40 compounds in matrix
240 best compound-target hits listed
22 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 | T01 | T02 | T03 | T04 | T05 | T06 | T07 | T08 | T09 | T10 | T11 | T12 | T13 | T14 | T15 | T16 | T17 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
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 | 2 | 1.00 | 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 | |||||||||||||||||||||
|
RAB5A
[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(n2c([H])nc3c(=O)n([H])c(N([H])[H])nc32)O[C@]1([H])C([H])([H])O[P@@](=O)([O-])OP(=O)([O-])[O-]
|
1.000 | 1.000 | 1 | 1.00 | |||||||||||||||||||||
|
ligand
[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 | |||||||||||||||||||||
|
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 | 0.949 | 5 | 0.89 | 0.95 | 0.91 | 1.00 | 1.00 | |||||||||||||||||
|
KB_Leish_41
[H]N(CC[N+]([H])([H])[H])c1ccc(-c2ccnc(N([H])c3cccc(CN4CCOCC4)c3)n2)cc1C#N
|
0.984 | 0.873 | 7 | 0.84 | 0.85 | 0.91 | 0.85 | 0.83 | 0.85 | 0.98 | |||||||||||||||
|
ulfkktlib_1030
[H]OC[C@@H](O[H])[C@@H](O[H])[C@H](O[H])[C@@H](O[H])c1nnc2cnccn12
|
0.984 | 0.897 | 4 | 0.85 | 0.98 | 0.95 | 0.81 | ||||||||||||||||||
|
NMT-TY0939
[H]N([H])c1c(NS(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCC(=O)O)n1[H]
|
0.981 | 0.849 | 9 | 0.80 | 0.80 | 0.84 | 0.83 | 0.83 | 0.77 | 0.98 | 0.80 | 0.98 | |||||||||||||
|
Z89541367
[H]N(C(=O)Cc1nn([H])c(=O)c2ccccc12)[C@@H](C)c1ccc2c(c1)CCCC2
|
0.980 | 0.871 | 3 | 0.84 | 0.98 | 0.79 | |||||||||||||||||||
|
Z49719002
[H]Oc1c(O)ccc(/C=N/Nc2ccc(Cl)nn2)c1O[H]
|
0.979 | 0.836 | 9 | 0.83 | 0.80 | 0.83 | 0.84 | 0.92 | 0.98 | 0.81 | 0.73 | 0.77 | |||||||||||||
|
NMT-TY0823
[H]N([H])c1nc(N([H])[H])c(N([H])S(=O)(=O)c2ccccc2)c(N([H])[H])n1
|
0.977 | 0.852 | 3 | 0.98 | 0.81 | 0.77 | |||||||||||||||||||
|
NMT-TY0579
[H]N([H])c1nc(SCC(=O)O)n([H])c(=O)c1N([H])S(=O)(=O)c1ccc([N+](=O)O)cc1
|
0.976 | 0.906 | 6 | 0.88 | 0.79 | 0.96 | 0.98 | 0.87 | 0.97 | ||||||||||||||||
|
OHD_Babesia_62
[H]N([H])c1nc2ccc(CN([H])c3cc(OC)ccc3OC)c(Cl)c2c(N([H])[H])[n+]1[H]
|
0.974 | 0.876 | 7 | 0.87 | 0.86 | 0.84 | 0.97 | 0.89 | 0.90 | 0.80 | |||||||||||||||
|
OHD_TB2022_42
[H]N([H])c1nc2ccc(CN([H])c3ccccc3OC)cc2c(N([H])[H])[n+]1[H]
|
0.974 | 0.876 | 7 | 0.83 | 0.83 | 0.97 | 0.90 | 0.91 | 0.92 | 0.76 | |||||||||||||||
|
OHD_TB2022_44
[H]N([H])c1nc(N([H])[H])[n+]([H])c2ccc(CN([H])c3cc(Cl)ccc3Cl)cc12
|
0.974 | 0.848 | 10 | 0.85 | 0.84 | 0.80 | 0.97 | 0.90 | 0.93 | 0.78 | 0.77 | 0.73 | 0.89 | ||||||||||||
|
MK24
[H]Oc1c(C)c(C)c2c(c1C[N+]1([H])CCN(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC1)CCC(C)(C)O2
|
0.972 | 0.882 | 5 | 0.82 | 0.80 | 0.97 | 0.93 | 0.89 | |||||||||||||||||
|
Z19577747
[H]N(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC)c(OC)c1)c1cccc(S(=O)(=O)N([H])[H])c1
|
0.972 | 0.876 | 7 | 0.86 | 0.94 | 0.89 | 0.78 | 0.75 | 0.97 | 0.94 | |||||||||||||||
|
OHD_MAC_5
[H]Oc1ccc(/C=[N+](\[H])Nc2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc1OC
|
0.972 | 0.856 | 6 | 0.85 | 0.74 | 0.77 | 0.88 | 0.92 | 0.97 | ||||||||||||||||
|
KB_chagas_92
[H][n+]1ccn(-c2ccc(C[N@+]3([H])CC[C@H](n4nnnc4CN(C)Cc4ccccc4)CC3)cc2)c1
|
0.972 | 0.849 | 5 | 0.82 | 0.85 | 0.86 | 0.75 | 0.97 | |||||||||||||||||
|
KB_Leish_48
[H]Oc1c(-c2nc(C)n([H])n2)nc(N([H])Cc2ccc(Cl)cc2)c2cccnc12
|
0.972 | 0.846 | 8 | 0.85 | 0.81 | 0.83 | 0.85 | 0.83 | 0.86 | 0.77 | 0.97 | ||||||||||||||
|
NMT-TY0970
[H]N([H])c1c(NS(=O)(=O)c2ccccc2[N+](=O)O)c(=O)nc(SCC(=O)O)n1[H]
|
0.971 | 0.833 | 3 | 0.77 | 0.76 | 0.97 | |||||||||||||||||||
|
OHD_TC1_184
[H]N1C(=O)[C@@H](CC(=O)O)S/C1=N/N=C\c1ccccc1Cl
|
0.970 | 0.970 | 1 | 0.97 | |||||||||||||||||||||
|
OHD_TC1_185
[H]Oc1ccc(/C=N\N=C2\S[C@H](CC(=O)O)C(=O)N2[H])cc1OC
|
0.970 | 0.923 | 3 | 0.87 | 0.93 | 0.97 | |||||||||||||||||||
|
KB_Leish_101
[H]N(c1ccc(C)cn1)c1nc([C@H]2CCC[N@+]2([H])Cc2ccn([H])n2)cs1
|
0.969 | 0.856 | 3 | 0.89 | 0.71 | 0.97 | |||||||||||||||||||
|
Z56779935
[H]N([H])C(=O)/C(C#N)=C\c1ccc(OC(=O)c2ccccn2)cc1
|
0.967 | 0.967 | 1 | 0.97 | |||||||||||||||||||||
|
Z45635483
[H]N([H])S(=O)(=O)c1cccc(N([H])S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
|
0.966 | 0.840 | 9 | 0.84 | 0.83 | 0.78 | 0.97 | 0.90 | 0.79 | 0.79 | 0.73 | 0.94 | |||||||||||||
|
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 | 0.881 | 13 | 0.80 | 0.86 | 0.90 | 0.92 | 0.97 | 0.92 | 0.91 | 0.91 | 0.88 | 0.91 | 0.75 | 0.82 | 0.90 | |||||||||
|
KB_Leish_54
CN(C)S(=O)(=O)c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1
|
0.964 | 0.837 | 7 | 0.84 | 0.89 | 0.82 | 0.96 | 0.77 | 0.73 | 0.84 | |||||||||||||||
|
Z1521554012
[H]Oc1ccc(/N=N\c2ccc(S(=O)(=O)N([H])c3ccccn3)cc2)cc1C(=O)O
|
0.964 | 0.834 | 8 | 0.76 | 0.83 | 0.78 | 0.96 | 0.75 | 0.85 | 0.80 | 0.94 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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 selection_import_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 selection_import_t17 |
1.000 | - | 1.000 | native_similarity | - | - | - | 12 | 1 | 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 selection_import_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 selection_import_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 selection_import_t12 |
1.000 | - | 1.000 | native_similarity | - | - | - | 16 | 16 | Pose |
| ligand [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] |
T05 native IFP available |
T05 selection_import_t05 |
1.000 | - | 1.000 | native_similarity | - | - | - | 17 | 9 | 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 selection_import_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 selection_import_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 selection_import_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 selection_import_t07 |
1.000 | - | 1.000 | native_similarity | - | - | - | 19 | 6 | 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 selection_import_t08 |
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 selection_import_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] |
T01 native IFP available |
T01 selection_import_t01 |
1.000 | - | 1.000 | native_similarity | - | - | - | 21 | 5 | 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 selection_import_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 selection_import_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 selection_import_t09 |
1.000 | - | 1.000 | native_similarity | - | - | - | 21 | 9 | Pose |
| RAB5A [H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(n2c([H])nc3c(=O)n([H])c(N([H])[H])nc32)O[C@]1([H])C([H])([H])O[P@@](=O)([O-])OP(=O)([O-])[O-] |
T22 native IFP available |
T22 selection_import_t22 |
1.000 | - | 1.000 | native_similarity | - | - | - | 21 | 16 | 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 selection_import_t19 |
1.000 | - | 1.000 | native_similarity | - | - | - | 27 | 16 | 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 selection_import_t20 |
0.984 | 1.000 | 0.956 | native_similarity | final_rank_score | -16.016 | -0.633174 | 9 | 7 | Pose |
| ulfkktlib_1030 [H]OC[C@@H](O[H])[C@@H](O[H])[C@H](O[H])[C@@H](O[H])c1nnc2cnccn12 |
T10 native IFP available |
T10 selection_import_t10 |
0.984 | 1.000 | 0.955 | native_similarity | final_rank_score | -18.3183 | -1.28581 | 17 | 15 | Pose |
| NMT-TY0939 [H]N([H])c1c(NS(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCC(=O)O)n1[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.981 | 1.000 | 0.945 | native_similarity | final_rank_score | -17.3373 | -0.989799 | 17 | 15 | Pose |
| Z89541367 [H]N(C(=O)Cc1nn([H])c(=O)c2ccccc12)[C@@H](C)c1ccc2c(c1)CCCC2 |
T17 native IFP available |
T17 selection_import_t17 |
0.980 | 1.000 | 0.943 | native_similarity | final_rank_score | -21.5816 | -0.849359 | 14 | 3 | Pose |
| Z49719002 [H]Oc1c(O)ccc(/C=N/Nc2ccc(Cl)nn2)c1O[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.979 | 1.000 | 0.940 | native_similarity | final_rank_score | -29.2551 | -1.66906 | 16 | 16 | Pose |
| NMT-TY0939 [H]N([H])c1c(NS(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCC(=O)O)n1[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.979 | 1.000 | 0.939 | native_similarity | final_rank_score | -24.4372 | -0.970214 | 15 | 16 | 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 selection_import_t06 |
0.977 | 1.000 | 0.933 | native_similarity | final_rank_score | -23.7482 | -1.21498 | 19 | 11 | Pose |
| NMT-TY0579 [H]N([H])c1nc(SCC(=O)O)n([H])c(=O)c1N([H])S(=O)(=O)c1ccc([N+](=O)O)cc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.976 | 1.000 | 0.930 | native_similarity | final_rank_score | -23.3942 | -1.05304 | 16 | 15 | Pose |
| OHD_TB2022_44 [H]N([H])c1nc(N([H])[H])[n+]([H])c2ccc(CN([H])c3cc(Cl)ccc3Cl)cc12 |
T06 native IFP available |
T06 selection_import_t06 |
0.974 | 1.000 | 0.925 | native_similarity | final_rank_score | -25.2304 | -1.30567 | 21 | 6 | Pose |
| OHD_Babesia_62 [H]N([H])c1nc2ccc(CN([H])c3cc(OC)ccc3OC)c(Cl)c2c(N([H])[H])[n+]1[H] |
T06 native IFP available |
T06 selection_import_t06 |
0.974 | 1.000 | 0.925 | native_similarity | final_rank_score | -27.1771 | -1.13474 | 21 | 5 | Pose |
| OHD_TB2022_42 [H]N([H])c1nc2ccc(CN([H])c3ccccc3OC)cc2c(N([H])[H])[n+]1[H] |
T06 native IFP available |
T06 selection_import_t06 |
0.974 | 1.000 | 0.925 | native_similarity | final_rank_score | -24.555 | -1.22995 | 21 | 6 | Pose |
| KB_chagas_92 [H][n+]1ccn(-c2ccc(C[N@+]3([H])CC[C@H](n4nnnc4CN(C)Cc4ccccc4)CC3)cc2)c1 |
T20 native IFP available |
T20 selection_import_t20 |
0.972 | 1.000 | 0.920 | native_similarity | final_rank_score | -19.6221 | -0.565902 | 10 | 6 | Pose |
| KB_Leish_48 [H]Oc1c(-c2nc(C)n([H])n2)nc(N([H])Cc2ccc(Cl)cc2)c2cccnc12 |
T20 native IFP available |
T20 selection_import_t20 |
0.972 | 1.000 | 0.920 | native_similarity | final_rank_score | -16.7503 | -0.786201 | 10 | 5 | Pose |
| Z19577747 [H]N(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC)c(OC)c1)c1cccc(S(=O)(=O)N([H])[H])c1 |
T20 native IFP available |
T20 selection_import_t20 |
0.972 | 1.000 | 0.920 | native_similarity | final_rank_score | -10.3461 | -0.543323 | 10 | 5 | Pose |
| OHD_MAC_5 [H]Oc1ccc(/C=[N+](\[H])Nc2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc1OC |
T20 native IFP available |
T20 selection_import_t20 |
0.972 | 1.000 | 0.920 | native_similarity | final_rank_score | -12.2869 | -0.518654 | 10 | 7 | Pose |
| MK24 [H]Oc1c(C)c(C)c2c(c1C[N+]1([H])CCN(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC1)CCC(C)(C)O2 |
T20 native IFP available |
T20 selection_import_t20 |
0.972 | 1.000 | 0.920 | native_similarity | final_rank_score | -13.2375 | -0.590291 | 10 | 6 | Pose |
| NMT-TY0970 [H]N([H])c1c(NS(=O)(=O)c2ccccc2[N+](=O)O)c(=O)nc(SCC(=O)O)n1[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.971 | 1.000 | 0.916 | native_similarity | final_rank_score | -26.4134 | -0.936507 | 15 | 16 | Pose |
| NMT-TY0579 [H]N([H])c1nc(SCC(=O)O)n([H])c(=O)c1N([H])S(=O)(=O)c1ccc([N+](=O)O)cc1 |
T21 native IFP available |
T21 selection_import_t21 |
0.971 | 1.000 | 0.916 | native_similarity | final_rank_score | -22.589 | -0.929617 | 15 | 16 | Pose |
| OHD_TC1_185 [H]Oc1ccc(/C=N\N=C2\S[C@H](CC(=O)O)C(=O)N2[H])cc1OC |
T21 native IFP available |
T21 selection_import_t21 |
0.970 | 1.000 | 0.915 | native_similarity | final_rank_score | -24.1889 | -1.13058 | 16 | 16 | Pose |
| OHD_TC1_184 [H]N1C(=O)[C@@H](CC(=O)O)S/C1=N/N=C\c1ccccc1Cl |
T21 native IFP available |
T21 selection_import_t21 |
0.970 | 1.000 | 0.915 | native_similarity | final_rank_score | -28.1641 | -1.19943 | 16 | 13 | 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 selection_import_t20 |
0.969 | 1.000 | 0.912 | native_similarity | final_rank_score | -22.6019 | -0.843529 | 7 | 5 | Pose |
| Z56779935 [H]N([H])C(=O)/C(C#N)=C\c1ccc(OC(=O)c2ccccn2)cc1 |
T10 native IFP available |
T10 selection_import_t10 |
0.967 | 1.000 | 0.905 | native_similarity | final_rank_score | -25.4018 | -1.13773 | 18 | 16 | Pose |
| Z45635483 [H]N([H])S(=O)(=O)c1cccc(N([H])S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1 |
T10 native IFP available |
T10 selection_import_t10 |
0.966 | 1.000 | 0.904 | native_similarity | final_rank_score | -26.4406 | -1.15028 | 16 | 13 | Pose |
| Z104482518 [H]OC(=O)CCc1cn([H])c2ccccc12 |
T21 native IFP available |
T21 selection_import_t21 |
0.966 | 1.000 | 0.904 | native_similarity | final_rank_score | -22.7432 | -1.78513 | 15 | 11 | 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 selection_import_t06 |
0.966 | 1.000 | 0.902 | native_similarity | final_rank_score | -28.6914 | -1.01128 | 21 | 7 | Pose |
| Z1521554012 [H]Oc1ccc(/N=N\c2ccc(S(=O)(=O)N([H])c3ccccn3)cc2)cc1C(=O)O |
T12 native IFP available |
T12 selection_import_t12 |
0.964 | 1.000 | 0.896 | native_similarity | final_rank_score | -22.5162 | -0.987943 | 17 | 16 | Pose |
| KB_Leish_54 CN(C)S(=O)(=O)c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1 |
T12 native IFP available |
T12 selection_import_t12 |
0.964 | 1.000 | 0.896 | native_similarity | final_rank_score | -28.0949 | -1.18388 | 17 | 12 | Pose |
| NMT-TY0935 [H]N([H])c1cccc(S(=O)(=O)N([H])c2c(N([H])[H])n([H])c(SCC(=O)O)nc2=O)c1 |
T12 native IFP available |
T12 selection_import_t12 |
0.964 | 1.000 | 0.896 | native_similarity | final_rank_score | -30.5852 | -1.27 | 15 | 16 | Pose |
| Z88883356 [H]N1C(=O)CCc2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc21 |
T10 native IFP available |
T10 selection_import_t10 |
0.964 | 1.000 | 0.896 | native_similarity | final_rank_score | -23.0081 | -1.12299 | 18 | 11 | Pose |
| ulfkktlib_400 [H]O[C@@H](c1ccc(S(C)(=O)=O)cc1)[C@H](C(=O)OCC)N([H])[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.963 | 1.000 | 0.896 | native_similarity | final_rank_score | -18.9978 | -1.43572 | 18 | 13 | Pose |
| NMT-TY0475 [H]N([H])c1ccc(S(=O)(=O)N([H])c2ccc(S(=O)(=O)N([H])CC(=O)O)cc2)cc1 |
T21 native IFP available |
T21 selection_import_t21 |
0.963 | 1.000 | 0.895 | native_similarity | final_rank_score | -21.3663 | -0.958639 | 17 | 14 | Pose |
| Z49558975 [H]Oc1ccc(/C=N\N([H])C(=O)c2ccc3c(c2)nc(C)n3CC)c(O[H])c1O |
T21 native IFP available |
T21 selection_import_t21 |
0.963 | 1.000 | 0.893 | native_similarity | final_rank_score | -23.7588 | -1.0456 | 16 | 12 | Pose |
| Z426041342 [H]N(c1ccc(C2=NN(S(=O)(=O)CC)[C@H](c3ccccc3)C2)cc1)S(C)(=O)=O |
T21 native IFP available |
T21 selection_import_t21 |
0.963 | 1.000 | 0.893 | native_similarity | final_rank_score | -20.354 | -0.929845 | 16 | 13 | Pose |
| MK132 [H]O[C@@H]1[C@H](O[H])[C@@H](CO[N+](=O)O)O[C@@H]1n1cnc2c(N([H])Cc3ccccc3)ncnc21 |
T21 native IFP available |
T21 selection_import_t21 |
0.963 | 1.000 | 0.893 | native_similarity | final_rank_score | -24.4043 | -0.86354 | 16 | 16 | Pose |
| MK220 [H]Oc1ccc(CCn2cc(CC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -18.3404 | -0.705542 | 11 | 7 | Pose |
| NMT-TY0957 [H]/N=c1/c(N([H])S(=O)(=O)c2cccc(N([H])[H])c2)c(O)nc(SCCc2ccccc2)n1[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -24.0584 | -0.897972 | 11 | 9 | Pose |
| MK33 [H]Oc1c(C)c(C)c2c(c1CC[N@+]([H])(C)CCc1ccc(NS(C)(=O)=O)cc1)CCC(C)(C)O2 |
T20 native IFP available |
T20 selection_import_t20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -16.2823 | -0.604967 | 11 | 8 | 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 selection_import_t20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -25.6744 | -0.629977 | 11 | 10 | Pose |
| TC342 [H]Oc1cccc(-c2c(C)c(C)c3c(c2C)[N+]([H])([H])C[C@](C)(COCc2cn(CCc4ccc(O[H])c(O[H])c4)nn2)O3)c1 |
T20 native IFP available |
T20 selection_import_t20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -19.2044 | -0.575422 | 11 | 8 | Pose |
| MK212 [H]Oc1ccc(CCn2nncc2[C@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc1O[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -18.4792 | -0.67916 | 11 | 5 | Pose |
| MK219 [H]Oc1ccc(CCCn2cc(C[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -19.1227 | -0.655457 | 11 | 7 | 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 selection_import_t20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -20.9747 | -0.691317 | 11 | 7 | Pose |
| ulfkktlib_2006 [H]Oc1ccc(-n2cc(C(=O)OC)c3oc(=O)c(CCN([H])C(=O)c4ccccc4)cc3c2=O)cc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -24.6115 | -0.558321 | 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 selection_import_t20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -19.6174 | -0.5118 | 11 | 6 | Pose |
| Z49734016 [H]Oc1cccc(/C=N/N([H])C(=O)c2ccc(CSc3nc(C)cc(C)n3)cc2)c1O[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -19.561 | -0.728846 | 11 | 7 | Pose |
| TC313 [H]N([H])C(=O)c1c(N([H])C(=O)c2ccc(N([H])S(=O)(=O)c3ccccc3)cc2)sc2c1CCCC2 |
T20 native IFP available |
T20 selection_import_t20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -21.7857 | -0.630392 | 11 | 6 | Pose |
| KB_Leish_55 [H]N(Cc1ccccc1Cl)c1cc(C2CC2)nc(-c2n(C)cc[n+]2[H])n1 |
T20 native IFP available |
T20 selection_import_t20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -13.3191 | -0.812144 | 11 | 3 | Pose |
| KB_chagas_163 [H]N([H])c1c2c(-c3ccc(Cl)cc3)nc(N3CC[N+]([H])(C)CC3)nc2nn1C |
T20 native IFP available |
T20 selection_import_t20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -22.0382 | -0.869564 | 11 | 4 | Pose |
| Z2939836159 [H]OC(=O)[C@@H](CCc1nnnn1[H])N([H])[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -22.4643 | -2.00931 | 14 | 16 | Pose |
| OHD_MAC_12 [H]OCCOc1cccc(N([H])c2ncnc3c(N([H])/N=C/c4ccc(Br)cc4)ncnc23)c1 |
T12 native IFP available |
T12 selection_import_t12 |
0.962 | 1.000 | 0.890 | native_similarity | final_rank_score | -22.8453 | -0.959472 | 16 | 11 | Pose |
| Z19503272 [H]N(Cc1ccco1)C(=O)N([H])C(=O)CSc1nnnn1-c1ccccc1OCC |
T12 native IFP available |
T12 selection_import_t12 |
0.962 | 1.000 | 0.890 | native_similarity | final_rank_score | -25.9482 | -0.969968 | 16 | 15 | Pose |
| OHD_Babesia_25 [H]N(C)c1nc(N([H])C)c2c(ncc(CN(C)c3ccc(C(=O)N([H])[C@@H](CCC(=O)O)C(=O)OC)cc3)[n+]2[H])n1 |
T06 native IFP available |
T06 selection_import_t06 |
0.961 | 1.000 | 0.888 | native_similarity | final_rank_score | -19.9222 | -0.706948 | 22 | 10 | Pose |
| OHD_MAC_67 [H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)[n+]([H])cnc23)cc1O[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.960 | 1.000 | 0.887 | native_similarity | final_rank_score | -19.9813 | -0.853485 | 18 | 11 | Pose |
| TC287 [H]Oc1ccc(CCn2cc(CN([H])[H])nn2)c(O[H])c1 |
T10 native IFP available |
T10 selection_import_t10 |
0.960 | 1.000 | 0.887 | native_similarity | final_rank_score | -25.7697 | -1.8538 | 18 | 14 | Pose |
| NMT-TY0549 [H]N([H])c1nc(N([H])[H])n([H])c(=O)c1N([H])C/C(O)=N/S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.960 | 1.000 | 0.886 | native_similarity | final_rank_score | -36.0618 | -1.2862 | 17 | 15 | Pose |
| OHD_Leishmania_294 [H]N1CCN(c2ccc(-c3cc(Cn4ccnc4[N+](=O)O)on3)cc2)CC1 |
T12 native IFP available |
T12 selection_import_t12 |
0.960 | 1.000 | 0.886 | native_similarity | final_rank_score | -27.7158 | -1.10478 | 17 | 14 | Pose |
| NMT-TY0975 [H]N([H])c1c(N([H])S(=O)(=O)c2ccccc2)c(=O)nc(SCC(=O)O)n1[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.960 | 1.000 | 0.886 | native_similarity | final_rank_score | -29.1696 | -1.26916 | 15 | 16 | Pose |
| OHD_Leishmania_134 [H]OCCCN(Cc1cnc2nc(N([H])[H])nc(N([H])[H])c2n1)c1ccc(CC(=O)N2CCC[C@@H]2C(=O)N([H])[H])cc1 |
T05 native IFP available |
T05 selection_import_t05 |
0.960 | 1.000 | 0.886 | native_similarity | final_rank_score | -30.3693 | -0.997797 | 18 | 11 | Pose |
| OHD_Leishmania_128 [H]N([H])c1nc(N([H])[H])c2nc(CN([H])c3ccc(CC(=O)N4CCC(C(=O)OC)CC4)cc3)cnc2n1 |
T05 native IFP available |
T05 selection_import_t05 |
0.960 | 1.000 | 0.884 | native_similarity | final_rank_score | -28.6237 | -0.843453 | 15 | 7 | Pose |
| Z275023564 [H]N([H])C(=O)c1c(/N=C(\O)CN([H])S(=O)(=O)c2ccc(C(C)(C)C)cc2)sc2c1CCCC2 |
T13 native IFP available |
T13 selection_import_t13 |
0.959 | 1.000 | 0.884 | native_similarity | final_rank_score | -47.8733 | -0.989066 | 20 | 14 | Pose |
| ulfkktlib_804 [H]N(C(=O)OCc1ccccc1)[C@@H]1C(=O)N2[C@@H](C(=O)OC(C)(C)C)C[C@@H](c3ccccc3)N2[C@H]1c1ccccc1 |
T17 native IFP available |
T17 selection_import_t17 |
0.959 | 1.000 | 0.882 | native_similarity | final_rank_score | -20.3699 | -0.570096 | 17 | 2 | Pose |
| Z49610429 [H]Oc1ccc(/C=N\NS(=O)(=O)c2ccc(C)c([N+](=O)O)c2)cc1OC |
T10 native IFP available |
T10 selection_import_t10 |
0.959 | 1.000 | 0.882 | native_similarity | final_rank_score | -25.261 | -1.13052 | 17 | 11 | Pose |
| Z2755722093 [H]OC(=O)[C@H](CSc1nc2ccccc2s1)N([H])[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.959 | 1.000 | 0.882 | native_similarity | final_rank_score | -22.3636 | -1.55587 | 15 | 11 | Pose |
| Z49615771 [H]Oc1ccc(/C(O)=N/N=C\c2ccccc2O[H])cc1 |
T21 native IFP available |
T21 selection_import_t21 |
0.959 | 1.000 | 0.882 | native_similarity | final_rank_score | -23.8961 | -1.3028 | 15 | 7 | Pose |
| Z25217831 [H]Oc1ccc(C(=O)OCCCOc2ccc(F)cc2)c(O[H])c1 |
T10 native IFP available |
T10 selection_import_t10 |
0.957 | 1.000 | 0.878 | native_similarity | final_rank_score | -13.374 | -1.16375 | 18 | 13 | Pose |
| MK27 [H]Oc1c(C)c(C)c2c(c1C[N+]1([H])CCN(CCOc3ccc(N([H])S(C)(=O)=O)cc3)CC1)CCC(C)(C)O2 |
T10 native IFP available |
T10 selection_import_t10 |
0.957 | 1.000 | 0.878 | native_similarity | final_rank_score | -14.4168 | -0.687821 | 18 | 13 | Pose |
| KB_HAT_181 [H]N(c1ccc(S(=O)(=O)N([H])[H])cc1)c1nccc(-c2cnn3ncccc23)n1 |
T10 native IFP available |
T10 selection_import_t10 |
0.957 | 1.000 | 0.877 | native_similarity | final_rank_score | -21.9275 | -1.03292 | 16 | 13 | Pose |
| Z21485324 N#Cc1cccc(CSc2nnc(-c3ccncc3)o2)c1 |
T10 native IFP available |
T10 selection_import_t10 |
0.957 | 1.000 | 0.877 | native_similarity | final_rank_score | -26.7794 | -1.28514 | 16 | 11 | Pose |
| Z2588062695 [H]OC(=O)[C@H](CCCn1ccnc1N([H])[H])N([H])[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.957 | 1.000 | 0.877 | native_similarity | final_rank_score | -20.8541 | -1.75566 | 16 | 16 | Pose |
| Z30900005 [H]N([H])C(=O)C1CCN(C(=O)CCN([H])S(=O)(=O)c2ccccc2F)CC1 |
T12 native IFP available |
T12 selection_import_t12 |
0.957 | 1.000 | 0.876 | native_similarity | final_rank_score | -26.2933 | -1.16046 | 17 | 13 | Pose |
| ulfkktlib_3748 [H]N(CC(=O)O)/C(O)=C(/C=N/c1nc(C)cc(C)n1)N([H])C(=O)c1ccccc1 |
T21 native IFP available |
T21 selection_import_t21 |
0.957 | 1.000 | 0.876 | native_similarity | final_rank_score | -20.3725 | -0.917818 | 18 | 13 | Pose |
| Z104497306 [H]N([H])c1nccc(N([H])c2ccc(S(=O)(=O)N([H])[H])cc2)n1 |
T12 native IFP available |
T12 selection_import_t12 |
0.956 | 1.000 | 0.876 | native_similarity | final_rank_score | -23.8017 | -1.51719 | 18 | 14 | Pose |
| OHD_Leishmania_133 [H]OCCCN(Cc1cnc2c(n1)c(N([H])[H])nc(N([H])[H])[n+]2[H])c1ccc(CC(=O)N2CCC(C(=O)N([H])[H])CC2)cc1 |
T06 native IFP available |
T06 selection_import_t06 |
0.956 | 1.000 | 0.875 | native_similarity | final_rank_score | -26.3168 | -0.855 | 23 | 8 | Pose |
| NMT-TY0579 [H]N([H])c1nc(SCC(=O)O)n([H])c(=O)c1N([H])S(=O)(=O)c1ccc([N+](=O)O)cc1 |
T10 native IFP available |
T10 selection_import_t10 |
0.956 | 1.000 | 0.874 | native_similarity | final_rank_score | -19.593 | -0.912171 | 17 | 16 | Pose |
| Z31309289 N#Cc1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1 |
T10 native IFP available |
T10 selection_import_t10 |
0.956 | 1.000 | 0.874 | native_similarity | final_rank_score | -17.395 | -1.22168 | 17 | 11 | Pose |
| NMT-TY0475 [H]N([H])c1ccc(S(=O)(=O)N([H])c2ccc(S(=O)(=O)N([H])CC(=O)O)cc2)cc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.956 | 1.000 | 0.874 | native_similarity | final_rank_score | -29.8786 | -1.29388 | 16 | 15 | Pose |
| OHD_MAC_15 [H]OCCCOc1cccc(N([H])c2c3c(nc[n+]2[H])/c(=N\[N+]([H])=C\c2ccc(O[H])c(OC)c2)ncn3[H])c1 |
T20 native IFP available |
T20 selection_import_t20 |
0.956 | 1.000 | 0.874 | native_similarity | final_rank_score | -13.2891 | -0.555888 | 8 | 5 | Pose |
| NMT-TY0768 [H]N(CC(=O)N([H])S(=O)(=O)c1ccc(N([H])C(C)=O)cc1)c1cn([H])c(=O)n([H])c1=O |
T20 native IFP available |
T20 selection_import_t20 |
0.956 | 1.000 | 0.874 | native_similarity | final_rank_score | -21.5726 | -0.835752 | 8 | 7 | Pose |
| TC552 [H]N(Cc1cn([H])c2c1ccc(N([H])C1CC1)[n+]2[H])C(=O)c1cncc(C(=O)OC)n1 |
T20 native IFP available |
T20 selection_import_t20 |
0.956 | 1.000 | 0.874 | native_similarity | final_rank_score | -8.35862 | -0.767501 | 8 | 6 | 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 selection_import_t20 |
0.956 | 1.000 | 0.874 | native_similarity | final_rank_score | -17.0802 | -0.746025 | 8 | 7 | Pose |
| OHD_ACDS_25 [H]N([H])CC(c1cn([H])c2cc(Cl)ccc12)c1cn([H])c2cc(Cl)ccc12 |
T20 native IFP available |
T20 selection_import_t20 |
0.956 | 1.000 | 0.874 | native_similarity | final_rank_score | -18.3964 | -0.817557 | 8 | 4 | Pose |
| OHD_MV-40 [H]N([H])C1=NC(=[N+]([H])[H])N(c2ccc(C(=O)O)cc2)[C@@]2(CCC[N@@+]([H])(Cc3ccccc3)C2)N1[H] |
T01 native IFP available |
T01 selection_import_t01 |
0.956 | 1.000 | 0.873 | native_similarity | final_rank_score | -28.7811 | -0.99164 | 19 | 6 | Pose |
| TC392 [H]Oc1ccc(CCc2noc([C@@]3(C)CSc4c(C)c(O[H])c(C)c(C)c4O3)n2)cc1O[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.955 | 1.000 | 0.873 | native_similarity | final_rank_score | -27.7999 | -1.07531 | 17 | 11 | Pose |
| KB_HAT_137 COc1cc(-c2noc(CC#N)n2)ccc1OC(F)F |
T10 native IFP available |
T10 selection_import_t10 |
0.955 | 1.000 | 0.873 | native_similarity | final_rank_score | -17.5836 | -1.24399 | 17 | 12 | Pose |
| Z49724748 [H]Oc1c(O)ccc(/C=N\N([H])C(=O)CSc2cc(C)c(Br)cc2C)c1O[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.955 | 1.000 | 0.872 | native_similarity | final_rank_score | -23.3257 | -1.08344 | 17 | 13 | Pose |
| NMT-TY0772 [H]N([H])c1ccc(S(=O)(=O)/N=c2\nc(N([H])[H])cc(N([H])[H])n2[H])cc1 |
T06 native IFP available |
T06 selection_import_t06 |
0.955 | 1.000 | 0.870 | native_similarity | final_rank_score | -17.7812 | -1.25726 | 20 | 10 | Pose |
| NMT-TY0716 [H]N([H])c1cc(N([H])[H])nc(N([H])S(=O)(=O)c2ccc([N+](=O)O)cc2)n1 |
T06 native IFP available |
T06 selection_import_t06 |
0.955 | 1.000 | 0.870 | native_similarity | final_rank_score | -16.7965 | -1.10613 | 20 | 11 | Pose |
| Z18509545 [H]N(Cc1ccc2c(c1)OCO2)C(=O)[C@H](C)N1c2cccc3cccc(c23)S1(=O)=O |
T12 native IFP available |
T12 selection_import_t12 |
0.954 | 1.000 | 0.870 | native_similarity | final_rank_score | -26.9312 | -1.03918 | 16 | 11 | Pose |
| OHD_MAC_13 [H]OCCOc1cccc(N([H])c2ncnc3c(N([H])/N=C/c4ccc(Cl)cc4)ncnc23)c1 |
T12 native IFP available |
T12 selection_import_t12 |
0.954 | 1.000 | 0.870 | native_similarity | final_rank_score | -20.8179 | -0.89519 | 16 | 11 | Pose |
| ulfkktlib_339 [H]OC[C@@H](O[H])[C@@H](O[H])[C@H](O[H])[C@H](O[H])c1nnc2ccc(Cl)nn12 |
T21 native IFP available |
T21 selection_import_t21 |
0.954 | 1.000 | 0.869 | native_similarity | final_rank_score | -36.3274 | -1.97334 | 15 | 16 | Pose |
| OHD_Leishmania_270 COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C)cc2)ccc1OC(C)=O |
T10 native IFP available |
T10 selection_import_t10 |
0.954 | 1.000 | 0.869 | native_similarity | final_rank_score | -18.1799 | -0.748147 | 18 | 13 | Pose |
| Z49620451 [H]Oc1c(O)ccc(/C=N\N=C(/C(=O)c2ccccc2)c2ccccc2)c1O[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.954 | 1.000 | 0.868 | native_similarity | final_rank_score | -28.9503 | -1.01479 | 14 | 15 | Pose |
| Z1274773112 [H]N([H])[C@@H](Cc1cn([H])c2ncccc12)C(=O)O |
T21 native IFP available |
T21 selection_import_t21 |
0.954 | 1.000 | 0.868 | native_similarity | final_rank_score | -21.8819 | -1.68549 | 14 | 11 | Pose |
| OHD_Leishmania_192 [H]Oc1ccc(C[C@@H](OC(=O)CCc2ccc(O[H])c(O[H])c2)C(=O)O)cc1 |
T10 native IFP available |
T10 selection_import_t10 |
0.954 | 1.000 | 0.868 | native_similarity | final_rank_score | -21.3887 | -1.04789 | 16 | 16 | 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 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -17.4837 | -0.478985 | 12 | 6 | Pose |
| KB_Leish_40 [H]N(CC[N+]([H])([H])[H])c1ccc(-c2ccnc(N([H])c3cccc(CN(C)C)c3)n2)cc1C#N |
T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -18.6901 | -0.748644 | 12 | 8 | 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 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -18.7308 | -0.415063 | 12 | 3 | Pose |
| OHD_Leishmania_481 [H]Oc1cccc(/C=C/C(=N\N([H])C(=S)N([H])[H])c2cccc(N([H])C(=O)N([H])c3ccc(Cl)cc3)c2)c1 |
T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -24.0235 | -0.708066 | 12 | 9 | Pose |
| Z49620451 [H]Oc1c(O)ccc(/C=N\N=C(\C(=O)c2ccccc2)c2ccccc2)c1O[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -20.6273 | -0.716795 | 12 | 6 | Pose |
| NMT-TY0622 [H]/N=c1\c(N([H])S(=O)(=O)c2ccc(N([H])[H])cc2)c(O)nc(SC2CCCC2)n1[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -22.1976 | -0.859185 | 12 | 9 | Pose |
| NMT-TY0620 [H]N([H])c1nc(SC/C=C/c2ccccc2)nc(O)c1N([H])S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -14.0022 | -0.623323 | 12 | 6 | Pose |
| NMT-TY0618 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCCCCC)nc2=O)cc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -18.4464 | -0.758294 | 12 | 9 | Pose |
| NMT-TY0617 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(N([H])[H])n([H])c(SCCC(C)C)nc2=O)cc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -20.263 | -0.785608 | 12 | 9 | Pose |
| Z49595914 [H]N(c1ccccc1Cl)S(=O)(=O)c1cc([N+](=O)O)ccc1N/N=C\c1sc(N2CCOCC2)nc1-c1ccccc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -16.1264 | -0.481317 | 12 | 7 | Pose |
| Z49643066 [H]N(/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1)c1ccc([N+](=O)O)cc1S(=O)(=O)N([H])c1ccc(C)cc1C |
T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -20.1633 | -0.455559 | 12 | 5 | Pose |
| Z56262874 [H]N(C(=O)N([H])c1ccc(N2CCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(Cl)cc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -18.1016 | -0.593741 | 12 | 5 | Pose |
| OHD_TC1_161 [H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3)c3c(N([H])[H])ncnc32)[C@H](O[H])[C@@H]1O[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -19.9392 | -0.79464 | 12 | 7 | Pose |
| Z20224548 [H]N([H])C(=O)N([H])C(=O)CSc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -15.5303 | -0.622403 | 12 | 6 | 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 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -20.3694 | -0.594465 | 12 | 5 | Pose |
| Z2569867923 [H]OCCN([H])CCN([H])c1ccc(N([H])CCN([H])CCO[H])c2c1C(=O)c1c(O[H])ccc(O[H])c1C2=O |
T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -18.7578 | -0.624074 | 12 | 12 | Pose |
| KB_HAT_171 [H]N(c1ccc2c(c1)C[C@@H]([N@+]1([H])CC[C@H](N([H])C(=O)C3CC3)CC1)C2)S(=O)(=O)c1cccc(OC)c1 |
T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -18.0844 | -0.658142 | 12 | 5 | Pose |
| Z56262886 [H]N(C(=O)N([H])c1ccc(N2CCCC2)c(S(=O)(=O)N([H])c2ccccc2Cl)c1)c1ccc(F)cc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -17.7389 | -0.575177 | 12 | 5 | Pose |
| KB_chagas_97 [H]OCc1ccc(-c2csc3c(-c4cccc(S(C)(=O)=O)c4)c[n+]([H])c(N([H])[H])c23)cc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -18.3087 | -0.68708 | 12 | 7 | Pose |
| OHD_MAC_53 [H]OCCCOc1ccc(N([H])c2c3ncn([H])/c(=N/[N+]([H])=C/c4cc(OC)c(O[H])c(OC)c4)c3nc[n+]2[H])cc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -10.201 | -0.519069 | 12 | 6 | 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 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -19.7425 | -0.73588 | 12 | 5 | Pose |
| OSA_Lib_316 [H][N+]([H])([H])Cc1ccc(CN(C)[C@]23C[C@H](c4ccccc4)[C@H](C[N+]([H])([H])C2)[C@H](c2ccccc2)C3)cc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -21.4711 | -0.634846 | 12 | 3 | 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 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -22.6023 | -0.570621 | 12 | 6 | Pose |
| Z27358498 [H]N([H])C(=O)c1c(N([H])C(=O)/C=C\c2ccc(OC)c(OC)c2)sc2c1CCCC2 |
T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -21.5749 | -0.715647 | 12 | 8 | 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 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -12.8936 | -0.344611 | 12 | 7 | 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 selection_import_t06 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -20.0023 | -1.19289 | 17 | 10 | Pose |
| Z31705620 [H]N(C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)c1cccc(S(=O)(=O)N([H])[H])c1 |
T17 native IFP available |
T17 selection_import_t17 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -21.8514 | -0.674248 | 18 | 8 | Pose |
| Z1546616194 [H]O[P@](=O)(O)CO[C@H](C)Cn1cnc2c(N([H])[H])ncnc21 |
T12 native IFP available |
T12 selection_import_t12 |
0.953 | 1.000 | 0.866 | native_similarity | final_rank_score | -28.0679 | -1.41403 | 17 | 10 | Pose |
| MK167 Cc1ccc(CSS(C)(=O)=O)cc1-c1cn(C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)nn1 |
T12 native IFP available |
T12 selection_import_t12 |
0.953 | 1.000 | 0.866 | native_similarity | final_rank_score | -25.9307 | -1.00006 | 17 | 12 | Pose |
| OHD_MAC_1 [H]Oc1ccc(/C=[N+](\[H])Nc2ncnc3c(N([H])c4cccc(N([H])C(=O)c5cc[n+]([H])cc5)c4)[n+]([H])cnc23)cc1O[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.953 | 1.000 | 0.866 | native_similarity | final_rank_score | -24.494 | -0.823419 | 15 | 15 | Pose |
| OHD_MAC_72 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)cc4)ncnc23)cc1O[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.953 | 1.000 | 0.866 | native_similarity | final_rank_score | -22.4 | -1.03631 | 15 | 10 | Pose |
| TC288 [H]Oc1ccc(CCn2cc([C@@]3(C)CN([H])c4c(C)cc(C)c(C)c4O3)nn2)cc1O[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.953 | 1.000 | 0.866 | native_similarity | final_rank_score | -29.2219 | -1.09409 | 15 | 13 | Pose |
| OHD_MAC_29 [H]Oc1cc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4ccc(F)c(Cl)c4)c3ncn2[H])cc(O[H])c1O[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.953 | 1.000 | 0.866 | native_similarity | final_rank_score | -25.3299 | -1.06409 | 18 | 14 | Pose |
| OHD_MAC_36 [H]Oc1cc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4cccc(Cl)c4)c3ncn2[H])cc(O[H])c1O[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.953 | 1.000 | 0.866 | native_similarity | final_rank_score | -32.77 | -1.23656 | 18 | 13 | Pose |
| OHD_Leishmania_129 [H]N([H])c1nc(N([H])[H])c2nc(CN(C)c3ccc(C(=O)N4CCC(C(=O)OCC)CC4)cc3)cnc2n1 |
T05 native IFP available |
T05 selection_import_t05 |
0.953 | 1.000 | 0.865 | native_similarity | final_rank_score | -25.3207 | -0.869858 | 16 | 7 | Pose |
| Z1521553982 [H]N([H])c1nc(N([H])[H])c2nc(CN(C)c3ccc(C(=O)N([H])[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1 |
T05 native IFP available |
T05 selection_import_t05 |
0.953 | 1.000 | 0.865 | native_similarity | final_rank_score | -31.8162 | -0.895481 | 16 | 8 | Pose |
| KB_HAT_181 [H]N(c1ccc(S(=O)(=O)N([H])[H])cc1)c1nccc(-c2cnn3ncccc23)n1 |
T22 native IFP available |
T22 selection_import_t22 |
0.953 | 1.000 | 0.865 | native_similarity | final_rank_score | -32.4281 | -1.32151 | 23 | 13 | Pose |
| KB_HAT_115 [H]N([H])C(=O)c1ccccc1N([H])c1nc(N([H])[C@H]2CC[C@H](N([H])S(C)(=O)=O)CC2)ncc1Br |
T10 native IFP available |
T10 selection_import_t10 |
0.952 | 1.000 | 0.864 | native_similarity | final_rank_score | -13.2707 | -0.942215 | 17 | 11 | Pose |
| ulfkktlib_1295 [H]Oc1cc(CCN([H])C(=O)OC(C)(C)C)nn1C |
T10 native IFP available |
T10 selection_import_t10 |
0.952 | 1.000 | 0.864 | native_similarity | final_rank_score | -19.3991 | -1.4231 | 17 | 11 | Pose |
| Z133716394 [H]N([H])S(=O)(=O)c1ccc(S(=O)(=O)N(C)Cc2ccc(Cl)cc2)cc1 |
T10 native IFP available |
T10 selection_import_t10 |
0.952 | 1.000 | 0.863 | native_similarity | final_rank_score | -25.6128 | -1.1776 | 15 | 13 | Pose |
| Z55694322 [H]N(c1ccc(OC)cc1)S(=O)(=O)c1ccc2nc(COc3cccc4ccccc34)n([H])c2c1 |
T21 native IFP available |
T21 selection_import_t21 |
0.951 | 1.000 | 0.860 | native_similarity | final_rank_score | -24.1504 | -0.808096 | 17 | 9 | Pose |
| Z68347496 [H]Oc1ccccc1C(=O)N([H])N([H])C(=O)c1cccc(S(=O)(=O)Nc2cccc(C)c2)c1 |
T21 native IFP available |
T21 selection_import_t21 |
0.951 | 1.000 | 0.860 | native_similarity | final_rank_score | -28.5624 | -0.901 | 17 | 12 | Pose |
| MK219 [H]Oc1ccc(CCCn2cc(C[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.951 | 1.000 | 0.860 | native_similarity | final_rank_score | -23.8418 | -1.05167 | 18 | 13 | Pose |
| Z426369012 [H]Oc1ccc(C(=O)CSc2cc(C)nc3c(-c4ccccc4)c(C)nn23)cc1O |
T10 native IFP available |
T10 selection_import_t10 |
0.951 | 1.000 | 0.860 | native_similarity | final_rank_score | -23.9116 | -0.913163 | 18 | 13 | Pose |
| Z57329641 [H]Oc1ccc(/C=N\N([H])C(=O)c2cc(C3CC3)nn2[H])cc1OC |
T10 native IFP available |
T10 selection_import_t10 |
0.951 | 1.000 | 0.860 | native_similarity | final_rank_score | -26.9752 | -1.23884 | 18 | 14 | Pose |
| MK160 [H]Oc1ccc(CCc2noc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)n2)cc1O[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.951 | 1.000 | 0.860 | native_similarity | final_rank_score | -30.8877 | -1.11671 | 18 | 14 | 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 selection_import_t10 |
0.951 | 1.000 | 0.860 | native_similarity | final_rank_score | -27.1837 | -0.998977 | 18 | 10 | Pose |
| OHD_MAC_28 [H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4ccc(F)c(Cl)c4)[n+]([H])cnc23)cc1O[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.951 | 1.000 | 0.860 | native_similarity | final_rank_score | -23.6684 | -0.942594 | 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 selection_import_t10 |
0.951 | 1.000 | 0.860 | native_similarity | final_rank_score | -17.7416 | -0.715126 | 18 | 11 | Pose |
| OHD_MAC_1 [H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4cccc(N([H])C(=O)c5cc[n+]([H])cc5)c4)ncnc23)cc1O[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.951 | 1.000 | 0.860 | native_similarity | final_rank_score | -23.3581 | -0.83133 | 18 | 12 | Pose |
| MK7 [H]Oc1ccc(/C=C/C(=O)N([H])c2c3c(c(C)c(C)c2O[H])OC(C)(C)CC3)cc1O[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.951 | 1.000 | 0.860 | native_similarity | final_rank_score | -23.9334 | -1.10466 | 18 | 14 | Pose |
| Z2939836159 [H]OC(=O)[C@H](CCc1nnnn1[H])N([H])[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.951 | 1.000 | 0.859 | native_similarity | final_rank_score | -27.8015 | -2.36596 | 16 | 14 | Pose |
| TC258 [H]OC[C@H]1O[C@@]12CC[C@H]1[C@@H]3/C(=N\OCC(=O)O)C=C4C[C@@H](O[H])CC[C@]4(C)[C@H]3CC[C@@]12C |
T13 native IFP available |
T13 selection_import_t13 |
0.950 | 1.000 | 0.858 | native_similarity | final_rank_score | -25.0634 | -0.930383 | 19 | 14 | Pose |
| OHD_Schistosoma_110 [H]OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F |
T21 native IFP available |
T21 selection_import_t21 |
0.950 | 1.000 | 0.858 | native_similarity | final_rank_score | -22.4062 | -1.12021 | 16 | 12 | Pose |
| TC394 [H]Oc1ccc(CCc2nnc([C@]3(C)CSc4c(C)c(O[H])c(C)c(C)c4O3)o2)cc1O[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.950 | 1.000 | 0.858 | native_similarity | final_rank_score | -31.4819 | -1.07692 | 19 | 14 | Pose |
| OHD_MAC_48 [H]OCCCOc1ccc(N([H])c2c3ncn([H])/c(=N\[N+]([H])=C\c4ccc(O[H])c(OC)c4)c3nc[n+]2[H])cc1 |
T10 native IFP available |
T10 selection_import_t10 |
0.950 | 1.000 | 0.858 | native_similarity | final_rank_score | -16.7158 | -0.713025 | 19 | 11 | Pose |
| Z49620451 [H]Oc1c(O)ccc(/C=N\N=C(/C(=O)c2ccccc2)c2ccccc2)c1O[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.950 | 1.000 | 0.856 | native_similarity | final_rank_score | -30.2411 | -1.12909 | 17 | 12 | Pose |
| Z44349777 [H]N(C(=O)/C(C#N)=C\c1ccc(OC)c(OC)c1)c1ccc(S(=O)(=O)N([H])[H])cc1 |
T10 native IFP available |
T10 selection_import_t10 |
0.950 | 1.000 | 0.856 | native_similarity | final_rank_score | -29.8407 | -1.05115 | 17 | 13 | Pose |
| Z16211652 [H]Oc1cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2CC)ccc1O |
T10 native IFP available |
T10 selection_import_t10 |
0.950 | 1.000 | 0.856 | native_similarity | final_rank_score | -25.3885 | -1.06931 | 17 | 13 | Pose |
| ulfkktlib_626 [H]N(c1ccc(S(=O)(=O)N([H])[H])cc1)c1nc(SC)nc(SC)n1 |
T10 native IFP available |
T10 selection_import_t10 |
0.950 | 1.000 | 0.856 | native_similarity | final_rank_score | -19.7669 | -1.21769 | 17 | 14 | Pose |
| Z25492290 [H]N(C(=O)CSc1nc(-c2ccc(C)c(C)c2)cn1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 |
T10 native IFP available |
T10 selection_import_t10 |
0.950 | 1.000 | 0.856 | native_similarity | final_rank_score | -24.5292 | -0.765245 | 17 | 12 | Pose |
| NMT-TY0928 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCC(=O)O)nc1=O |
T21 native IFP available |
T21 selection_import_t21 |
0.950 | 1.000 | 0.856 | native_similarity | final_rank_score | -28.9223 | -1.09969 | 14 | 16 | 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 selection_import_t03 |
0.949 | 1.000 | 0.855 | native_similarity | final_rank_score | -30.7846 | -0.780992 | 22 | 12 | Pose |
| MK155 [H]Oc1ccc(CCc2nnc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)o2)cc1O[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.949 | 1.000 | 0.855 | native_similarity | final_rank_score | -33.8409 | -1.15557 | 17 | 13 | Pose |
| TC487 [H]Oc1ccc(CCn2cc([C@]3(C)CSc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.949 | 1.000 | 0.855 | native_similarity | final_rank_score | -25.2548 | -0.994655 | 17 | 10 | Pose |
| Z276200254 [H]Oc1ccc(/C=N\N([H])C(=O)CN([H])C(=O)c2cccc([N+](=O)O)c2)cc1OC |
T10 native IFP available |
T10 selection_import_t10 |
0.949 | 1.000 | 0.855 | native_similarity | final_rank_score | -20.0261 | -0.886304 | 17 | 10 | Pose |
| Z57009636 [H]Oc1ccc(CCN([H])C(=O)[C@@H]2COc3ccccc3O2)cc1O[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.949 | 1.000 | 0.855 | native_similarity | final_rank_score | -25.7731 | -1.25604 | 17 | 12 | Pose |
| Z19459210 [H]Oc1cc2oc(=O)cc(CSc3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)c2cc1O |
T12 native IFP available |
T12 selection_import_t12 |
0.949 | 1.000 | 0.854 | native_similarity | final_rank_score | -25.164 | -1.02946 | 16 | 13 | Pose |
| Z55466823 [H]N(CCc1ccc(S(=O)(=O)N([H])[H])cc1)S(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C |
T12 native IFP available |
T12 selection_import_t12 |
0.949 | 1.000 | 0.854 | native_similarity | final_rank_score | -29.6107 | -1.17655 | 16 | 15 | Pose |
| Z27682971 [H]N(C(=O)c1cc2ccccc2oc1=O)c1ccc(S(=O)(=O)N([H])[H])cc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.949 | 1.000 | 0.854 | native_similarity | final_rank_score | -27.3775 | -1.28168 | 16 | 14 | Pose |
| Z275128596 [H]N([H])c1nc2c(nc(-c3ccccc3)c(N([H])[H])[n+]2[H])c(N([H])[H])[n+]1[H] |
T08 native IFP available |
T08 selection_import_t08 |
0.948 | 1.000 | 0.853 | native_similarity | final_rank_score | -34.8023 | -1.80601 | 15 | 13 | Pose |
| Z1431036083 [H]N([H])c1nc(N([H])Cc2ccc(Cl)cc2)c2ccccc2[n+]1[H] |
T06 native IFP available |
T06 selection_import_t06 |
0.948 | 1.000 | 0.852 | native_similarity | final_rank_score | -22.4055 | -1.40275 | 18 | 9 | Pose |
| OHD_Leishmania_136 [H]N([H])c1nc(N([H])[H])c2c(ncc(CN(CC)c3ccc(C(=O)c4ccccc4)cc3)[n+]2[H])n1 |
T06 native IFP available |
T06 selection_import_t06 |
0.948 | 1.000 | 0.852 | native_similarity | final_rank_score | -28.341 | -0.958177 | 18 | 9 | Pose |
| OHD_TB2022_41 [H]N([H])c1nc2ccc(CN([H])c3ccc(OC)c(OC)c3)cc2c(N([H])[H])[n+]1[H] |
T06 native IFP available |
T06 selection_import_t06 |
0.948 | 1.000 | 0.852 | native_similarity | final_rank_score | -25.0548 | -0.992095 | 18 | 6 | Pose |
| OHD_MAC_40 [H]N(c1cccc(Cl)c1)c1ncnc2c(N([H])N([H])[H])ncnc12 |
T06 native IFP available |
T06 selection_import_t06 |
0.948 | 1.000 | 0.852 | native_similarity | final_rank_score | -23.4445 | -1.23563 | 18 | 7 | 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 selection_import_t06 |
0.948 | 1.000 | 0.852 | native_similarity | final_rank_score | -21.8228 | -1.20332 | 18 | 9 | Pose |
| NMT-TY0543 [H]N([H])c1nc(N([H])[H])[n+]([H])c(N([H])[H])c1NS(=O)(=O)c1ccc([N+](=O)O)cc1 |
T06 native IFP available |
T06 selection_import_t06 |
0.948 | 1.000 | 0.852 | native_similarity | final_rank_score | -20.5804 | -1.03006 | 18 | 12 | Pose |
| OHD_MAC_51 [H]OCCCOc1ccc(N([H])c2ncnc3c(N([H])/N=C/c4cc(O)c(O[H])c(O[H])c4)ncnc23)cc1 |
T10 native IFP available |
T10 selection_import_t10 |
0.948 | 1.000 | 0.851 | native_similarity | final_rank_score | -16.6889 | -0.834522 | 18 | 15 | Pose |
| Z1274773112 [H]N([H])[C@@H](Cc1cn([H])c2ncccc12)C(=O)O |
T10 native IFP available |
T10 selection_import_t10 |
0.948 | 1.000 | 0.851 | native_similarity | final_rank_score | -20.6199 | -1.61284 | 18 | 12 | Pose |
| Z49723635 [H]Oc1ccc(Br)cc1/C=N/N=C(\O)c1ccc(OC)c(OC)c1 |
T10 native IFP available |
T10 selection_import_t10 |
0.948 | 1.000 | 0.851 | native_similarity | final_rank_score | -22.7522 | -1.16313 | 18 | 15 | Pose |
| Z56891526 [H]Oc1ccc(/C=N/n2c(C)cs/c2=N/C)c(O)c1O[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.948 | 1.000 | 0.850 | native_similarity | final_rank_score | -23.6548 | -1.34099 | 17 | 9 | Pose |
| Z30857987 [H]N(CCc1ccc(S(=O)(=O)N([H])[H])cc1)C(=O)Cc1ccc(Cl)cc1 |
T10 native IFP available |
T10 selection_import_t10 |
0.947 | 1.000 | 0.850 | native_similarity | final_rank_score | -20.2148 | -1.06026 | 16 | 13 | Pose |
| Z45636695 CS(=O)(=O)Nc1ccc(C(=O)O)cc1 |
T10 native IFP available |
T10 selection_import_t10 |
0.947 | 1.000 | 0.850 | native_similarity | final_rank_score | -21.9764 | -1.73646 | 16 | 11 | Pose |
| OHD_TB2022_32 [H]O[C@H](CO[C@H](COC[P@@](=O)(O)O[H])Cn1cnc2c(=O)n([H])c(N([H])[H])nc21)[P@](=O)(O)O[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.947 | 1.000 | 0.850 | native_similarity | final_rank_score | -29.8785 | -0.896731 | 16 | 16 | Pose |
| OHD_MAC_16 [H]OCCCOc1cccc(N([H])c2c3ncn([H])/c(=N\[N+]([H])=C\c4ccc(O[H])c(O[H])c4)c3nc[n+]2[H])c1 |
T10 native IFP available |
T10 selection_import_t10 |
0.947 | 1.000 | 0.849 | native_similarity | final_rank_score | -25.8714 | -1.00391 | 20 | 11 | Pose |
| Z56786752 [H]OC[C@@H]1O[C@@H](n2cnc3c(N([H])[H])ncnc32)[C@H](O[H])[C@@H]1F |
T21 native IFP available |
T21 selection_import_t21 |
0.946 | 1.000 | 0.847 | native_similarity | final_rank_score | -24.9451 | -1.29144 | 15 | 11 | Pose |
| ulfkktlib_1030 [H]OC[C@@H](O[H])[C@@H](O[H])[C@H](O[H])[C@@H](O[H])c1nnc2cnccn12 |
T21 native IFP available |
T21 selection_import_t21 |
0.946 | 1.000 | 0.847 | native_similarity | final_rank_score | -22.865 | -1.43382 | 15 | 11 | Pose |
| Z56174559 [H]Oc1ccc(N([H])C2=NC(=O)/C(=C\c3ccco3)S2)cc1 |
T21 native IFP available |
T21 selection_import_t21 |
0.946 | 1.000 | 0.847 | native_similarity | final_rank_score | -21.791 | -1.21506 | 15 | 9 | Pose |
| Z57158549 [H]Oc1ccc(S(=O)(=O)c2ccc(O[H])cc2)cc1 |
T21 native IFP available |
T21 selection_import_t21 |
0.946 | 1.000 | 0.847 | native_similarity | final_rank_score | -24.2767 | -1.44212 | 15 | 6 | Pose |
| Z49545335 [H]Oc1ccc(/C=N/N=C2/C(=O)N([H])c3ccccc32)cc1OC |
T12 native IFP available |
T12 selection_import_t12 |
0.946 | 1.000 | 0.847 | native_similarity | final_rank_score | -26.0971 | -1.2191 | 19 | 11 | Pose |
| Z49995281 [H]Oc1ccc(/C=N/N=c2\ccc(S(=O)(=O)N(CC)CC)cn2[H])c(O[H])c1 |
T21 native IFP available |
T21 selection_import_t21 |
0.946 | 1.000 | 0.847 | native_similarity | final_rank_score | -24.9734 | -0.981231 | 15 | 10 | Pose |
| Z57176222 [H]Oc1cc(O[H])c2c(=O)c(O[H])c(-c3ccc(O[H])c(O[H])c3)oc2c1 |
T12 native IFP available |
T12 selection_import_t12 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -26.6001 | -1.36673 | 17 | 13 | Pose |
| OHD_MAC_54 [H]OCCCOc1ccc(N([H])c2c3ncn([H])/c(=N\[N+]([H])=C\c4ccc(O[H])cc4)c3nc[n+]2[H])cc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -24.0027 | -0.989348 | 17 | 10 | Pose |
| Z17094078 [H]N(C(=O)COC(=O)c1ccc2c(c1)c(C)c(C)n2[H])c1cccc(S(=O)(=O)N([H])[H])c1 |
T22 native IFP available |
T22 selection_import_t22 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -23.1701 | -1.13429 | 23 | 16 | Pose |
| OHD_TC1_88 [H]Sc1nnc(CCc2ccc3c(c2)OCO3)n1C1CCCCC1 |
T12 native IFP available |
T12 selection_import_t12 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -28.6052 | -1.27524 | 15 | 11 | Pose |
| Z25403962 [H]N(c1ccccc1)c1nnc(SCc2ccc(C#N)cc2)s1 |
T12 native IFP available |
T12 selection_import_t12 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -33.7698 | -1.33391 | 15 | 13 | Pose |
| ulfkktlib_2850 [H]Oc1ccc2cc(N([H])C(=O)OCc3ccccc3)c(=O)oc2c1C |
T10 native IFP available |
T10 selection_import_t10 |
0.946 | 0.988 | 0.869 | native_similarity | final_rank_score | -19.3265 | -1.07645 | 18 | 14 | Pose |
| KB_HAT_151 [H]O[C@H]1C[N@+]([H])(CCc2c(F)cnc3c(F)cc(OC)cc23)CC[C@@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T20 native IFP available |
T20 selection_import_t20 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -20.2236 | -0.663106 | 13 | 6 | Pose |
| OHD_MAC_1 [H]Oc1ccc(/C=[N+](\[H])Nc2ncnc3c(N([H])c4cccc(N([H])C(=O)c5cc[n+]([H])cc5)c4)[n+]([H])cnc23)cc1O[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -15.0501 | -0.596198 | 13 | 9 | 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 selection_import_t20 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -16.4804 | -0.656087 | 13 | 5 | Pose |
| KB_Leish_29 [H]N([H])c1nc(-c2ccccc2)c(-c2ccnc(N([H])c3cc(S(C)(=O)=O)ccc3C)n2)s1 |
T20 native IFP available |
T20 selection_import_t20 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -18.4118 | -0.650399 | 13 | 4 | Pose |
| OHD_MAC_68 [H]Oc1cc(/C=[N+]([H])/N=c2\c3nc[n+]([H])c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)c3ncn2[H])cc(O[H])c1O[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -17.636 | -0.557853 | 13 | 9 | Pose |
| OHD_TB2023_3 [H]N(C(=O)c1ccc(N([H])c2nc3ccccc3n2[H])c(Cl)c1)c1ccc(N([H])c2nc3ccccc3n2[H])c(Cl)c1 |
T20 native IFP available |
T20 selection_import_t20 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -24.9305 | -0.57715 | 13 | 7 | 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 selection_import_t20 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -16.3249 | -0.53571 | 13 | 4 | Pose |
| Z56943174 O=S(=O)(N=C1C=CC(=C(O)OC/C(O)=N/c2nc3c(F)c(F)c(F)cc3s2)C=C1)c1cccs1 |
T20 native IFP available |
T20 selection_import_t20 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -35.0115 | -0.588294 | 13 | 7 | Pose |
| TC241 [H]Oc1ccc(/C=N/N([H])/C(O)=C2/Oc3ccccc3N([H])C2=O)c(O[H])c1 |
T21 native IFP available |
T21 selection_import_t21 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -27.6814 | -1.26484 | 14 | 14 | Pose |
| Z728800604 [H]O[C@@H]1[C@@H](O[H])[C@@H]([C@@H]([C@@H](C)O[H])N([H])C(=O)[C@@H]2C[C@@H](CCC)CN2C)O[C@H](SC)[C@@H]1O[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -21.6145 | -0.909128 | 16 | 11 | Pose |
| Z1213740102 [H]/N=c1/c(C(=O)N([H])Cc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -30.127 | -0.808049 | 18 | 12 | Pose |
| Z30932461 [H]N(Cc1ccc(S(=O)(=O)N([H])[H])cc1)C(=O)c1cc2ccccc2oc1=O |
T12 native IFP available |
T12 selection_import_t12 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -28.8737 | -1.15728 | 18 | 14 | Pose |
| MK174 CS(=O)(=O)SCc1ccc(Cl)c(-c2cn(C[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)nn2)c1 |
T12 native IFP available |
T12 selection_import_t12 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -28.6445 | -1.03148 | 18 | 13 | Pose |
| KB_chagas_101 Cc1nnnn1-c1cccc(C(=O)N2CCC[C@@]3(C)c4ncncc4CC[C@@H]23)c1 |
T22 native IFP available |
T22 selection_import_t22 |
0.946 | 1.000 | 0.845 | native_similarity | final_rank_score | -34.4142 | -1.20845 | 22 | 13 | Pose |
| MK210 [H]Oc1ccc(CCn2cc(CCC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.946 | 1.000 | 0.845 | native_similarity | final_rank_score | -22.1427 | -0.879267 | 17 | 11 | Pose |
| OHD_Leishmania_124 [H]N([H])c1nc(N([H])[H])c2c(ncc(CN(CC#C)c3ccc(C(=O)N4CCC(C(=O)OC)CC4)cc3)[n+]2[H])n1 |
T06 native IFP available |
T06 selection_import_t06 |
0.946 | 1.000 | 0.845 | native_similarity | final_rank_score | -25.8189 | -0.83407 | 22 | 8 | Pose |
| Z1501475005 [H]OC(=O)CC[C@H](C(=O)O[H])N([H])C(=O)c1ccc(CCc2cn([H])c3c2c(O[H])nc(N([H])[H])[n+]3[H])cc1 |
T06 native IFP available |
T06 selection_import_t06 |
0.946 | 1.000 | 0.845 | native_similarity | final_rank_score | -23.7009 | -0.995065 | 22 | 13 | Pose |
| NMT-TY0645 [H]N([H])c1nc(NS(=O)(=O)c2ccc([N+](=O)O)cc2)nc(N([H])[H])c1N([H])S(=O)(=O)c1ccc([N+](=O)O)cc1 |
T10 native IFP available |
T10 selection_import_t10 |
0.945 | 1.000 | 0.843 | native_similarity | final_rank_score | -14.4763 | -0.696138 | 16 | 16 | Pose |
| Z16345719 [H]N(C(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)O)c1)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2 |
T10 native IFP available |
T10 selection_import_t10 |
0.945 | 1.000 | 0.843 | native_similarity | final_rank_score | -28.0215 | -0.839941 | 16 | 12 | Pose |
| Z184527394 [H]N(C(C)=O)c1ccc(N([H])C(=O)CCn2c(=O)n([H])c(=O)c3ccccc32)cc1 |
T11 native IFP available |
T11 selection_import_t11 |
0.945 | 1.000 | 0.843 | native_similarity | final_rank_score | -19.8541 | -0.929764 | 15 | 5 | Pose |
| Z19222909 [H]n1c(C)c(C(=O)[C@@H](C)Sc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c2ccccc21 |
T20 native IFP available |
T20 selection_import_t20 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -16.8113 | -0.653269 | 9 | 4 | Pose |
| OHD_MAC_74 [H]Oc1cc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4ccc(F)cc4)c3ncn2[H])cc(O[H])c1O[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -19.1835 | -0.66171 | 9 | 9 | 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 selection_import_t20 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -22.1569 | -0.704502 | 9 | 6 | Pose |
| Z44848695 [H]Oc1ccc(/C=N\N([H])C(=O)c2ccc(CN3C(=O)c4cccc5cccc3c45)cc2)c(O[H])c1 |
T20 native IFP available |
T20 selection_import_t20 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -19.3192 | -0.596559 | 9 | 4 | Pose |
| OHD_MAC_32 [H]Oc1c(OC)cc(/C=[N+]([H])/N=c2/ncn([H])c3c(N([H])c4ccc(F)c(Cl)c4)[n+]([H])cnc23)cc1OC |
T20 native IFP available |
T20 selection_import_t20 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -13.4904 | -0.572331 | 9 | 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 |
T20 native IFP available |
T20 selection_import_t20 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -19.2659 | -0.655271 | 9 | 4 | Pose |
| OHD_TB2022_21 [H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(Cc3ccccc3)Cc3ccc(Oc4ccc(OC)cc4)cc3)nc12 |
T01 native IFP available |
T01 selection_import_t01 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -24.1835 | -0.776562 | 21 | 11 | Pose |
| Z56071560 [H]N(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cc(S(=O)(=O)N([H])c2ccc(Cl)cc2)ccc1O |
T21 native IFP available |
T21 selection_import_t21 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -23.8511 | -0.744179 | 18 | 8 | Pose |
| OHD_MAC_28 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1O[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -21.8457 | -0.896861 | 18 | 13 | Pose |
| Z1521554012 [H]Oc1ccc(/N=N\c2ccc(S(=O)(=O)N([H])c3ccccn3)cc2)cc1C(=O)O |
T21 native IFP available |
T21 selection_import_t21 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -28.8526 | -1.06427 | 18 | 14 | Pose |
| Z20224548 [H]N([H])C(=O)N([H])C(=O)CSc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1 |
T21 native IFP available |
T21 selection_import_t21 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -24.8157 | -0.825245 | 18 | 11 | Pose |