 2 0.88 0.96

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
9IFH
[H]c1c([H])c([H])c(N([H])C(=O)N2C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])c([H])c1[H]
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 1.000 - 1.000 native_similarity - - - 8 2 Pose
5S9T
[H]O[C@@]1([H])C([H])([H])N(C(=O)c2oc([H])c([H])c2[H])[C@]([H])(C(=O)OC([H])([H])[H])C1([H])[H]
 T17
native IFP available
 T17
dockmulti_91311c650f2e_T17
 1.000 - 1.000 native_similarity - - - 13 5 Pose
6FXS
[H]O[C@@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])C([H])=O)[C@]([H])(O[H])C([H])([H])OP([O])([O])=O
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 1.000 - 1.000 native_similarity - - - 14 16 Pose
1NJJ
[H]O[C@@]1(C([H])([H])[H])C([H])([H])O[C@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])O[C@]([H])([C@@]([H])(O[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])[N+]([H])([H])[H])[C@@]([H])([N+]([H])([H])[H])C([H])([H])[C@@]2([H])[N+]([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])[N+]([H])([H])C([H])([H])[H]
 T14
native IFP available
 T14
dockmulti_91311c650f2e_T14
 1.000 - 1.000 native_similarity - - - 15 7 Pose
6FXS
[H]O[C@@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])C([H])=O)[C@]([H])(O[H])C([H])([H])OP([O])([O])=O
 T12
native IFP available
 T12
dockmulti_91311c650f2e_T12
 1.000 - 1.000 native_similarity - - - 16 16 Pose
6FXW
[H]O[C@@]([H])([C@@]([H])(O[H])[C@@]([H])(O[H])C([H])=O)[C@]([H])(O[H])C([H])([H])OP([O])([O])=O
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 1.000 - 1.000 native_similarity - - - 17 16 Pose
5OL0
[H][N][C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])([C]=O)C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+]([H])([H])[H])C([H])([H])c1c([H])nc([H])n1[H]
 T11
native IFP available
 T11
dockmulti_91311c650f2e_T11
 1.000 - 1.000 native_similarity - - - 18 5 Pose
7PXX
[H]c1nc2nc(N([H])[H])n([H])c(=O)c2nc1C([H])([H])N([H])c1c([H])c([H])c(C(=O)N([H])[C@]([H])(C([O])=O)C([H])([H])C([H])([H])C([O])=O)c([H])c1[H]
 T04
native IFP available
 T04
dockmulti_91311c650f2e_T04
 1.000 - 1.000 native_similarity - - - 19 8 Pose
OHD_Leishmania_127
[H]OCCCN(Cc1cnc2nc(N([H])[H])nc(N([H])[H])c2n1)c1ccc(C(=O)N2CCC(C(=O)OC)CC2)cc1
 T07
native IFP available
 T07
dockmulti_91311c650f2e_T07
 1.000 - 1.000 native_similarity - - - 19 6 Pose
3CL9
[H]C1=C(C([H])([H])N(c2c([H])c([H])c(C(=O)N([H])[C@]([H])(C([O])=O)C([H])([H])C([H])([H])C([O])=O)c([H])c2[H])C([H])([H])[H])[N]C2=C(N([H])[H])N=C(N([H])[H])N([H])C2=N1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 1.000 - 1.000 native_similarity - - - 20 9 Pose
5SD8
[H]c1c([H])c([H])c(C([H])([H])[C@]([H])(C([O])=O)C([H])(F)F)c(OC([H])([H])C([H])([H])C([H])([H])Oc2c(N([H])[H])nc(N([H])[H])nc2C([H])([H])C([H])([H])[H])c1[H]
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 1.000 - 1.000 native_similarity - - - 21 5 Pose
8RHT
[H]c1c2c(c([H])c(C([H])([H])[H])c1C([H])([H])[H])N1[C](N=C(N([H])[H])N([H])C1(C([H])([H])[H])C([H])([H])[H])N2[H]
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 1.000 - 1.000 native_similarity - - - 21 6 Pose
3CL9
[H]c1nc2nc(N([H])[H])nc(N([H])[H])c2nc1C([H])([H])N(c1c([H])c([H])c(C(=O)N([H])[C@]([H])(C([O])=O)C([H])([H])C([H])([H])C([O])=O)c([H])c1[H])C([H])([H])[H]
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 1.000 - 1.000 native_similarity - - - 21 9 Pose
2WOV
[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2C([H])=C([H])C([H])([H])C(C(=O)N([H])[H])=C2[H])O[C@]1([H])C([H])([H])O[P@]([O])(=O)O[P@@]([O])(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)[C@]([H])(OP([O])([O])=O)[C@]1([H])O[H]
 T19
native IFP available
 T19
dockmulti_91311c650f2e_T19
 1.000 - 1.000 native_similarity - - - 27 16 Pose
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
Z45875055
[H]N(Cc1ccccc1)C(=S)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.984 1.000 0.956 native_similarity final_rank_score -16.4695 -0.594773 9 3 Pose
KB_Leish_40
[H]N(CC[N+]([H])([H])[H])c1ccc(-c2ccnc(N([H])c3cccc(C[N+]([H])(C)C)c3)n2)cc1C#N
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.984 1.000 0.956 native_similarity final_rank_score -20.7511 -0.624338 9 5 Pose
KB_Leish_41
[H]N(CC[N+]([H])([H])[H])c1ccc(-c2ccnc(N([H])c3cccc(CN4CCOCC4)c3)n2)cc1C#N
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.984 1.000 0.956 native_similarity final_rank_score -16.016 -0.633174 9 7 Pose
NMT-TY0975
[H]N([H])c1nc(SCC(=O)O)n([H])c(=O)c1N([H])S(=O)(=O)c1ccccc1
 T12
native IFP available
 T12
dockmulti_91311c650f2e_T12
 0.981 1.000 0.946 native_similarity final_rank_score -25.0743 -1.09725 17 12 Pose
NMT-TY0823
[H]N([H])c1nc(N([H])[H])c(N([H])S(=O)(=O)c2ccccc2)c(N([H])[H])n1
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 0.977 1.000 0.933 native_similarity final_rank_score -23.7482 -1.21498 19 11 Pose
OHD_Babesia_62
[H]N([H])c1nc(N([H])[H])c2c(Cl)c(CN([H])c3cc(OC)ccc3OC)ccc2n1
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 0.974 1.000 0.925 native_similarity final_rank_score -23.5984 -1.04813 21 5 Pose
Z31287542
[H]N(/C=C1/C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21)N([H])C(=O)[C@H]1COc2ccccc2O1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.972 1.000 0.920 native_similarity final_rank_score -19.5874 -0.497561 10 3 Pose
TC179
[H]O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)c5ncc(-c6ccccc6)o5)[C@@]4(C)CC[C@@H]32)C1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.972 1.000 0.920 native_similarity final_rank_score -18.7723 -0.541979 10 3 Pose
KB_HAT_116
[H]O[C@H]1CC[C@H](N([H])c2ncc(Br)c(N([H])c3cccc4c3C(=O)N([H])C4)n2)CC1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.972 1.000 0.920 native_similarity final_rank_score -19.9854 -0.666292 10 6 Pose
KB_Leish_48
[H]N(Cc1ccc(Cl)cc1)c1nc(-c2nc(C)n([H])n2)c(O)c2ncccc12
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.972 1.000 0.920 native_similarity final_rank_score -16.7503 -0.786201 10 5 Pose
Z56891526
[H]Oc1ccc(/C=N/n2c(C)cs/c2=[N+](/[H])C)c(O)c1O[H]
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.972 1.000 0.920 native_similarity final_rank_score -10.3619 -0.800212 10 7 Pose
OHD_TB2021_30
[H]N([H])C(N([H])c1ccc2nc(-c3cccc4cnccc34)n([H])c2c1)=[N+]([H])[H]
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.972 1.000 0.920 native_similarity final_rank_score -20.9194 -0.824332 10 6 Pose
Z1924722291
[H]n1nc(O)[n+](-c2ccc(-c3ccc4occc4c3)cc2)c1C[C@@H]1CCN(C(=O)C2CC2)C1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.972 1.000 0.920 native_similarity final_rank_score -15.7302 -0.539315 10 4 Pose
KB_HAT_90
[H]O[C@H](C)c1c2nc(-c3nonc3N([H])[H])n(CC)c2c(O[C@H](C[N+]([H])([H])[H])c2ccccc2)c[n+]1[H]
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.972 1.000 0.920 native_similarity final_rank_score -24.1393 -0.665245 10 7 Pose
Z17094078
[H]N(C(=O)COC(=O)c1ccc2c(c1)c(C)c(C)n2[H])c1cccc(S(=O)(=O)N([H])[H])c1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.972 1.000 0.920 native_similarity final_rank_score -15.6847 -0.652945 10 5 Pose
Z56857258
[H]N(C[C@H]1CCCO1)C(=O)c1sc2nc3c(c(-c4ccco4)c2c1N([H])[H])CC/C3=C\c1ccco1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.972 1.000 0.920 native_similarity final_rank_score -15.2673 -0.531615 10 5 Pose
ulfkktlib_1382
[H]N(CC(=O)N1CC(=O)/C(=C\N([H])c2nn([H])c3ccccc23)C1=O)C(=O)OCc1ccccc1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.972 1.000 0.920 native_similarity final_rank_score -15.1102 -0.55604 10 7 Pose
NMT-TY0573
[H]N(C/C(O)=N/S(=O)(=O)c1ccc(N([H])C(C)=O)cc1)c1cn([H])c(=O)n([H])c1=O
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.969 1.000 0.912 native_similarity final_rank_score -18.9634 -0.70485 7 5 Pose
Z18509545
[H]N(Cc1ccc2c(c1)OCO2)C(=O)[C@@H](C)N1c2cccc3cccc(c23)S1(=O)=O
 T12
native IFP available
 T12
dockmulti_91311c650f2e_T12
 0.967 1.000 0.906 native_similarity final_rank_score -27.702 -0.994423 15 11 Pose
Z104482518
[H]OC(=O)CCc1cn([H])c2ccccc12
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.966 1.000 0.904 native_similarity final_rank_score -22.7432 -1.78513 15 11 Pose
OHD_Leishmania_127
[H]OCCCN(Cc1cnc2nc(N([H])[H])nc(N([H])[H])c2n1)c1ccc(C(=O)N2CCC(C(=O)OC)CC2)cc1
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.966 1.000 0.903 native_similarity final_rank_score -32.8641 -0.924042 18 7 Pose
OHD_TB2022_22
[H]N([H])c1nc(N([H])[H])c2nc(C[N@+]([H])(C)Cc3ccc(Oc4ccc(OC)cc4)cc3)cnc2n1
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 0.966 1.000 0.902 native_similarity final_rank_score -28.6914 -1.01128 21 7 Pose
NMT-TY0543
[H]N([H])c1nc(N([H])[H])c(NS(=O)(=O)c2ccc([N+](=O)O)cc2)c(N([H])[H])n1
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 0.965 1.000 0.900 native_similarity final_rank_score -20.4263 -0.922472 18 10 Pose
Z49620451
[H]Oc1ccc(/C=N/N=C(/C(=O)c2ccccc2)c2ccccc2)c(O[H])c1O[H]
 T12
native IFP available
 T12
dockmulti_91311c650f2e_T12
 0.964 1.000 0.896 native_similarity final_rank_score -28.489 -1.00874 15 13 Pose
NMT-TY0411
[H]N([H])c1cccc(S(=O)(=O)N([H])c2c(N([H])[H])nc(=S)n([H])c2O)c1
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.963 1.000 0.893 native_similarity final_rank_score -21.7001 -1.12493 16 13 Pose
OHD_MAC_29
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc(O[H])c1O
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.962 1.000 0.891 native_similarity final_rank_score -12.9819 -0.619505 11 8 Pose
OSA_Lib_70
[H][N+]([H])([H])CCN1CC[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.962 1.000 0.891 native_similarity final_rank_score -14.556 -0.464422 11 2 Pose
NMT-TY0949
[H]N([H])c1cccc(S(=O)(=O)N([H])c2c(N([H])[H])n([H])c(SCCCCCC)nc2=O)c1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.962 1.000 0.891 native_similarity final_rank_score -12.9502 -0.54164 11 6 Pose
KB_chagas_52
[H]O[C@H]1CN(C[C@@H](O[H])c2ccnc3ccc(OC)nc23)CC[C@@H]1N([H])C(=O)c1ccc(Br)cc1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.962 1.000 0.891 native_similarity final_rank_score -20.9747 -0.691317 11 7 Pose
Z68347496
[H]N(C(=O)c1cccc(S(=O)(=O)Nc2cccc(C)c2)c1)N([H])/C(O)=C1\C=CC=CC1=O
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.962 1.000 0.891 native_similarity final_rank_score -20.0362 -0.619598 11 5 Pose
OHD_Leishmania_479
[H]N(C(=O)N([H])c1cccc(C2=NN(C(=O)c3cccnc3)[C@@H](c3cccnc3)C2)c1)c1ccc(Cl)cc1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.962 1.000 0.891 native_similarity final_rank_score -15.195 -0.511696 11 7 Pose
Z1546624232
[H]N(C(=O)c1ccc(CN2CC[N+]([H])(C)CC2)cc1)c1ccc(C)c(N([H])c2nccc(-c3cccnc3)n2)c1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.962 1.000 0.891 native_similarity final_rank_score -19.6174 -0.5118 11 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
 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_Babesia_12
[H]N(c1nc(N(CCCC)c2cc[n+]([H])cc2)nc2cc(OC)c(OC)cc12)[C@@H]1CCCC[C@@H]1C
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.962 1.000 0.891 native_similarity final_rank_score -6.198 -0.32205 11 3 Pose
Z29582968
[H]N(C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)[C@H](Cc1ccccc1)c1nc2ccccc2n1[H]
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.962 1.000 0.891 native_similarity final_rank_score -19.2337 -0.586551 11 5 Pose
TC230
[H]N(CC[N+]([H])([H])[H])c1nc2sc3c(c2c(=O)n1-c1cccc(OC)c1)CC[N@@+]([H])(C)C3
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.962 1.000 0.891 native_similarity final_rank_score -17.1091 -0.656581 11 4 Pose
Z19402850
[H]N(C)C(=O)N([H])C(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.962 1.000 0.891 native_similarity final_rank_score -14.8643 -0.545868 11 6 Pose
OHD_MAC_12
[H]OCCOc1cccc(N([H])c2ncnc3c(N/N=C/c4ccc(Br)cc4)ncnc23)c1
 T12
native IFP available
 T12
dockmulti_91311c650f2e_T12
 0.962 1.000 0.890 native_similarity final_rank_score -22.8453 -0.959472 16 11 Pose
Z25218864
[H]Oc1ccc(C(=O)OCC(=O)/N=c2\sccn2Cc2ccc(C)cc2)c(O[H])c1
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.960 1.000 0.887 native_similarity final_rank_score -38.9253 -1.04618 18 13 Pose
OHD_MAC_78
[H]N(c1ccc(OC)cc1)c1ncnc2c(N([H])N([H])[H])ncnc12
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 0.960 1.000 0.884 native_similarity final_rank_score -18.6838 -1.02683 19 5 Pose
Z49615771
[H]Oc1ccc(/C(O)=N/N=C\c2ccccc2O[H])cc1
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.959 1.000 0.882 native_similarity final_rank_score -23.8961 -1.3028 15 7 Pose
OHD_MAC_2
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)ccc1O
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.958 1.000 0.881 native_similarity final_rank_score -16.345 -0.630705 16 14 Pose
Z44591568
[H]N(C(=O)N([H])c1cccc(S(=O)(=O)Nc2ccccc2OC)c1)c1ccc(Cl)cc1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.956 1.000 0.874 native_similarity final_rank_score -13.2516 -0.545267 8 3 Pose
OHD_ACDS_25
[H]N([H])CC(c1cn([H])c2cc(Cl)ccc12)c1cn([H])c2cc(Cl)ccc12
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.956 1.000 0.874 native_similarity final_rank_score -18.3964 -0.817557 8 4 Pose
KB_chagas_167
[H]N(C)c1cc(C)[n+]([H])c([C@H]2CN(C(=O)c3nn([H])c4ccccc34)CCO2)c1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.956 1.000 0.874 native_similarity final_rank_score -7.96247 -0.551538 8 2 Pose
Z56763036
[H]Oc1cc2c(c(O[H])c1)C(=O)O[C@@H](C)CCC[C@@H](O[H])CCCCC2
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.956 1.000 0.874 native_similarity final_rank_score -16.7656 -0.755825 8 4 Pose
OHD_TC2_69
[H]OC[C@H]1O[C@@H](N2CCc3c(N([H])C)nc[n+]([H])c32)[C@H](O[H])[C@@H]1O[H]
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.956 1.000 0.874 native_similarity final_rank_score -15.6631 -0.904235 8 6 Pose
OHD_Leishmania_438
[H]n1cc(C(Cn2cnc(C)c2C(=O)OC)c2cn([H])c3ccccc23)c2ccccc21
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.956 1.000 0.874 native_similarity final_rank_score -16.2226 -0.598196 8 2 Pose
OHD_TC1_163
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(F)cc3)c3c(N([H])[H])ncnc32)[C@H](O[H])[C@@H]1O[H]
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.956 1.000 0.874 native_similarity final_rank_score -17.0802 -0.746025 8 7 Pose
OHD_TB2019_1
[H]OC[C@H](CO/N=C1/C(=C2/C(=O)N([H])c3cc(Br)ccc32)N([H])c2ccccc21)O[H]
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.956 1.000 0.874 native_similarity final_rank_score -15.399 -0.640463 8 5 Pose
NMT-TY0541
[H]N([H])c1nc(N([H])[H])n([H])c(=O)c1N([H])S(=O)(=O)c1ccc(N([H])C(C)=O)cc1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.956 1.000 0.874 native_similarity final_rank_score -16.8327 -0.757156 8 5 Pose
Z57728363
[H]OCc1cc(=O)c(O[H])c([C@@H](c2cccc(OC)c2)N([H])c2cccc[n+]2[H])o1
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.955 1.000 0.873 native_similarity final_rank_score -28.5208 -1.16668 17 7 Pose
Z56932065
[H]Oc1c(O)ccc(/C=N/n2c(-c3cccs3)cs/c2=[N+](/[H])C(C)C)c1O[H]
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.955 0.974 0.920 native_similarity final_rank_score -15.4909 -0.703599 10 6 Pose
OHD_Leishmania_269
CC(=O)Oc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2C)cc1
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.954 1.000 0.869 native_similarity final_rank_score -16.4878 -0.77098 18 13 Pose
OHD_Leishmania_270
COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C)cc2)ccc1OC(C)=O
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.954 1.000 0.869 native_similarity final_rank_score -18.1799 -0.748147 18 13 Pose
OHD_Leishmania_125
[H]N([H])c1nc(N([H])[H])c2nc(CN(Cc3ccccc3)c3ccc(C(=O)N4CCC(C(=O)OC)CC4)cc3)cnc2n1
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.953 1.000 0.867 native_similarity final_rank_score -39.6868 -0.958393 20 7 Pose
Z1521553982
[H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(C)c3ccc(C(=O)N([H])[C@@H](CCC(=O)O)C(=O)O)cc3)nc12
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.953 1.000 0.867 native_similarity final_rank_score -35.4233 -1.07633 20 14 Pose
NMT-TY0622
[H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SC3CCCC3)nc2=O)cc1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.953 1.000 0.867 native_similarity final_rank_score -22.1976 -0.859185 12 9 Pose
Z31232118
[H]N(Cc1ccccc1Cl)c1nc(-c2ccccc2)nc2ccccc12
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.953 1.000 0.867 native_similarity final_rank_score -15.3315 -0.696586 12 2 Pose
OHD_TB2021_31
[H]N([H])C(N([H])c1ccc2c(c1)nc(-c1ccccc1Oc1ccccc1)n2[H])=[N+]([H])[H]
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.953 1.000 0.867 native_similarity final_rank_score -20.936 -0.722011 12 5 Pose
Z20224548
[H]N([H])C(=O)N([H])C(=O)CSc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.953 1.000 0.867 native_similarity final_rank_score -15.5303 -0.622403 12 6 Pose
Z56262886
[H]N(C(=O)N([H])c1ccc(N2CCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(F)cc1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.953 1.000 0.867 native_similarity final_rank_score -17.7389 -0.575177 12 5 Pose
OHD_TC2_35
[H][n+]1cc(CN2CC[N+]([H])(C)CC2)ccc1N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.953 1.000 0.867 native_similarity final_rank_score -18.1911 -0.574658 12 4 Pose
Z31183768
[H]N(c1nc2ccccc2nc1SCc1c(C)noc1C)S(=O)(=O)c1ccc(Cl)cc1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.953 1.000 0.867 native_similarity final_rank_score -16.648 -0.589412 12 5 Pose
Z56958950
[H]N(C(=O)CN1C(=O)/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21)c1ccc(OC)cc1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.953 1.000 0.867 native_similarity final_rank_score -16.5887 -0.468497 12 4 Pose
OHD_TbNat_126
[H][N@@+]1(C)CCc2ccc3cc2[C@H]1Cc1ccc(cc1)Oc1c(OC)c(OC)cc2c1[C@@H](Cc1ccc(OC(C)=O)c(c1)O3)[N@+]([H])(C)CC2
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.953 1.000 0.867 native_similarity final_rank_score -18.5684 -0.411727 12 3 Pose
Z18546782
[H]N(C(=O)CSc1cccc[n+]1O)c1cc2c(cc1Cl)C(=O)c1ccccc1C2=O
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.953 1.000 0.867 native_similarity final_rank_score -18.0059 -0.608147 12 7 Pose
OHD_Babesia_42
[H]N1c2cc(C(=O)N3CC[N+]([H])(C(c4ccccc4)c4ccccc4)CC3)nn2[C@H](C(F)(F)F)C[C@@H]1c1ccc(C)cc1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.953 1.000 0.867 native_similarity final_rank_score -13.7283 -0.423691 12 2 Pose
Z49691086
[H]N(/N=C(/C)c1cccc(N([H])C(C)=O)c1)C(=O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.953 1.000 0.867 native_similarity final_rank_score -17.4837 -0.478985 12 6 Pose
Z754926486
[H]Oc1c(C)c2c3c4c5c(/c(c(O[H])c14)=N\C(=O)/C(C)=C/C=C/[C@H](C)[C@H](O[H])[C@@H](C)[C@@H](O[H])[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@](C)(O2)C3=O)=[N+]([H])[C@]1(CC[N@+]([H])(CC(C)C)CC1)N5[H]
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.953 1.000 0.867 native_similarity final_rank_score -12.8936 -0.344611 12 7 Pose
OHD_MV-12
[H]N1C(=[N+]([H])[H])N([H])C(C)(C)n2c1nc1cc(Cl)c(Cl)cc12
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 0.953 1.000 0.867 native_similarity final_rank_score -22.9552 -1.27529 17 7 Pose
ulfkktlib_3012
[H]ON([H])/C=N/c1nncc(-c2ccccc2)c1C#N
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 0.953 1.000 0.867 native_similarity final_rank_score -20.6568 -1.1942 17 8 Pose
NMT-TY0822
[H]N([H])c1nc(N([H])[H])n([H])c(=O)c1N([H])S(=O)(=O)c1ccccc1
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 0.953 1.000 0.867 native_similarity final_rank_score -20.9282 -1.19138 17 10 Pose
OHD_Leishmania_131
[H]N([H])c1nc(N([H])[H])c2nc(CN(C)c3ccc(C(=O)N4CCCCC4)cc3)cnc2n1
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.953 1.000 0.867 native_similarity final_rank_score -22.7525 -0.791827 20 10 Pose
Z49724748
[H]Oc1ccc(/C=N\N([H])C(=O)CSc2cc(C)c(Br)cc2C)c(O)c1O[H]
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.952 1.000 0.864 native_similarity final_rank_score -27.3164 -1.08555 17 11 Pose
ulfkktlib_3498
[H]O/N=C/N([H])c1cn([H])c(O)nc1=O
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.952 1.000 0.863 native_similarity final_rank_score -22.759 -1.85417 15 16 Pose
OSA_Lib_316
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3ccc(C[N+]([H])([H])[H])cc3)(C[C@@H]2c2ccccc2)C1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.952 0.985 0.891 native_similarity final_rank_score -13.8299 -0.468981 11 4 Pose
MK65
[H]Oc1cc(-c2noc(CCCC[C@@H]3CCSS3)n2)ccc1O
 T12
native IFP available
 T12
dockmulti_91311c650f2e_T12
 0.951 1.000 0.860 native_similarity final_rank_score -20.2686 -1.11276 16 9 Pose
OHD_MAC_34
[H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4cccc(Cl)c4)[n+]([H])cnc23)cc1O[H]
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.951 1.000 0.860 native_similarity final_rank_score -27.1815 -0.91263 18 9 Pose
OHD_MAC_28
[H]Oc1ccc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4ccc(F)c(Cl)c4)c3ncn2[H])cc1O[H]
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.951 1.000 0.860 native_similarity final_rank_score -21.7623 -0.888962 18 9 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
dockmulti_91311c650f2e_T10
 0.951 1.000 0.860 native_similarity final_rank_score -17.7416 -0.715126 18 11 Pose
OHD_TB2022_43
[H]N([H])c1nc(N([H])[H])[n+]([H])c2ccc(CN([H])c3ccc(OC)cc3)cc12
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 0.950 1.000 0.858 native_similarity final_rank_score -27.1667 -1.18914 19 4 Pose
OHD_TB2022_42
[H]N([H])c1nc(N([H])[H])[n+]([H])c2ccc(CN([H])c3ccccc3OC)cc12
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 0.950 1.000 0.858 native_similarity final_rank_score -20.5532 -1.08727 19 3 Pose
OHD_Leishmania_135
[H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(CC)c3ccc(C(=O)N4CCC(C(=O)OCC)CC4)cc3)nc12
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.949 1.000 0.855 native_similarity final_rank_score -24.709 -0.739124 22 12 Pose
OHD_Leishmania_127
[H]OCCCN(Cc1cnc2nc(N([H])[H])nc(N([H])[H])c2n1)c1ccc(C(=O)N2CCC(C(=O)OC)CC2)cc1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.949 1.000 0.855 native_similarity final_rank_score -30.7846 -0.780992 22 12 Pose
TC322
[H]/N=C(/CCc1ccc(O[H])c(O[H])c1)CC(=O)COC[C@@]1(C)CN([H])c2c(C)cc(C)c(C)c2O1
 T12
native IFP available
 T12
dockmulti_91311c650f2e_T12
 0.949 1.000 0.855 native_similarity final_rank_score -17.1683 -0.760959 17 13 Pose
OHD_MAC_29
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc(O[H])c1O
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.949 1.000 0.854 native_similarity final_rank_score -24.7719 -0.858195 18 14 Pose
NMT-TY0544
[H]N([H])c1ccc(S(=O)(=O)N([H])c2c(N([H])[H])nc(N([H])[H])nc2N([H])[H])cc1
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 0.948 1.000 0.852 native_similarity final_rank_score -21.8228 -1.20332 18 9 Pose
Z49613286
[H]Oc1ccc(/C=N\N([H])C(=O)C(=O)N([H])/N=C\c2ccc(O)cc2O[H])c(O[H])c1
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.948 1.000 0.850 native_similarity final_rank_score -23.9244 -0.809975 18 6 Pose
Z56792679
COc1ccc(/C=N/Nc2nc3ccccc3o2)cc1O
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.947 1.000 0.850 native_similarity final_rank_score -18.7684 -1.00311 16 10 Pose
OHD_Leishmania_135
[H]N([H])c1nc(N([H])[H])c2nc(CN(CC)c3ccc(C(=O)N4CCC(C(=O)OCC)CC4)cc3)cnc2n1
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.947 1.000 0.848 native_similarity final_rank_score -34.5917 -0.940267 18 6 Pose
OHD_Leishmania_130
[H]N([H])c1nc(N([H])[H])c2nc(CN(C)c3ccc(C(=O)N4CCC(C(=O)OCCC)CC4)cc3)cnc2n1
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.947 1.000 0.848 native_similarity final_rank_score -32.4191 -0.927149 18 7 Pose
Z56174559
[H]Oc1ccc(N([H])C2=NC(=O)/C(=C\c3ccco3)S2)cc1
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.946 1.000 0.847 native_similarity final_rank_score -21.791 -1.21506 15 9 Pose
Z25403962
[H]N(c1ccccc1)c1nnc(SCc2ccc(C#N)cc2)s1
 T12
native IFP available
 T12
dockmulti_91311c650f2e_T12
 0.946 1.000 0.846 native_similarity final_rank_score -33.7698 -1.33391 15 13 Pose
Z56784490
[H]N(/N=C/c1ccc(Cl)cc1)C(=O)[C@@H](Cc1cn([H])c2ccccc12)N([H])C(=O)c1cccs1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.946 1.000 0.846 native_similarity final_rank_score -16.4879 -0.608214 13 6 Pose
ulfkktlib_903
[H]N(/C=C1N=C(C(=C/c2ccccc2)/N=C(\O)c2ccccc2)OC/1=O)C(=O)CN([H])C(=O)c1ccccc1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.946 1.000 0.846 native_similarity final_rank_score -20.4215 -0.499127 13 3 Pose
Z49576389
[H]N(/N=C\c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(S(=O)(=O)N([H])[H])cc1[N+](=O)O
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.946 1.000 0.846 native_similarity final_rank_score -18.3293 -0.541266 13 5 Pose
Z56902983
[H]N(CCc1cn([H])c2ccccc12)c1nc(N2CCN(c3ccc([N+](=O)O)cc3)CC2)nc2ccccc12
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.946 1.000 0.846 native_similarity final_rank_score -17.9185 -0.495946 13 5 Pose
Z46080225
[H]N(C(=O)/C(C#N)=C\c1ccc(-c2cccc(Cl)c2Cl)o1)c1cccc2ncccc12
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.946 1.000 0.846 native_similarity final_rank_score -22.5153 -0.581732 13 3 Pose
Z46063496
[H]n1c(/C(C#N)=C\c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)nc2ccccc21
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.946 1.000 0.846 native_similarity final_rank_score -18.3929 -0.529183 13 4 Pose
TC225
[H]N(CCCC[N+]([H])([H])[H])c1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CC[N@@+]([H])(C)C3
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.946 1.000 0.846 native_similarity final_rank_score -20.5657 -0.680969 13 4 Pose
OHD_TB2019_3
[H]N1C(=O)/C(=C2/C(=N/OCCN3CC[N+]([H])([H])CC3)c3ccccc3N2[H])c2ccc(Br)cc21
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.946 1.000 0.846 native_similarity final_rank_score -16.4804 -0.656087 13 5 Pose
TC232
[H]N(CCC[N+]([H])([H])[H])c1nc2sc3c(c2c(=O)n1-c1cccc(OC)c1)CC[N@+]([H])(C)C3
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.946 1.000 0.846 native_similarity final_rank_score -16.6392 -0.687042 13 5 Pose
OHD_Babesia_21
[H]OCC(=O)[C@@]1(O[H])Cc2c(O[H])c3c(c(O[H])c2[C@H](O[C@H]2C[C@H]([N+]([H])([H])[H])[C@H](O[H])[C@@H](C)O2)C1)C(=O)c1cccc(OC)c1C3=O
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.946 1.000 0.846 native_similarity final_rank_score -17.8613 -0.533673 13 7 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
ulfkktlib_1019
[H]N(CCc1nn(-c2ccccc2)c(O)c1C(=O)c1ccccc1)C(=O)c1ccccc1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.946 1.000 0.846 native_similarity final_rank_score -16.98 -0.561481 13 3 Pose
OHD_TB2023_36
[H]N(CCCCCC[N+]([H])([H])[H])C(=O)c1cn([H])c2cc(-c3c(C)noc3C)c(OC)cc2/c1=[N+](/[H])[C@H](C)c1cccc[n+]1[H]
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.946 1.000 0.846 native_similarity final_rank_score -15.8085 -0.454446 13 5 Pose
Z31287535
[H]N(/C=C1/C(=O)N(c2ccc(OCC)cc2)C(=O)c2ccccc21)/N=C(\O)[C@@H]1COc2ccccc2O1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.946 1.000 0.846 native_similarity final_rank_score -12.145 -0.394438 13 6 Pose
Z49719002
[H]Oc1ccc(/C=N/N([H])c2ccc(Cl)nn2)c(O)c1O[H]
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.946 1.000 0.846 native_similarity final_rank_score -21.4416 -1.29209 14 8 Pose
MK25
[H]Oc1cc(/C=C/C(=O)N([H])Cc2c3c(c(C)c(C)c2OC)OC(C)(C)CC3)ccc1O
 T12
native IFP available
 T12
dockmulti_91311c650f2e_T12
 0.945 1.000 0.844 native_similarity final_rank_score -21.1493 -0.709865 16 10 Pose
OSA_Lib_280
[H][N+]1(CCCN(C)[C@]23C[C@H](c4ccccc4)[C@H](C[N+]([H])([H])C2)[C@@H](c2ccccc2)C3)CCCCC1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.945 0.999 0.846 native_similarity final_rank_score -14.5069 -0.431921 13 2 Pose
OHD_MAC_34
[H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H]
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.945 1.000 0.842 native_similarity final_rank_score -10.8087 -0.519993 9 3 Pose
NMT-TY0625
[H]N([H])c1ccc(S(=O)(=O)N([H])c2c(N([H])[H])n([H])c(SCc3ccccc3)nc2=O)cc1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.945 1.000 0.842 native_similarity final_rank_score -10.8375 -0.651287 9 5 Pose
Z44848695
[H]Oc1cc(O)ccc1/C=N\N([H])C(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.945 1.000 0.842 native_similarity final_rank_score -19.3192 -0.596559 9 4 Pose
OHD_MAC_51
[H]OCCCOc1ccc(N([H])c2ncnc3c(N([H])/N=C/c4cc(O[H])c(O[H])c(O[H])c4)ncnc23)cc1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.945 1.000 0.842 native_similarity final_rank_score -15.841 -0.48782 9 8 Pose
OHD_TbNat_105
[H]OC[C@H]1O[C@@H](Oc2ccc(O[H])c3c2C(=O)C2=C(OC(C)(C)C=C2)C3=O)[C@H](O[H])[C@@H](O[H])[C@@H]1O[H]
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.945 1.000 0.842 native_similarity final_rank_score -22.1569 -0.704502 9 6 Pose
OHD_MAC_16
[H]OCCCOc1cccc(N([H])c2ncnc3c(N/N=C/c4ccc(O[H])c(O[H])c4)ncnc23)c1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.945 1.000 0.842 native_similarity final_rank_score -6.02426 -0.440653 9 8 Pose
ulfkktlib_2067
[H]Oc1cccc(N([H])/C=C2/C(=O)OC[C@H]2N([H])C(=O)OCc2ccccc2)c1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.945 1.000 0.842 native_similarity final_rank_score -15.9771 -0.694609 9 8 Pose
OHD_TB2023_2
[H]N1CCN([H])C1=Nc1ccc(N([H])C(=O)c2ccc(N([H])C3=[N+]([H])CCN3[H])c(Cl)c2)cc1Cl
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.945 1.000 0.842 native_similarity final_rank_score -18.9657 -0.610317 9 6 Pose
KB_HAT_101
[H]N([H])C(=O)[C@@H]1CCN1c1nc(CCCC)cc(N([H])c2cc(C3CCC3)n([H])n2)n1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.945 1.000 0.842 native_similarity final_rank_score -13.198 -0.59348 9 4 Pose
Z2588062695
[H]OC(=O)[C@H](CCCn1ccnc1N([H])[H])N([H])[H]
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.945 1.000 0.842 native_similarity final_rank_score -19.4911 -1.66769 13 14 Pose
OHD_MAC_28
[H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1O
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.945 1.000 0.842 native_similarity final_rank_score -21.8457 -0.896861 18 13 Pose
Z19160931
[H]N([H])C(=O)[C@@H](C)Sc1nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2o1
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.945 1.000 0.842 native_similarity final_rank_score -23.124 -0.867837 18 9 Pose
Z1521554012
[H]Oc1ccc(/N=N/c2ccc(S(=O)(=O)N([H])c3ccccn3)cc2)cc1C(=O)O
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.945 1.000 0.842 native_similarity final_rank_score -23.2665 -0.912099 18 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
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.944 1.000 0.840 native_similarity final_rank_score -15.6206 -0.626843 19 13 Pose
OHD_MAC_22
[H]OCCCOc1cccc(N([H])c2ncnc3c(N([H])N([H])[H])ncnc23)c1
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 0.943 1.000 0.839 native_similarity final_rank_score -21.8293 -1.14475 19 8 Pose
OHD_Leishmania_125
[H]N([H])c1nc(N([H])[H])c2c(ncc(CN(Cc3ccccc3)c3ccc(C(=O)N4CCC(C(=O)OC)CC4)cc3)[n+]2[H])n1
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.943 1.000 0.838 native_similarity final_rank_score -20.7155 -0.598542 22 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
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.943 1.000 0.838 native_similarity final_rank_score -19.4685 -0.728767 17 11 Pose
TC419
[H]Oc1ccc(CCc2cc(COC[C@]3(C)CN(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)on2)cc1O[H]
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.943 1.000 0.838 native_similarity final_rank_score -22.6906 -0.632613 17 12 Pose
OHD_Leishmania_131
[H]N([H])c1nc(N([H])[H])c2nc(CN(C)c3ccc(C(=O)N4CCCCC4)cc3)cnc2n1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.943 1.000 0.837 native_similarity final_rank_score -23.6866 -0.889546 20 10 Pose
OHD_TB2022_31
[H]O[P@](=O)(O)COC[C@@H](Cn1cnc2c(=O)n([H])c(N([H])[H])nc21)OCCCP(=O)(O)O
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.943 1.000 0.837 native_similarity final_rank_score -23.4084 -1.03371 20 12 Pose
ulfkktlib_1018
[H]Oc1cc(CCN([H])C(C)=O)nn1C
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.943 1.000 0.836 native_similarity final_rank_score -19.5653 -1.78049 17 9 Pose
ulfkktlib_491
[H]N([H])C(=O)Cn1cc(C)cc(N([H])C(=O)c2ccccc2)c1=O
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.943 1.000 0.836 native_similarity final_rank_score -21.9558 -1.20517 15 13 Pose
Z1515383340
[H]OC[C@H]1O[C@@H](n2cnc(N([H])[H])nc2=O)[C@H](O[H])[C@@H]1O[H]
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.942 1.000 0.834 native_similarity final_rank_score -22.5298 -1.34502 14 11 Pose
Z56827687
CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)O)ccc1C
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.942 1.000 0.834 native_similarity final_rank_score -21.7047 -1.09014 14 11 Pose
Z756475348
[H]OC[C@H]1O[C@@H](n2cc(F)c(O)nc2=O)C[C@@H]1O[H]
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.942 1.000 0.834 native_similarity final_rank_score -22.4684 -1.40853 14 11 Pose
OHD_Leishmania_135
[H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(CC)c3ccc(C(=O)N4CCC(C(=O)OCC)CC4)cc3)nc12
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.942 1.000 0.834 native_similarity final_rank_score -29.5766 -0.794446 22 6 Pose
Z87001357
[H]N([H])C1=NC(C)(C)N(c2ccc(Cl)cc2)C(N([H])[H])=N1
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 0.942 1.000 0.833 native_similarity final_rank_score -24.758 -1.38269 16 9 Pose
NMT-TY0538
[H]N([H])c1nc(N([H])[H])c(N([H])C/C(O)=N/S(=O)(=O)c2ccc([N+](=O)O)cc2)c(N([H])[H])n1
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.942 1.000 0.833 native_similarity final_rank_score -29.3029 -0.976755 19 14 Pose
Z1741976376
[H]/N=C(/N([H])[H])N([H])c1ccc(C(=O)O[H])cc1
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.941 1.000 0.832 native_similarity final_rank_score -16.4905 -1.71286 18 11 Pose
Z46095617
[H]Oc1ccc(/C=C(\C#N)C(=O)N([H])C2CCCCC2)cc1O
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.941 1.000 0.832 native_similarity final_rank_score -15.9226 -0.986183 16 13 Pose
Z1546624232
[H]N(C(=O)c1ccc(CN2CC[N+]([H])(C)CC2)cc1)c1ccc(C)c(N([H])c2nccc(-c3cccnc3)n2)c1
 T14
native IFP available
 T14
dockmulti_91311c650f2e_T14
 0.941 1.000 0.831 native_similarity final_rank_score -7.38578 -0.52754 17 5 Pose
KB_Leish_38
[H]N(CC1CCCCC1)C(=O)c1ccc2nc(C[N@+]([H])(C)[C@@H]3CCCc4cccnc43)n([H])c2c1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.941 0.968 0.891 native_similarity final_rank_score -10.3597 -0.535412 11 4 Pose
NMT-TY0775
[H]N([H])c1cc(N([H])[H])nc(N([H])S(=O)(=O)c2ccc(N([H])C(C)=O)cc2)n1
 T04
native IFP available
 T04
dockmulti_91311c650f2e_T04
 0.940 1.000 0.829 native_similarity final_rank_score -19.1863 -0.974006 16 4 Pose
OHD_Leishmania_129
[H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(C)c3ccc(C(=O)N4CCC(C(=O)OCC)CC4)cc3)nc12
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.940 1.000 0.829 native_similarity final_rank_score -35.462 -1.07542 16 10 Pose
Z381095742
[H]N([H])S(=O)(=O)c1ccc(OCc2ccccc2)cc1
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.940 1.000 0.829 native_similarity final_rank_score -19.7892 -1.22572 17 7 Pose
Z44426342
[H]N(C(=O)c1cc(C(=O)c2cc(Cl)ccc2O)cn(-c2ccc(C)cc2C)c1=O)c1ccc(C)cc1C
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.940 1.000 0.829 native_similarity final_rank_score -20.1019 -0.557097 14 3 Pose
Z223755400
[H]N([H])C(=O)[C@@H](/N=C(\O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.940 1.000 0.829 native_similarity final_rank_score -21.4029 -0.653895 14 4 Pose
OHD_TB2023_5
[H]N([H])/C(=N\c1ccc(N([H])C(=O)c2ccc(N([H])C(c3ccccn3)=[N+]([H])[H])c(Cl)c2)cc1Cl)c1ccccn1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.940 1.000 0.829 native_similarity final_rank_score -19.0994 -0.551318 14 6 Pose
OHD_Babesia_34
[H]Oc1c(C[N+]2([H])CCCC2)cc(N([H])c2c3ccc(Cl)cc3nc3ccc(OC)nc23)cc1C[N+]1([H])CCCC1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.940 1.000 0.829 native_similarity final_rank_score -8.84446 -0.497104 14 5 Pose
TC354
[H]N(CCc1ccc([N+]([H])([H])[H])cc1)C1=C(/C=C/C2=[N+](C)c3ccccc3C2(C)C)CCC/C1=C\C=C1\N(C)c2ccccc2C1(C)C
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.940 1.000 0.829 native_similarity final_rank_score -20.7585 -0.416556 14 3 Pose
Z56935326
[H]Oc1cccc(-c2n([H])c(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(-c4ccccc4)cc3)[n+]2[H])c1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.940 1.000 0.829 native_similarity final_rank_score -18.2071 -0.560552 14 4 Pose
Z57780857
[H]/N=c1/c(C(=O)N([H])Cc2ccco2)cc2c(=O)n3cccc(C)c3nc2n1CCc1ccccc1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.940 1.000 0.829 native_similarity final_rank_score -20.703 -0.511715 14 3 Pose
OHD_Leishmania_201
[H]N(Cc1ccc(Br)cc1)c1nc(N2CCCCC2)c2cc(OC)c(OC3CCCC3)cc2[n+]1[H]
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.940 1.000 0.829 native_similarity final_rank_score -18.5932 -0.63691 14 5 Pose
OHD_TB2021_74
[H]N(C(=O)[C@H](Cc1ccc(C)cc1)N([H])C(=O)c1ccc2c(c1)OCCO2)[C@@H](/C=C(/F)S(=O)(=O)c1ccccc1)CCc1ccccc1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.940 1.000 0.829 native_similarity final_rank_score -8.27526 -0.293034 14 4 Pose
OHD_TB2020_30
[H]N(C(=O)[C@H](Cc1ccccc1)N([H])C(=O)c1ccc(C(F)(F)F)cc1)[C@H](/C=C/S(=O)(=O)c1ccccc1)CCCCN([H])S(=O)(=O)c1cccc2ccccc12
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.940 1.000 0.829 native_similarity final_rank_score -14.2823 -0.327033 14 4 Pose
Z15821830
[H]O[C@H](C)[C@@H](C(=O)OCC(=O)N([H])c1ccc(C)c(C)c1)N([H])S(=O)(=O)c1ccc(Cl)cc1
 T11
native IFP available
 T11
dockmulti_91311c650f2e_T11
 0.940 1.000 0.828 native_similarity final_rank_score -21.7129 -0.799132 15 7 Pose
NMT-TY0538
[H]N([H])c1nc(N([H])[H])[n+]([H])c(N([H])[H])c1N([H])C/C(O)=N/S(=O)(=O)c1ccc([N+](=O)O)cc1
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 0.939 1.000 0.827 native_similarity final_rank_score -21.7107 -0.942835 21 7 Pose
OHD_TbNat_17
[H]OC(=C\C(=O)/C=C/c1ccc(O[H])c(OC)c1)/C=C/c1ccc(O[H])c(OC)c1
 T12
native IFP available
 T12
dockmulti_91311c650f2e_T12
 0.939 1.000 0.826 native_similarity final_rank_score -16.1213 -0.83502 17 11 Pose
Z49576389
[H]N(/N=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(S(=O)(=O)N([H])[H])cc1[N+](=O)O
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.939 1.000 0.825 native_similarity final_rank_score -20.3015 -0.88225 17 13 Pose
NMT-TY0927
[H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SC)nc1=O
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.939 1.000 0.825 native_similarity final_rank_score -24.1268 -1.04624 17 9 Pose
Z49719002
[H]Oc1ccc(/C=N/N([H])c2ccc(Cl)nn2)c(O)c1O[H]
 T12
native IFP available
 T12
dockmulti_91311c650f2e_T12
 0.939 1.000 0.825 native_similarity final_rank_score -23.4727 -1.42851 17 14 Pose
OSA_Lib_21
[H]N(C(=O)CCN1CCN(C)CC1)[C@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.938 0.998 0.829 native_similarity final_rank_score -13.4756 -0.361306 14 2 Pose
OHD_TB2022_21
[H]N([H])c1nc(N([H])[H])c2nc(C[N@+]([H])(Cc3ccccc3)Cc3ccc(Oc4ccc(OC)cc4)cc3)cnc2n1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.938 1.000 0.823 native_similarity final_rank_score -28.5727 -0.803058 21 10 Pose
OHD_Leishmania_126
[H]N([H])c1nc(N([H])[H])c2nc(CSc3ccc(C(=O)N4CCC(C(=O)OC)CC4)cn3)cnc2n1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.938 1.000 0.823 native_similarity final_rank_score -25.4636 -0.852745 21 9 Pose
OSA_Lib_133
[H]N(C(=O)C[N+]1([H])CCCCC1)[C@H]1C[C@]2([N+]([H])(C)C)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.938 0.987 0.846 native_similarity final_rank_score -16.4556 -0.476824 13 3 Pose
Z371324110
[H]N([H])S(=O)(=O)c1ccc(OCCC)cc1
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.938 1.000 0.822 native_similarity final_rank_score -18.9862 -1.59872 16 9 Pose
Z25399134
[H]N(C(=O)CSc1nnc(-c2ccccc2)n1[H])c1ccccc1
 T12
native IFP available
 T12
dockmulti_91311c650f2e_T12
 0.937 1.000 0.820 native_similarity final_rank_score -26.8354 -1.17826 16 8 Pose
KB_Leish_49
[H]Oc1c(-c2nc(CCc3ccccc3)n([H])n2)ncc2cccnc12
 T12
native IFP available
 T12
dockmulti_91311c650f2e_T12
 0.937 1.000 0.820 native_similarity final_rank_score -28.0849 -1.11825 16 10 Pose
MK154
[H]Oc1ccc(CCc2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.937 1.000 0.820 native_similarity final_rank_score -22.1306 -0.939659 17 10 Pose
Z49615787
[H]Oc1ccc(C(=O)N([H])/N=C/c2ccc([N+](=O)O)o2)cc1
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.937 1.000 0.820 native_similarity final_rank_score -22.6353 -1.35177 17 13 Pose
NMT-TY0566
[H]N([H])c1ccc(S(=O)(=O)Nc2c[n+]([H])c(N([H])[H])nc2N([H])[H])cc1
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 0.937 1.000 0.819 native_similarity final_rank_score -21.3601 -1.23722 17 9 Pose
TC489
[H]Oc1cc(CCn2cc([C@@]3(C)CN(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.937 1.000 0.819 native_similarity final_rank_score -25.0655 -0.698835 18 7 Pose
NMT-TY0429
[H]N/C(=N\S(=O)(=O)c1ccc(N([H])C(C)=O)cc1)N([H])[H]
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.936 1.000 0.818 native_similarity final_rank_score -19.3073 -1.25641 17 9 Pose
NMT-TY1027
[H]N(C(C)=O)c1ccc(S(=O)(=O)/N=c2\nc(C)ccn2[H])cc1
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.936 1.000 0.818 native_similarity final_rank_score -21.5982 -1.12469 17 9 Pose
TC419
[H]Oc1ccc(CCc2cc(COC[C@]3(C)C[N@@+]([H])(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)on2)cc1O[H]
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.936 1.000 0.818 native_similarity final_rank_score -18.7003 -0.491861 17 8 Pose
OHD_Leishmania_135
[H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(CC)c3ccc(C(=O)N4CCC(C(=O)OCC)CC4)cc3)nc12
 T07
native IFP available
 T07
dockmulti_91311c650f2e_T07
 0.936 1.000 0.818 native_similarity final_rank_score -36.6414 -1.05255 20 7 Pose
OHD_Leishmania_124
[H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(CC#C)c3ccc(C(=O)N4CCC(C(=O)OC)CC4)cc3)nc12
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.936 1.000 0.818 native_similarity final_rank_score -36.7571 -1.02689 20 9 Pose
KB_HAT_96
[H]N([H])C(=O)[C@@H]1CCN1c1nc(Cc2cccc(C#N)c2)cc(N([H])c2cc(C3CC3)nn2[H])n1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.936 1.000 0.817 native_similarity final_rank_score -22.8126 -0.580847 10 7 Pose
Z56940452
COc1ccc(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC(C)(C)CC4=O)cc1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.936 1.000 0.817 native_similarity final_rank_score -16.6045 -0.528649 10 4 Pose
Z31231479
[H]N(c1cccc(C(C)=O)c1)c1nc(-c2cccnc2)nc2ccccc12
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.936 1.000 0.817 native_similarity final_rank_score -13.8824 -0.695962 10 5 Pose
KB_chagas_179
[H]N([H])C(=O)c1ccccc1N([H])c1nc(N([H])C2CCCCC2)nc2c1ccn2[H]
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.936 1.000 0.817 native_similarity final_rank_score -9.9252 -0.689237 10 5 Pose
KB_HAT_125
[H]O[C@H]1CC[C@H](N([H])c2nc(Cc3ccccc3)cc(N([H])c3ncc(C)s3)n2)CC1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.936 1.000 0.817 native_similarity final_rank_score -21.8705 -0.696089 10 5 Pose
Z2217007926
[H]n1c(-c2ccc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2)nc2c(=O)n(CCC)c(=O)n([H])c21
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.936 1.000 0.817 native_similarity final_rank_score -16.6379 -0.482537 10 8 Pose
Z2940609369
[H]Oc1ccc(C[C@@H]2c3cc(O[H])c(O[H])cc3CCN2[H])cc1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.936 1.000 0.817 native_similarity final_rank_score -14.224 -0.906311 10 7 Pose
OSA_Lib_182
[H]N(CCC[N+]1([H])CCCC1)[C@H]1C[C@@]2([N+]3([H])CCN(C)CC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.936 1.000 0.817 native_similarity final_rank_score -13.4807 -0.359237 10 2 Pose
KB_HAT_30
[H]N(C)C(=O)Oc1ccc(C(=O)N([H])Cc2ccccc2)cc1OC(=O)N([H])C
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.936 1.000 0.817 native_similarity final_rank_score -16.7087 -0.687657 10 8 Pose
Z57985071
[H]N(C(=O)C[C@@H]1S/C(=N\c2ccccc2)N(CCc2cn([H])c3ccccc23)C1=O)c1ccccc1F
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.936 1.000 0.817 native_similarity final_rank_score -12.7062 -0.432939 10 3 Pose
OSA_Lib_78
[H]OC1CCN(CC(=O)O[C@H]2C[C@@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.936 1.000 0.817 native_similarity final_rank_score -15.5854 -0.340456 10 2 Pose
KB_chagas_181
[H]N(CCCC)c1nccc(-c2c(-c3ccc(F)cc3)nn3c(N4CCOCC4)cccc23)n1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.936 1.000 0.817 native_similarity final_rank_score -14.5157 -0.552543 10 4 Pose
Z56775559
[H]N(/N=C(/C)c1ccncc1)C(=O)c1ccc(O[C@H]2OCCO[C@H]2Oc2ccc(C(=O)N([H])/N=C(/C)c3ccncc3)cc2)cc1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.936 1.000 0.817 native_similarity final_rank_score -17.6097 -0.457385 10 9 Pose
Z49894309
[H]Oc1cc(/C=N\N([H])c2ncnc3sc4c(c23)CCCC4)ccc1OC
 T12
native IFP available
 T12
dockmulti_91311c650f2e_T12
 0.936 1.000 0.817 native_similarity final_rank_score -21.7494 -0.989735 18 10 Pose
OHD_MAC_13
[H]OCCOc1cccc(N([H])c2ncnc3c(N([H])/N=C/c4ccc(Cl)cc4)ncnc23)c1
 T12
native IFP available
 T12
dockmulti_91311c650f2e_T12
 0.936 1.000 0.816 native_similarity final_rank_score -23.8724 -0.815812 15 9 Pose
OHD_Leishmania_136
[H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(CC)c3ccc(C(=O)c4ccccc4)cc3)nc12
 T04
native IFP available
 T04
dockmulti_91311c650f2e_T04
 0.936 1.000 0.816 native_similarity final_rank_score -24.1252 -0.968364 14 8 Pose
OHD_Leishmania_19
[H]Oc1cc(C(=O)OCCSCCn2c([N+](=O)O)cnc2C)cc(O[H])c1O[H]
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.935 1.000 0.816 native_similarity final_rank_score -26.5933 -1.09654 19 11 Pose
TC321
[H]Oc1ccc(CCc2cc(COC[C@@]3(C)CN(Cc4ccccc4)c4c(C)cc(C)c(C)c4O3)on2)cc1O[H]
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.935 1.000 0.816 native_similarity final_rank_score -24.0929 -0.664629 17 9 Pose
OSA_Lib_252
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H](CN(CC[N@@+]4([H])CCc5ccccc5C4)C2)[C@@H](c2ccccc2)C3)CCCC1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.935 0.983 0.846 native_similarity final_rank_score -15.2934 -0.420428 13 3 Pose
OSA_Lib_234
[H][N+]1(CC[N+]([H])([H])[C@H]2C[C@]3([N+]4([H])CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCCC1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.935 0.983 0.846 native_similarity final_rank_score -14.5695 -0.474056 13 3 Pose
OSA_Lib_184
[H][N+]1(C)CCN([C@]23C[C@@H]([N+]([H])([H])CC(=O)N(CC)CC)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.935 0.983 0.846 native_similarity final_rank_score -10.8456 -0.387063 13 4 Pose
TC319
[H]Oc1ccc(CC(=O)O)c(O[H])c1
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.935 1.000 0.813 native_similarity final_rank_score -21.5428 -1.96965 16 9 Pose
Z49615969
[H]Oc1ccc(C(=O)N([H])/N=C/c2ccc(C(C)C)cc2)cc1
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.935 1.000 0.813 native_similarity final_rank_score -19.6302 -1.2287 16 10 Pose
Z56071560
[H]N(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.935 1.000 0.813 native_similarity final_rank_score -16.3316 -0.425724 15 4 Pose
Z16284068
[H]Oc1ccc(/C=C2\N=C(S[C@H](C)C(=O)N([H])[H])N(c3ccc(OC(F)F)cc3)C2=O)cc1OCC
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.935 1.000 0.813 native_similarity final_rank_score -19.1061 -0.611241 15 6 Pose
OHD_TB2022_20
[H]N([H])c1nc(N([H])[H])c2nc(CN(CC)c3ccc(C(=O)c4ccccc4)cc3)cnc2n1
 T07
native IFP available
 T07
dockmulti_91311c650f2e_T07
 0.934 1.000 0.813 native_similarity final_rank_score -39.8328 -1.30787 17 6 Pose
NMT-TY0549
[H]N([H])c1nc(N([H])[H])n([H])c(=O)c1N([H])CC(=O)N([H])S(=O)(=O)c1ccc(N([H])C(C)=O)cc1
 T07
native IFP available
 T07
dockmulti_91311c650f2e_T07
 0.934 1.000 0.813 native_similarity final_rank_score -32.7675 -1.17695 17 11 Pose
OHD_TB2022_20
[H]N([H])c1nc(N([H])[H])c2nc(CN(CC)c3ccc(C(=O)c4ccccc4)cc3)cnc2n1
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.934 1.000 0.813 native_similarity final_rank_score -37.5009 -1.23148 17 7 Pose
NMT-TY0601
[H]N([H])c1nc(SCc2ccccc2)n([H])c(=O)c1N([H])S(=O)(=O)c1ccc(N([H])C(C)=O)cc1
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.934 1.000 0.813 native_similarity final_rank_score -27.7469 -0.946675 17 9 Pose
OHD_Leishmania_126
[H]N([H])c1nc(N([H])[H])c2nc(CSc3ccc(C(=O)N4CCC(C(=O)OC)CC4)cn3)cnc2n1
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.934 1.000 0.813 native_similarity final_rank_score -31.9891 -1.00749 17 6 Pose
ulfkktlib_2746
[H]OCCCN([H])C(=O)c1cnn2c(=O)ccn(C)c12
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.934 1.000 0.812 native_similarity final_rank_score -19.7704 -1.31091 15 10 Pose
OHD_MAC_54
[H]OCCCOc1ccc(N([H])c2ncnc3c(N([H])/N=C/c4ccc(O)cc4)ncnc23)cc1
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.934 1.000 0.812 native_similarity final_rank_score -8.72956 -0.781282 15 11 Pose
Z56838410
[H]Oc1ccc(N([H])C(=O)CCCN2C(=O)/C(=C\c3cccs3)SC2=S)cc1
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.934 1.000 0.812 native_similarity final_rank_score -21.6 -1.0084 15 9 Pose
OHD_Leishmania_259
[H]Oc1ccc(C(=O)C/N=N/c2ccc(O[H])c(OC)c2)cc1
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.934 1.000 0.811 native_similarity final_rank_score -20.3608 -1.06088 14 7 Pose
Z104500108
[H]Oc1ccc(/C=C\C(=O)CC(=O)/C=C\c2ccc(O)c(OC)c2)cc1OC
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.934 1.000 0.811 native_similarity final_rank_score -17.7305 -0.660286 16 7 Pose
OHD_Leishmania_124
[H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(CC#C)c3ccc(C(=O)N4CCC(C(=O)OC)CC4)cc3)nc12
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.933 1.000 0.810 native_similarity final_rank_score -22.8523 -0.766897 22 9 Pose
Z49605060
[H]Oc1ccc(/C=N\N=C(/O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1O[H]
 T12
native IFP available
 T12
dockmulti_91311c650f2e_T12
 0.932 1.000 0.807 native_similarity final_rank_score -22.6681 -0.981867 18 9 Pose
Z56821211
[H]Oc1cc(/C=N\N([H])C(=O)CSc2nc3ccccc3n2C)ccc1O
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 0.932 1.000 0.807 native_similarity final_rank_score -21.1051 -0.887602 18 8 Pose
Z53840331
[H]N([H])S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)ccc1Cl
 T12
native IFP available
 T12
dockmulti_91311c650f2e_T12
 0.932 1.000 0.806 native_similarity final_rank_score -14.5541 -0.969138 17 12 Pose
OSA_Lib_78
[H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.932 0.990 0.824 native_similarity final_rank_score -24.8958 -0.616642 13 6 Pose
NMT-TY0621
[H]N([H])c1nc(SC2CCCCC2)nc(O)c1N([H])S(=O)(=O)c1ccc(N([H])C(C)=O)cc1
 T11
native IFP available
 T11
dockmulti_91311c650f2e_T11
 0.932 1.000 0.804 native_similarity final_rank_score -21.5775 -0.721886 14 6 Pose
NMT-TY0573
[H]N(C/C(O)=N/S(=O)(=O)c1ccc(N([H])C(C)=O)cc1)c1cn([H])c(=O)n([H])c1=O
 T11
native IFP available
 T11
dockmulti_91311c650f2e_T11
 0.932 1.000 0.804 native_similarity final_rank_score -23.7938 -0.9619 14 7 Pose
OHD_Leishmania_406
[H]N([H])c1nc(N([H])[H])c2cnc(N(C)[C@@H](C)c3ccc(Oc4ccc(OC)cc4)cc3)nc2n1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.931 1.000 0.804 native_similarity final_rank_score -26.0099 -0.87575 19 9 Pose
MK190
[H]OCc1ccc(Cl)c(C(=O)N([H])CC2(COc3ccc(-c4cc(=S)ss4)cc3)CCCCC2)c1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.931 1.000 0.804 native_similarity final_rank_score -25.8454 -0.816947 19 6 Pose
OHD_Leishmania_127
[H]OCCCN(Cc1cnc2nc(N([H])[H])nc(N([H])[H])c2[n+]1[H])c1ccc(C(=O)N2CCC(C(=O)OC)CC2)cc1
 T07
native IFP available
 T07
dockmulti_91311c650f2e_T07
 0.931 1.000 0.804 native_similarity final_rank_score -38.3869 -1.05669 21 7 Pose
OSA_Lib_237
[H]N(C[N+]1([H])CCCC1)[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.931 0.992 0.817 native_similarity final_rank_score -15.7572 -0.454885 10 2 Pose
Z166606608
[H]Oc1n[n+]([H])c(Cc2ccc(F)c(N3C(=O)CCC3=O)c2)c2ccccc12
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.931 1.000 0.803 native_similarity final_rank_score -22.8446 -0.883964 17 7 Pose