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 SELECTIONExplorer results are being read from this database.
Compounds Docking experiments Protein structures
Reset
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 T01T02T03T04T05T06T07T08T09T10T11T12T13T14T15T16T17T18T19T20T21T22
MK132
[H]O[C@@H]1[C@H](O[H])[C@@H](CO[N+](=O)O)O[C@@H]1n1cnc2c(N([H])Cc3ccccc3)ncnc21
 0.963 0.963 1 0.96
MK167
Cc1ccc(CSS(C)(=O)=O)cc1-c1cn(C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)nn1
 0.953 0.841 2 0.95 0.73
MK160
[H]Oc1ccc(CCc2noc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)n2)cc1O[H]
 0.951 0.839 7 0.87 0.83 0.79 0.95 0.87 0.76 0.80
MK155
[H]Oc1ccc(CCc2nnc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)o2)cc1O[H]
 0.949 0.841 8 0.82 0.79 0.95 0.84 0.88 0.79 0.74 0.91
MK174
CS(=O)(=O)SCc1ccc(Cl)c(-c2cn(C[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)nn2)c1
 0.946 0.860 3 0.95 0.79 0.84
MK153
[H]Oc1ccc(CCc2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 0.941 0.844 9 0.88 0.84 0.77 0.94 0.87 0.88 0.77 0.73 0.92
MK14
[H]N(c1ccc(N2CCN(Cc3c4c(c(C)c(C)c3OC)OC(C)(C)CC4)CC2)cc1)S(C)(=O)=O
 0.940 0.854 2 0.94 0.77
MK154
[H]Oc1ccc(CCc2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 0.937 0.859 7 0.83 0.89 0.79 0.94 0.78 0.87 0.91
MK153
[H]Oc1ccc(CCc2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 0.935 0.853 6 0.93 0.85 0.88 0.88 0.79 0.79
MK175
[H]n1cnc2ncnc(N3CCN(C(=O)CCSS(C)(=O)=O)CC3)c21
 0.935 0.935 1 0.93
MK10
[H]Oc1c(C)c(C)c2c(c1CN1CCN(c3ccc(N([H])S(C)(=O)=O)cc3)CC1)CCC(C)(C)O2
 0.933 0.897 3 0.93 0.83 0.93
MK179
[H]n1cnc2ncnc(N3CC[N+]([H])(CCOc4ccc(-c5cc(=S)ss5)cc4)CC3)c21
 0.932 0.836 13 0.81 0.81 0.93 0.86 0.78 0.77 0.91 0.78 0.91 0.71 0.83 0.88 0.88
MK190
[H]OCc1ccc(Cl)c(C(=O)N([H])CC2(COc3ccc(-c4cc(=S)ss4)cc3)CCCCC2)c1
 0.931 0.828 6 0.81 0.81 0.93 0.78 0.93 0.72
MK170
[H]n1cnc2c(N3CC[N+]([H])(Cc4c(-c5ccccc5)no[n+]4O)CC3)ncnc21
 0.928 0.832 7 0.79 0.79 0.80 0.87 0.88 0.93 0.77
MK169
[H]n1cnc2ncnc(N3CCN(C(=O)CCCCCSS(C)(=O)=O)CC3)c21
 0.927 0.902 3 0.86 0.92 0.93
MK154
[H]Oc1ccc(CCc2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 0.923 0.846 8 0.82 0.84 0.86 0.92 0.81 0.83 0.81 0.87
MK152
[H]Oc1ccc(CCn2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 0.922 0.853 5 0.84 0.86 0.84 0.92 0.80
MK213
[H]Oc1ccc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 0.922 0.836 7 0.77 0.80 0.79 0.86 0.92 0.80 0.92
MK144
[H]OCc1cc(-c2ccc(O[H])cc2)no1
 0.920 0.920 1 0.92
MK160
[H]Oc1ccc(CCc2noc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)n2)cc1O[H]
 0.919 0.820 7 0.92 0.74 0.80 0.88 0.88 0.73 0.79
MK156
[H]n1cnc2c(Oc3ccc(NS(=O)(=O)c4ccccc4)cc3)ncnc21
 0.918 0.824 10 0.85 0.80 0.82 0.85 0.76 0.92 0.87 0.77 0.80 0.80
MK152
[H]Oc1ccc(CCn2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 0.918 0.853 4 0.84 0.81 0.84 0.92
MK188
Cc1ccc(CSS(C)(=O)=O)cc1-c1cn(Cc2ccc(C(F)(F)F)c(F)c2)nn1
 0.912 0.908 2 0.90 0.91
MK136
[H]Oc1ccc(-c2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1
 0.912 0.876 5 0.86 0.85 0.86 0.90 0.91
MK135
[H]Oc1ccc(-c2cc(COC[C@]3(C)CCc4c(C)c(OC)c(C)c(C)c4O3)on2)cc1
 0.911 0.911 1 0.91
MK17
[H]Oc1ccc(/C=C/C(=O)N([H])c2c3c(c(C)c(C)c2OC)OC(C)(C)CC3)cc1O[H]
 0.910 0.833 2 0.76 0.91
MK155
[H]Oc1ccc(CCc2nnc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)o2)cc1O[H]
 0.907 0.829 8 0.82 0.74 0.80 0.86 0.83 0.91 0.80 0.87
MK15
[H]Oc1ccc(/C=C/C(=O)N2CC[N+]([H])(CCN([H])C(=O)[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)CC2)cc1O[H]
 0.906 0.854 5 0.84 0.91 0.81 0.80 0.90
MK181
O=C(OCc1no[n+](O)c1-c1ccccc1)c1ccc(Cl)c(-c2cn(C[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)nn2)c1
 0.904 0.803 4 0.80 0.75 0.90 0.75
MK16
[H]Oc1ccc(/C=C/C(=O)N([H])C[C@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc1O[H]
 0.904 0.812 4 0.90 0.79 0.77 0.78
MK16
[H]Oc1cc(/C=C/C(=O)N([H])C[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)ccc1O
 0.904 0.841 8 0.81 0.82 0.81 0.83 0.85 0.80 0.90 0.90
MK194
[H]N(C[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)C(=O)c1cc(CSS(C)(=O)=O)ccc1Cl
 0.904 0.877 3 0.90 0.90 0.83
MK136
[H]Oc1ccc(-c2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1
 0.903 0.854 4 0.89 0.78 0.84 0.90
MK179
[H]n1cnc2ncnc(N3CCN(CCOc4ccc(-c5cc(=S)ss5)cc4)CC3)c21
 0.903 0.844 6 0.85 0.89 0.88 0.78 0.77 0.90
MK170
[H]n1cnc2c(N3CCN(Cc4c(-c5ccccc5)no[n+]4O)CC3)ncnc21
 0.903 0.839 4 0.78 0.89 0.79 0.90
MK129
[H]O[C@@H]1[C@@H](O[H])[C@@H](n2cnc3c(N([H])[H])ncnc32)O[C@H]1CO[N+](=O)O
 0.901 0.901 1 0.90
MK172A
[H]N([H])C(=S)c1ccc(OCc2ccc(C)c(-c3cn(C[C@]45C[C@H]6C[C@H](C[C@H](C6)C4)C5)nn3)c2)cc1
 0.900 0.809 4 0.76 0.90 0.84 0.74
MK138
[H]Oc1c(C)c(C)c2c(c1C)CC[C@](C)(COCc1cc(-c3ccc(F)cc3)no1)O2
 0.898 0.880 2 0.86 0.90
MK172
Cc1ccc(COc2ccc(C#N)cc2)cc1-c1cn(C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)nn1
 0.896 0.851 3 0.81 0.85 0.90
MK163
O[n+]1onc(-c2ccccc2)c1COc1ccc(-c2cn(C[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)nn2)cc1
 0.895 0.883 2 0.87 0.90

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
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
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
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
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
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
MK153
[H]Oc1ccc(CCc2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T10
native IFP available
 T10
selection_import_t10
 0.941 1.000 0.832 native_similarity final_rank_score -24.108 -1.00063 18 9 Pose
MK14
[H]N(c1ccc(N2CCN(Cc3c4c(c(C)c(C)c3OC)OC(C)(C)CC4)CC2)cc1)S(C)(=O)=O
 T10
native IFP available
 T10
selection_import_t10
 0.940 1.000 0.829 native_similarity final_rank_score -25.848 -0.771667 17 11 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
selection_import_t10
 0.937 1.000 0.820 native_similarity final_rank_score -22.1306 -0.939659 17 10 Pose
MK153
[H]Oc1ccc(CCc2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T01
native IFP available
 T01
selection_import_t01
 0.935 1.000 0.813 native_similarity final_rank_score -25.5694 -0.898609 19 7 Pose
MK175
[H]n1cnc2ncnc(N3CCN(C(=O)CCSS(C)(=O)=O)CC3)c21
 T22
native IFP available
 T22
selection_import_t22
 0.935 1.000 0.813 native_similarity final_rank_score -32.209 -1.40136 21 12 Pose
MK10
[H]Oc1c(C)c(C)c2c(c1CN1CCN(c3ccc(N([H])S(C)(=O)=O)cc3)CC1)CCC(C)(C)O2
 T10
native IFP available
 T10
selection_import_t10
 0.933 1.000 0.809 native_similarity final_rank_score -23.921 -0.752691 15 10 Pose
MK179
[H]n1cnc2ncnc(N3CC[N+]([H])(CCOc4ccc(-c5cc(=S)ss5)cc4)CC3)c21
 T06
native IFP available
 T06
selection_import_t06
 0.932 1.000 0.807 native_similarity final_rank_score -25.3234 -0.917081 21 6 Pose
MK190
[H]OCc1ccc(Cl)c(C(=O)N([H])CC2(COc3ccc(-c4cc(=S)ss4)cc3)CCCCC2)c1
 T03
native IFP available
 T03
selection_import_t03
 0.931 1.000 0.804 native_similarity final_rank_score -25.8454 -0.816947 19 6 Pose
MK10
[H]Oc1c(C)c(C)c2c(c1CN1CCN(c3ccc(N([H])S(C)(=O)=O)cc3)CC1)CCC(C)(C)O2
 T21
native IFP available
 T21
selection_import_t21
 0.929 1.000 0.798 native_similarity final_rank_score -23.2356 -0.75256 17 14 Pose
MK190
[H]OCc1ccc(Cl)c(C(=O)N([H])CC2(COc3ccc(-c4cc(=S)ss4)cc3)CCCCC2)c1
 T17
native IFP available
 T17
selection_import_t17
 0.928 1.000 0.795 native_similarity final_rank_score -23.9654 -0.740468 19 3 Pose
MK170
[H]n1cnc2c(N3CC[N+]([H])(Cc4c(-c5ccccc5)no[n+]4O)CC3)ncnc21
 T12
native IFP available
 T12
selection_import_t12
 0.928 1.000 0.795 native_similarity final_rank_score -29.0102 -1.048 17 13 Pose
MK169
[H]n1cnc2ncnc(N3CCN(C(=O)CCCCCSS(C)(=O)=O)CC3)c21
 T22
native IFP available
 T22
selection_import_t22
 0.927 1.000 0.793 native_similarity final_rank_score -29.9075 -1.20677 21 12 Pose
MK154
[H]Oc1ccc(CCc2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T12
native IFP available
 T12
selection_import_t12
 0.923 1.000 0.780 native_similarity final_rank_score -25.2616 -0.862298 20 8 Pose
MK213
[H]Oc1ccc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T12
native IFP available
 T12
selection_import_t12
 0.922 1.000 0.777 native_similarity final_rank_score -29.243 -1.05337 18 13 Pose
MK152
[H]Oc1ccc(CCn2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T12
native IFP available
 T12
selection_import_t12
 0.922 1.000 0.777 native_similarity final_rank_score -22.9301 -0.823637 18 11 Pose
MK144
[H]OCc1cc(-c2ccc(O[H])cc2)no1
 T10
native IFP available
 T10
selection_import_t10
 0.920 1.000 0.772 native_similarity final_rank_score -19.0658 -1.73744 15 11 Pose
MK213
[H]Oc1ccc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T21
native IFP available
 T21
selection_import_t21
 0.920 1.000 0.771 native_similarity final_rank_score -23.3047 -0.90359 16 8 Pose
MK153
[H]Oc1ccc(CCc2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T21
native IFP available
 T21
selection_import_t21
 0.920 1.000 0.771 native_similarity final_rank_score -26.5406 -1.01476 16 10 Pose
MK160
[H]Oc1ccc(CCc2noc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)n2)cc1O[H]
 T01
native IFP available
 T01
selection_import_t01
 0.919 1.000 0.769 native_similarity final_rank_score -22.1507 -0.869741 21 6 Pose
MK156
[H]n1cnc2c(Oc3ccc(NS(=O)(=O)c4ccccc4)cc3)ncnc21
 T12
native IFP available
 T12
selection_import_t12
 0.918 1.000 0.767 native_similarity final_rank_score -28.0706 -1.22756 18 10 Pose
MK152
[H]Oc1ccc(CCn2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T21
native IFP available
 T21
selection_import_t21
 0.918 1.000 0.765 native_similarity final_rank_score -18.6157 -0.811195 14 13 Pose
MK169
[H]n1cnc2ncnc(N3CCN(C(=O)CCCCCSS(C)(=O)=O)CC3)c21
 T12
native IFP available
 T12
selection_import_t12
 0.916 1.000 0.761 native_similarity final_rank_score -27.7463 -1.06453 19 10 Pose
MK179
[H]n1cnc2ncnc(N3CC[N+]([H])(CCOc4ccc(-c5cc(=S)ss5)cc4)CC3)c21
 T12
native IFP available
 T12
selection_import_t12
 0.915 1.000 0.757 native_similarity final_rank_score -27.5832 -1.02158 18 9 Pose
MK155
[H]Oc1ccc(CCc2nnc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)o2)cc1O[H]
 T21
native IFP available
 T21
selection_import_t21
 0.914 1.000 0.754 native_similarity final_rank_score -26.73 -0.971128 17 9 Pose
MK136
[H]Oc1ccc(-c2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1
 T17
native IFP available
 T17
selection_import_t17
 0.912 1.000 0.750 native_similarity final_rank_score -23.1355 -0.867396 18 8 Pose
MK188
Cc1ccc(CSS(C)(=O)=O)cc1-c1cn(Cc2ccc(C(F)(F)F)c(F)c2)nn1
 T17
native IFP available
 T17
selection_import_t17
 0.912 1.000 0.750 native_similarity final_rank_score -24.0505 -0.769138 18 4 Pose
MK135
[H]Oc1ccc(-c2cc(COC[C@]3(C)CCc4c(C)c(OC)c(C)c(C)c4O3)on2)cc1
 T10
native IFP available
 T10
selection_import_t10
 0.911 1.000 0.745 native_similarity final_rank_score -20.7408 -0.884629 15 10 Pose
MK17
[H]Oc1ccc(/C=C/C(=O)N([H])c2c3c(c(C)c(C)c2OC)OC(C)(C)CC3)cc1O[H]
 T21
native IFP available
 T21
selection_import_t21
 0.910 1.000 0.743 native_similarity final_rank_score -21.3406 -0.844812 14 11 Pose
MK154
[H]Oc1ccc(CCc2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T21
native IFP available
 T21
selection_import_t21
 0.910 1.000 0.742 native_similarity final_rank_score -21.9996 -0.790456 15 11 Pose
MK179
[H]n1cnc2ncnc(N3CC[N+]([H])(CCOc4ccc(-c5cc(=S)ss5)cc4)CC3)c21
 T10
native IFP available
 T10
selection_import_t10
 0.909 1.000 0.740 native_similarity final_rank_score -18.2624 -0.798056 14 8 Pose
MK155
[H]Oc1ccc(CCc2nnc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)o2)cc1O[H]
 T12
native IFP available
 T12
selection_import_t12
 0.907 1.000 0.735 native_similarity final_rank_score -26.8458 -0.966775 21 10 Pose
MK15
[H]Oc1ccc(/C=C/C(=O)N2CC[N+]([H])(CCN([H])C(=O)[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)CC2)cc1O[H]
 T12
native IFP available
 T12
selection_import_t12
 0.906 1.000 0.731 native_similarity final_rank_score -23.7125 -0.7073 19 10 Pose
MK181
O=C(OCc1no[n+](O)c1-c1ccccc1)c1ccc(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
 0.904 1.000 0.727 native_similarity final_rank_score -27.7561 -0.737953 18 14 Pose
MK188
Cc1ccc(CSS(C)(=O)=O)cc1-c1cn(Cc2ccc(C(F)(F)F)c(F)c2)nn1
 T12
native IFP available
 T12
selection_import_t12
 0.904 1.000 0.727 native_similarity final_rank_score -25.1792 -0.959873 18 12 Pose
MK16
[H]Oc1ccc(/C=C/C(=O)N([H])C[C@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc1O[H]
 T10
native IFP available
 T10
selection_import_t10
 0.904 1.000 0.726 native_similarity final_rank_score -20.3291 -0.958573 17 8 Pose
MK16
[H]Oc1cc(/C=C/C(=O)N([H])C[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)ccc1O
 T21
native IFP available
 T21
selection_import_t21
 0.904 1.000 0.726 native_similarity final_rank_score -20.5074 -0.851461 18 10 Pose
MK194
[H]N(C[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)C(=O)c1cc(CSS(C)(=O)=O)ccc1Cl
 T17
native IFP available
 T17
selection_import_t17
 0.904 1.000 0.725 native_similarity final_rank_score -22.582 -0.846805 15 4 Pose
MK179
[H]n1cnc2ncnc(N3CCN(CCOc4ccc(-c5cc(=S)ss5)cc4)CC3)c21
 T21
native IFP available
 T21
selection_import_t21
 0.903 1.000 0.723 native_similarity final_rank_score -23.0963 -0.81219 16 10 Pose
MK170
[H]n1cnc2c(N3CCN(Cc4c(-c5ccccc5)no[n+]4O)CC3)ncnc21
 T21
native IFP available
 T21
selection_import_t21
 0.903 1.000 0.723 native_similarity final_rank_score -28.6168 -0.94793 16 10 Pose
MK136
[H]Oc1ccc(-c2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1
 T21
native IFP available
 T21
selection_import_t21
 0.903 1.000 0.723 native_similarity final_rank_score -25.4095 -0.868009 16 8 Pose
MK15
[H]Oc1ccc(/C=C/C(=O)N2CC[N+]([H])(CCN([H])C(=O)[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)CC2)cc1O[H]
 T21
native IFP available
 T21
selection_import_t21
 0.901 1.000 0.718 native_similarity final_rank_score -21.6298 -0.652969 17 10 Pose
MK129
[H]O[C@@H]1[C@@H](O[H])[C@@H](n2cnc3c(N([H])[H])ncnc32)O[C@H]1CO[N+](=O)O
 T07
native IFP available
 T07
selection_import_t07
 0.901 1.000 0.716 native_similarity final_rank_score -27.9395 -1.45296 14 7 Pose
MK172A
[H]N([H])C(=S)c1ccc(OCc2ccc(C)c(-c3cn(C[C@]45C[C@H]6C[C@H](C[C@H](C6)C4)C5)nn3)c2)cc1
 T11
native IFP available
 T11
selection_import_t11
 0.900 1.000 0.713 native_similarity final_rank_score -20.3939 -0.717114 15 4 Pose
MK194
[H]N(C[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)C(=O)c1cc(CSS(C)(=O)=O)ccc1Cl
 T13
native IFP available
 T13
selection_import_t13
 0.899 1.000 0.712 native_similarity final_rank_score -26.8996 -1.16669 23 7 Pose
MK138
[H]Oc1c(C)c(C)c2c(c1C)CC[C@](C)(COCc1cc(-c3ccc(F)cc3)no1)O2
 T07
native IFP available
 T07
selection_import_t07
 0.898 1.000 0.709 native_similarity final_rank_score -27.0679 -1.0035 16 4 Pose
MK136
[H]Oc1ccc(-c2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1
 T07
native IFP available
 T07
selection_import_t07
 0.898 1.000 0.709 native_similarity final_rank_score -26.447 -1.02406 16 4 Pose
MK16
[H]Oc1cc(/C=C/C(=O)N([H])C[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)ccc1O
 T22
native IFP available
 T22
selection_import_t22
 0.897 1.000 0.706 native_similarity final_rank_score -27.133 -1.09022 22 11 Pose
MK172
Cc1ccc(COc2ccc(C#N)cc2)cc1-c1cn(C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)nn1
 T21
native IFP available
 T21
selection_import_t21
 0.896 1.000 0.703 native_similarity final_rank_score -18.816 -0.740586 14 12 Pose
MK163
O[n+]1onc(-c2ccccc2)c1COc1ccc(-c2cn(C[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)nn2)cc1
 T12
native IFP available
 T12
selection_import_t12
 0.895 1.000 0.701 native_similarity final_rank_score -32.9213 -0.872688 19 9 Pose
MK154
[H]Oc1ccc(CCc2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T03
native IFP available
 T03
selection_import_t03
 0.895 1.000 0.699 native_similarity final_rank_score -23.4373 -0.819033 18 5 Pose
MK10
[H]Oc1c(C)c(C)c2c(c1C[N+]1([H])CCN(c3ccc(N([H])S(C)(=O)=O)cc3)CC1)CCC(C)(C)O2
 T13
native IFP available
 T13
selection_import_t13
 0.893 1.000 0.694 native_similarity final_rank_score -23.8486 -0.856708 17 7 Pose
MK15
[H]Oc1ccc(/C=C/C(=O)N2CC[N+]([H])(CCN([H])C(=O)[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)CC2)cc1O[H]
 T02
native IFP available
 T02
selection_import_t02
 0.889 1.000 0.684 native_similarity final_rank_score -21.0419 -0.782625 24 6 Pose
MK170
[H]n1cnc2c(N3CCN(Cc4c(-c5ccccc5)no[n+]4O)CC3)ncnc21
 T13
native IFP available
 T13
selection_import_t13
 0.888 1.000 0.680 native_similarity final_rank_score -31.1449 -0.995655 14 9 Pose
MK178
[H]N([H])C(=S)c1ccc(OCCN2CCN(c3ncnc4c3ncn4[H])CC2)cc1
 T07
native IFP available
 T07
selection_import_t07
 0.887 1.000 0.678 native_similarity final_rank_score -29.0563 -1.12639 19 5 Pose
MK136
[H]Oc1ccc(-c2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1
 T10
native IFP available
 T10
selection_import_t10
 0.887 1.000 0.678 native_similarity final_rank_score -22.5164 -0.968409 19 11 Pose
MK178
[H]N([H])C(=S)c1ccc(OCC[N+]2([H])CCN(c3ncnc4c3ncn4[H])CC2)cc1
 T12
native IFP available
 T12
selection_import_t12
 0.886 1.000 0.674 native_similarity final_rank_score -31.5102 -1.23796 17 12 Pose
MK178
[H]N([H])C(=S)c1ccc(OCCN2CCN(c3ncnc4c3ncn4[H])CC2)cc1
 T22
native IFP available
 T22
selection_import_t22
 0.886 1.000 0.674 native_similarity final_rank_score -29.9558 -1.1807 23 6 Pose
MK179
[H]n1cnc2ncnc(N3CCN(CCOc4ccc(-c5cc(=S)ss5)cc4)CC3)c21
 T03
native IFP available
 T03
selection_import_t03
 0.886 1.000 0.673 native_similarity final_rank_score -26.8537 -0.914004 19 3 Pose
MK15
[H]Oc1ccc(/C=C/C(=O)N2CCN(CCN([H])C(=O)[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)CC2)cc1O[H]
 T03
native IFP available
 T03
selection_import_t03
 0.886 1.000 0.673 native_similarity final_rank_score -11.1487 -0.697309 19 2 Pose
MK178
[H]N([H])C(=S)c1ccc(OCC[N+]2([H])CCN(c3ncnc4c3ncn4[H])CC2)cc1
 T03
native IFP available
 T03
selection_import_t03
 0.885 1.000 0.671 native_similarity final_rank_score -25.1287 -1.03355 15 8 Pose
MK160
[H]Oc1ccc(CCc2noc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)n2)cc1O[H]
 T12
native IFP available
 T12
selection_import_t12
 0.884 1.000 0.669 native_similarity final_rank_score -26.7027 -1.0093 19 11 Pose
MK110
[H]N(CCO[N+](=O)O)C(=O)c1nc2c(N3CCCCC3)ncnc2n1[H]
 T13
native IFP available
 T13
selection_import_t13
 0.884 1.000 0.669 native_similarity final_rank_score -29.9166 -1.18069 19 13 Pose
MK153
[H]Oc1ccc(CCc2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T12
native IFP available
 T12
selection_import_t12
 0.884 1.000 0.667 native_similarity final_rank_score -24.9075 -0.977084 16 12 Pose
MK155
[H]Oc1ccc(CCc2nnc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)o2)cc1O[H]
 T13
native IFP available
 T13
selection_import_t13
 0.883 1.000 0.665 native_similarity final_rank_score -27.9274 -1.01227 17 9 Pose
MK160
[H]Oc1ccc(CCc2noc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)n2)cc1O[H]
 T13
native IFP available
 T13
selection_import_t13
 0.883 1.000 0.665 native_similarity final_rank_score -26.8051 -0.981534 17 9 Pose
MK170
[H]n1cnc2c(N3CC[N+]([H])(Cc4c(-c5ccccc5)no[n+]4O)CC3)ncnc21
 T08
native IFP available
 T08
selection_import_t08
 0.882 1.000 0.663 native_similarity final_rank_score -32.9952 -1.13539 17 5 Pose
MK15
[H]Oc1ccc(/C=C/C(=O)N2CC[N+]([H])(CCN([H])C(=O)[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)CC2)cc1O[H]
 T13
native IFP available
 T13
selection_import_t13
 0.882 1.000 0.662 native_similarity final_rank_score -23.657 -0.77766 21 7 Pose
MK179
[H]n1cnc2ncnc(N3CC[N+]([H])(CCOc4ccc(-c5cc(=S)ss5)cc4)CC3)c21
 T20
native IFP available
 T20
selection_import_t20
 0.880 1.000 0.658 native_similarity final_rank_score -17.5537 -0.690473 16 4 Pose
MK15
[H]Oc1ccc(/C=C/C(=O)N2CCN(CCN([H])C(=O)[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)CC2)cc1O[H]
 T10
native IFP available
 T10
selection_import_t10
 0.880 1.000 0.658 native_similarity final_rank_score -20.5918 -0.626782 15 8 Pose
MK164
Cc1ccc(C(=O)OCc2no[n+](O)c2-c2ccccc2)cc1-c1cn(C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)nn1
 T06
native IFP available
 T06
selection_import_t06
 0.880 1.000 0.657 native_similarity final_rank_score -9.10158 -0.604996 18 3 Pose
MK153
[H]Oc1ccc(CCc2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T03
native IFP available
 T03
selection_import_t03
 0.880 1.000 0.657 native_similarity final_rank_score -30.6664 -1.09939 15 5 Pose
MK153
[H]Oc1ccc(CCc2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T13
native IFP available
 T13
selection_import_t13
 0.878 1.000 0.652 native_similarity final_rank_score -27.7995 -1.05817 18 9 Pose
MK179
[H]n1cnc2ncnc(N3CC[N+]([H])(CCOc4ccc(-c5cc(=S)ss5)cc4)CC3)c21
 T22
native IFP available
 T22
selection_import_t22
 0.878 1.000 0.651 native_similarity final_rank_score -34.5475 -1.22318 21 13 Pose
MK153
[H]Oc1ccc(CCc2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T07
native IFP available
 T07
selection_import_t07
 0.877 1.000 0.649 native_similarity final_rank_score -32.318 -1.29672 16 6 Pose
MK179
[H]n1cnc2ncnc(N3CCN(CCOc4ccc(-c5cc(=S)ss5)cc4)CC3)c21
 T13
native IFP available
 T13
selection_import_t13
 0.876 1.000 0.647 native_similarity final_rank_score -29.9543 -0.94066 17 8 Pose
MK178
[H]N([H])C(=S)c1ccc(OCCN2CCN(c3ncnc4c3ncn4[H])CC2)cc1
 T13
native IFP available
 T13
selection_import_t13
 0.876 1.000 0.646 native_similarity final_rank_score -29.9339 -1.09241 17 14 Pose
MK160
[H]Oc1ccc(CCc2noc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)n2)cc1O[H]
 T07
native IFP available
 T07
selection_import_t07
 0.875 1.000 0.643 native_similarity final_rank_score -33.7448 -1.23464 17 7 Pose
MK154
[H]Oc1ccc(CCc2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T17
native IFP available
 T17
selection_import_t17
 0.874 1.000 0.639 native_similarity final_rank_score -17.9278 -0.85226 19 8 Pose
MK170
[H]n1cnc2c(N3CC[N+]([H])(Cc4c(-c5ccccc5)no[n+]4O)CC3)ncnc21
 T05
native IFP available
 T05
selection_import_t05
 0.874 1.000 0.639 native_similarity final_rank_score -31.9657 -1.07356 13 8 Pose
MK135
[H]Oc1ccc(-c2cc(COC[C@@]3(C)CCc4c(C)c(OC)c(C)c(C)c4O3)on2)cc1
 T03
native IFP available
 T03
selection_import_t03
 0.874 1.000 0.639 native_similarity final_rank_score -15.6669 -0.903895 18 4 Pose
MK168
[H]N([H])C(=S)c1ccc(OC(=O)c2ccc(C)c(-c3cn(C[C@]45C[C@H]6C[C@H](C[C@H](C6)C4)C5)nn3)c2)cc1
 T07
native IFP available
 T07
selection_import_t07
 0.872 1.000 0.634 native_similarity final_rank_score -22.2592 -0.863291 19 6 Pose
MK186
[H]N(CC1(COc2ccc(-c3cc(=S)ss3)cc2)CCCCC1)C(=O)c1cc(C)ccc1Cl
 T12
native IFP available
 T12
selection_import_t12
 0.871 1.000 0.633 native_similarity final_rank_score -23.2279 -0.864394 15 9 Pose
MK10
[H]Oc1c(C)c(C)c2c(c1C[N+]1([H])CCN(c3ccc(N([H])S(C)(=O)=O)cc3)CC1)CCC(C)(C)O2
 T01
native IFP available
 T01
selection_import_t01
 0.871 1.000 0.630 native_similarity final_rank_score -26.4227 -0.7986 20 2 Pose
MK163
O[n+]1onc(-c2ccccc2)c1COc1ccc(-c2cn(C[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)nn2)cc1
 T11
native IFP available
 T11
selection_import_t11
 0.871 1.000 0.630 native_similarity final_rank_score -27.633 -0.703812 17 4 Pose
MK153
[H]Oc1ccc(CCc2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T11
native IFP available
 T11
selection_import_t11
 0.870 1.000 0.628 native_similarity final_rank_score -22.7349 -0.950188 19 7 Pose
MK160
[H]Oc1ccc(CCc2noc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)n2)cc1O[H]
 T11
native IFP available
 T11
selection_import_t11
 0.870 1.000 0.628 native_similarity final_rank_score -23.4495 -0.937389 19 7 Pose
MK155
[H]Oc1ccc(CCc2nnc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)o2)cc1O[H]
 T22
native IFP available
 T22
selection_import_t22
 0.868 1.000 0.623 native_similarity final_rank_score -27.4648 -1.06759 16 12 Pose
MK156
[H]n1cnc2c(Oc3ccc(NS(=O)(=O)c4ccccc4)cc3)ncnc21
 T13
native IFP available
 T13
selection_import_t13
 0.868 1.000 0.622 native_similarity final_rank_score -28.6535 -1.09429 15 9 Pose
MK154
[H]Oc1ccc(CCc2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T22
native IFP available
 T22
selection_import_t22
 0.865 1.000 0.615 native_similarity final_rank_score -27.141 -0.991721 26 12 Pose
MK178
[H]N([H])C(=S)c1ccc(OCCN2CCN(c3ncnc4c3ncn4[H])CC2)cc1
 T02
native IFP available
 T02
selection_import_t02
 0.865 1.000 0.613 native_similarity final_rank_score -27.9623 -1.00925 17 4 Pose
MK168
[H]N([H])C(=S)c1ccc(OC(=O)c2ccc(C)c(-c3cn(C[C@]45C[C@H]6C[C@H](C[C@H](C6)C4)C5)nn3)c2)cc1
 T03
native IFP available
 T03
selection_import_t03
 0.864 1.000 0.611 native_similarity final_rank_score -21.159 -0.793561 15 6 Pose
MK186
[H]N(CC1(COc2ccc(-c3cc(=S)ss3)cc2)CCCCC1)C(=O)c1cc(C)ccc1Cl
 T11
native IFP available
 T11
selection_import_t11
 0.864 1.000 0.611 native_similarity final_rank_score -21.6124 -0.778914 13 2 Pose
MK155
[H]Oc1ccc(CCc2nnc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)o2)cc1O[H]
 T07
native IFP available
 T07
selection_import_t07
 0.863 1.000 0.608 native_similarity final_rank_score -31.7293 -1.12501 16 4 Pose
MK213
[H]Oc1ccc(CCn2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T08
native IFP available
 T08
selection_import_t08
 0.863 1.000 0.608 native_similarity final_rank_score -29.7477 -1.13109 16 9 Pose
MK154
[H]Oc1ccc(CCc2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T11
native IFP available
 T11
selection_import_t11
 0.863 1.000 0.608 native_similarity final_rank_score -19.5632 -0.788192 13 5 Pose
MK198
[H]n1cnc2ncnc(N3CC[N+]([H])(CCCCCCSS(C)(=O)=O)CC3)c21
 T06
native IFP available
 T06
selection_import_t06
 0.862 1.000 0.607 native_similarity final_rank_score -22.596 -0.990627 18 4 Pose
MK169
[H]n1cnc2ncnc(N3CCN(C(=O)CCCCCSS(C)(=O)=O)CC3)c21
 T06
native IFP available
 T06
selection_import_t06
 0.862 1.000 0.607 native_similarity final_rank_score -23.8357 -0.950603 18 4 Pose
MK179
[H]n1cnc2ncnc(N3CC[N+]([H])(CCOc4ccc(-c5cc(=S)ss5)cc4)CC3)c21
 T07
native IFP available
 T07
selection_import_t07
 0.862 1.000 0.605 native_similarity final_rank_score -24.7925 -1.00795 14 4 Pose
MK15
[H]Oc1ccc(/C=C/C(=O)N2CC[N+]([H])(CCN([H])C(=O)[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)CC2)cc1O[H]
 T01
native IFP available
 T01
selection_import_t01
 0.862 1.000 0.605 native_similarity final_rank_score -27.406 -0.823231 22 7 Pose
MK138
[H]Oc1c(C)c(C)c2c(c1C)CC[C@](C)(COCc1cc(-c3ccc(F)cc3)no1)O2
 T03
native IFP available
 T03
selection_import_t03
 0.862 1.000 0.605 native_similarity final_rank_score -22.331 -0.926291 17 4 Pose
MK178
[H]N([H])C(=S)c1ccc(OCC[N+]2([H])CCN(c3ncnc4c3ncn4[H])CC2)cc1
 T08
native IFP available
 T08
selection_import_t08
 0.859 1.000 0.598 native_similarity final_rank_score -30.4063 -1.24877 19 3 Pose
MK15
[H]Oc1ccc(/C=C/C(=O)N2CCN(CCN([H])C(=O)[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)CC2)cc1O[H]
 T07
native IFP available
 T07
selection_import_t07
 0.859 1.000 0.597 native_similarity final_rank_score -27.7433 -0.923561 16 4 Pose
MK213
[H]Oc1ccc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T11
native IFP available
 T11
selection_import_t11
 0.859 1.000 0.597 native_similarity final_rank_score -19.6852 -0.824137 12 7 Pose
MK136
[H]Oc1ccc(-c2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1
 T03
native IFP available
 T03
selection_import_t03
 0.859 1.000 0.597 native_similarity final_rank_score -25.6865 -1.0108 15 4 Pose
MK164
Cc1ccc(C(=O)OCc2no[n+](O)c2-c2ccccc2)cc1-c1cn(C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)nn1
 T13
native IFP available
 T13
selection_import_t13
 0.859 1.000 0.596 native_similarity final_rank_score -22.1648 -0.851569 22 8 Pose
MK136
[H]Oc1ccc(-c2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1
 T06
native IFP available
 T06
selection_import_t06
 0.858 1.000 0.595 native_similarity final_rank_score -11.5868 -0.760311 19 5 Pose
MK152
[H]Oc1ccc(CCn2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T08
native IFP available
 T08
selection_import_t08
 0.857 1.000 0.591 native_similarity final_rank_score -25.285 -1.0212 20 5 Pose
MK10
[H]Oc1c(C)c(C)c2c(c1C[N+]1([H])CCN(c3ccc(N([H])S(C)(=O)=O)cc3)CC1)CCC(C)(C)O2
 T17
native IFP available
 T17
selection_import_t17
 0.855 1.000 0.587 native_similarity final_rank_score -25.8817 -0.768814 20 6 Pose
MK156
[H]n1cnc2c(Oc3ccc(NS(=O)(=O)c4ccccc4)cc3)ncnc21
 T03
native IFP available
 T03
selection_import_t03
 0.855 1.000 0.585 native_similarity final_rank_score -25.8552 -1.07999 16 3 Pose
MK156
[H]n1cnc2c(Oc3ccc(NS(=O)(=O)c4ccccc4)cc3)ncnc21
 T07
native IFP available
 T07
selection_import_t07
 0.855 1.000 0.585 native_similarity final_rank_score -30.3355 -1.16095 18 8 Pose
MK16
[H]Oc1cc(/C=C/C(=O)N([H])C[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)ccc1O
 T11
native IFP available
 T11
selection_import_t11
 0.854 1.000 0.583 native_similarity final_rank_score -21.6042 -0.832091 13 4 Pose
MK127
[H]O[C@@H]1[C@@H](O[H])[C@H](n2cnc3c(N4CCCCC4)ncnc32)O[C@H]1CO[N+](=O)O
 T04
native IFP available
 T04
selection_import_t04
 0.854 1.000 0.582 native_similarity final_rank_score -22.7779 -0.892602 12 5 Pose
MK136
[H]Oc1ccc(-c2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1
 T05
native IFP available
 T05
selection_import_t05
 0.852 1.000 0.578 native_similarity final_rank_score -24.534 -0.958256 15 5 Pose
MK157
[H]Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(c1nc(CCc3ccc(OC)c(OC)c3)no1)O2
 T07
native IFP available
 T07
selection_import_t07
 0.852 1.000 0.576 native_similarity final_rank_score -28.5355 -0.956909 14 4 Pose
MK131
[H]O[C@@H]1[C@H](O[H])[C@@H](n2cnc3c(N([H])C4CCCCC4)ncnc32)O[C@@H]1CO[N+](=O)O
 T20
native IFP available
 T20
selection_import_t20
 0.851 1.000 0.574 native_similarity final_rank_score -21.9533 -0.682189 8 10 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
 T05
native IFP available
 T05
selection_import_t05
 0.850 1.000 0.572 native_similarity final_rank_score -31.3065 -1.0204 19 11 Pose
MK172
Cc1ccc(COc2ccc(C#N)cc2)cc1-c1cn(C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)nn1
 T17
native IFP available
 T17
selection_import_t17
 0.850 1.000 0.570 native_similarity final_rank_score -21.3962 -0.731548 14 5 Pose
MK153
[H]Oc1ccc(CCc2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T02
native IFP available
 T02
selection_import_t02
 0.848 1.000 0.567 native_similarity final_rank_score -24.8487 -0.85989 18 3 Pose
MK179
[H]n1cnc2ncnc(N3CCN(CCOc4ccc(-c5cc(=S)ss5)cc4)CC3)c21
 T02
native IFP available
 T02
selection_import_t02
 0.848 1.000 0.567 native_similarity final_rank_score -25.0038 -0.929606 18 5 Pose
MK15
[H]Oc1ccc(/C=C/C(=O)N2CC[N+]([H])(CCN([H])C(=O)[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)CC2)cc1O[H]
 T11
native IFP available
 T11
selection_import_t11
 0.845 1.000 0.557 native_similarity final_rank_score -26.0821 -0.719885 20 7 Pose
MK152
[H]Oc1ccc(CCn2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T02
native IFP available
 T02
selection_import_t02
 0.844 1.000 0.555 native_similarity final_rank_score -22.3807 -0.854858 19 7 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
 T22
native IFP available
 T22
selection_import_t22
 0.844 1.000 0.554 native_similarity final_rank_score -31.2103 -1.04664 20 8 Pose
MK153
[H]Oc1ccc(CCc2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T08
native IFP available
 T08
selection_import_t08
 0.844 1.000 0.554 native_similarity final_rank_score -28.6922 -1.09083 11 14 Pose
MK131
[H]O[C@@H]1[C@@H](O[H])[C@H](n2cnc3c(N([H])C4CCCCC4)ncnc32)O[C@H]1CO[N+](=O)O
 T02
native IFP available
 T02
selection_import_t02
 0.841 1.000 0.547 native_similarity final_rank_score -26.3175 -0.945656 16 9 Pose
MK136
[H]Oc1ccc(-c2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1
 T20
native IFP available
 T20
selection_import_t20
 0.841 1.000 0.546 native_similarity final_rank_score -13.9525 -0.637943 13 6 Pose
MK152
[H]Oc1ccc(CCn2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T03
native IFP available
 T03
selection_import_t03
 0.841 1.000 0.546 native_similarity final_rank_score -17.9033 -0.820276 18 4 Pose
MK131
[H]O[C@@H]1[C@@H](O[H])[C@H](n2cnc3c(N([H])C4CCCCC4)ncnc32)O[C@H]1CO[N+](=O)O
 T05
native IFP available
 T05
selection_import_t05
 0.841 1.000 0.545 native_similarity final_rank_score -31.2942 -1.09378 17 13 Pose
MK152
[H]Oc1ccc(CCn2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T09
native IFP available
 T09
selection_import_t09
 0.840 1.000 0.544 native_similarity final_rank_score -29.0765 -0.962012 17 9 Pose
MK178
[H]N([H])C(=S)c1ccc(OCC[N+]2([H])CCN(c3ncnc4c3ncn4[H])CC2)cc1
 T09
native IFP available
 T09
selection_import_t09
 0.840 1.000 0.544 native_similarity final_rank_score -25.1368 -1.0482 17 8 Pose
MK154
[H]Oc1ccc(CCc2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T09
native IFP available
 T09
selection_import_t09
 0.840 1.000 0.544 native_similarity final_rank_score -28.3877 -0.929113 17 7 Pose
MK155
[H]Oc1ccc(CCc2nnc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)o2)cc1O[H]
 T11
native IFP available
 T11
selection_import_t11
 0.838 1.000 0.538 native_similarity final_rank_score -21.9899 -0.815055 19 5 Pose
MK152
[H]Oc1ccc(CCn2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T07
native IFP available
 T07
selection_import_t07
 0.837 1.000 0.536 native_similarity final_rank_score -26.8283 -0.96543 17 8 Pose
MK172A
[H]N([H])C(=S)c1ccc(OCc2ccc(C)c(-c3cn(C[C@]45C[C@H]6C[C@H](C[C@H](C6)C4)C5)nn3)c2)cc1
 T12
native IFP available
 T12
selection_import_t12
 0.837 1.000 0.534 native_similarity final_rank_score -33.6248 -0.965332 17 8 Pose
MK160
[H]Oc1ccc(CCc2noc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)n2)cc1O[H]
 T08
native IFP available
 T08
selection_import_t08
 0.835 1.000 0.528 native_similarity final_rank_score -31.6002 -1.11792 15 7 Pose
MK16
[H]Oc1cc(/C=C/C(=O)N([H])C[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)ccc1O
 T09
native IFP available
 T09
selection_import_t09
 0.833 1.000 0.524 native_similarity final_rank_score -24.464 -0.908629 18 4 Pose
MK155
[H]Oc1ccc(CCc2nnc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)o2)cc1O[H]
 T08
native IFP available
 T08
selection_import_t08
 0.832 1.000 0.520 native_similarity final_rank_score -30.5394 -1.08652 13 8 Pose
MK154
[H]Oc1ccc(CCc2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T15
native IFP available
 T15
selection_import_t15
 0.829 1.000 0.513 native_similarity final_rank_score -22.3314 -0.722835 15 7 Pose
MK179
[H]n1cnc2ncnc(N3CC[N+]([H])(CCOc4ccc(-c5cc(=S)ss5)cc4)CC3)c21
 T18
native IFP available
 T18
selection_import_t18
 0.829 1.000 0.513 native_similarity final_rank_score -21.8267 -0.808595 15 3 Pose
MK127
[H]O[C@@H]1[C@H](O[H])[C@@H](CO[N+](=O)O)O[C@H]1n1cnc2c(N3CCCCC3)ncnc21
 T05
native IFP available
 T05
selection_import_t05
 0.829 1.000 0.510 native_similarity final_rank_score -26.4606 -1.10037 15 10 Pose
MK131
[H]O[C@@H]1[C@@H](O[H])[C@H](n2cnc3c(N([H])C4CCCCC4)ncnc32)O[C@H]1CO[N+](=O)O
 T04
native IFP available
 T04
selection_import_t04
 0.828 1.000 0.509 native_similarity final_rank_score -22.2617 -0.854976 13 5 Pose
MK10
[H]Oc1c(C)c(C)c2c(c1CN1CCN(c3ccc(N([H])S(C)(=O)=O)cc3)CC1)CCC(C)(C)O2
 T11
native IFP available
 T11
selection_import_t11
 0.827 1.000 0.507 native_similarity final_rank_score -22.6819 -0.810619 21 2 Pose
MK194
[H]N(C[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)C(=O)c1cc(CSS(C)(=O)=O)ccc1Cl
 T22
native IFP available
 T22
selection_import_t22
 0.827 1.000 0.506 native_similarity final_rank_score -30.7178 -1.113 18 8 Pose
MK154
[H]Oc1ccc(CCc2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T02
native IFP available
 T02
selection_import_t02
 0.827 1.000 0.505 native_similarity final_rank_score -23.2134 -0.819961 20 6 Pose
MK178
[H]N([H])C(=S)c1ccc(OCC[N+]2([H])CCN(c3ncnc4c3ncn4[H])CC2)cc1
 T06
native IFP available
 T06
selection_import_t06
 0.826 1.000 0.502 native_similarity final_rank_score -19.0186 -0.942986 16 3 Pose
MK156
[H]n1cnc2c(Oc3ccc(NS(=O)(=O)c4ccccc4)cc3)ncnc21
 T05
native IFP available
 T05
selection_import_t05
 0.825 1.000 0.499 native_similarity final_rank_score -33.0935 -1.26083 12 10 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
 T20
native IFP available
 T20
selection_import_t20
 0.824 1.000 0.496 native_similarity final_rank_score -19.3375 -0.654802 11 7 Pose
MK155
[H]Oc1ccc(CCc2nnc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)o2)cc1O[H]
 T01
native IFP available
 T01
selection_import_t01
 0.823 1.000 0.495 native_similarity final_rank_score -24.9437 -0.881496 19 2 Pose
MK155
[H]Oc1ccc(CCc2nnc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)o2)cc1O[H]
 T02
native IFP available
 T02
selection_import_t02
 0.823 1.000 0.495 native_similarity final_rank_score -21.7991 -0.87263 19 5 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
 T14
native IFP available
 T14
selection_import_t14
 0.822 1.000 0.491 native_similarity final_rank_score -24.7009 -0.807174 15 12 Pose
MK154
[H]Oc1ccc(CCc2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T07
native IFP available
 T07
selection_import_t07
 0.822 1.000 0.491 native_similarity final_rank_score -23.8107 -0.944617 17 4 Pose
MK186
[H]N(CC1(COc2ccc(-c3cc(=S)ss3)cc2)CCCCC1)C(=O)c1cc(C)ccc1Cl
 T14
native IFP available
 T14
selection_import_t14
 0.821 1.000 0.489 native_similarity final_rank_score -20.3418 -0.713487 13 3 Pose
MK16
[H]Oc1cc(/C=C/C(=O)N([H])C[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)ccc1O
 T02
native IFP available
 T02
selection_import_t02
 0.819 1.000 0.484 native_similarity final_rank_score -23.6822 -0.947945 18 3 Pose
MK186
[H]N(CC1(COc2ccc(-c3cc(=S)ss3)cc2)CCCCC1)C(=O)c1cc(C)ccc1Cl
 T02
native IFP available
 T02
selection_import_t02
 0.819 1.000 0.484 native_similarity final_rank_score -25.9789 -0.800369 18 4 Pose
MK15
[H]Oc1ccc(/C=C/C(=O)N2CC[N+]([H])(CCN([H])C(=O)[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)CC2)cc1O[H]
 T14
native IFP available
 T14
selection_import_t14
 0.815 1.000 0.471 native_similarity final_rank_score -21.686 -0.602734 15 7 Pose
MK183
[H]N(Cc1c(-c2ccccc2)no[n+]1O)C(=O)c1cc(C)ccc1Cl
 T08
native IFP available
 T08
selection_import_t08
 0.815 1.000 0.471 native_similarity final_rank_score -33.0976 -1.36891 17 4 Pose
MK152
[H]Oc1ccc(CCn2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T06
native IFP available
 T06
selection_import_t06
 0.815 1.000 0.470 native_similarity final_rank_score -16.6012 -0.791369 20 4 Pose
MK16
[H]Oc1cc(/C=C/C(=O)N([H])C[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)ccc1O
 T06
native IFP available
 T06
selection_import_t06
 0.814 1.000 0.468 native_similarity final_rank_score -18.603 -0.786521 16 7 Pose
MK179
[H]n1cnc2ncnc(N3CC[N+]([H])(CCOc4ccc(-c5cc(=S)ss5)cc4)CC3)c21
 T04
native IFP available
 T04
selection_import_t04
 0.814 1.000 0.468 native_similarity final_rank_score -20.2039 -0.803338 12 2 Pose
MK154
[H]Oc1ccc(CCc2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T13
native IFP available
 T13
selection_import_t13
 0.814 1.000 0.467 native_similarity final_rank_score -25.4739 -0.881399 18 10 Pose
MK179
[H]n1cnc2ncnc(N3CC[N+]([H])(CCOc4ccc(-c5cc(=S)ss5)cc4)CC3)c21
 T01
native IFP available
 T01
selection_import_t01
 0.812 1.000 0.464 native_similarity final_rank_score -25.7973 -0.920565 18 2 Pose
MK158
COc1ccc(CCc2cc(COC[C@]3(C)CCc4c(C)c(OC)c(C)c(C)c4O3)on2)cc1OC
 T02
native IFP available
 T02
selection_import_t02
 0.812 1.000 0.464 native_similarity final_rank_score -24.2097 -0.718223 18 1 Pose
MK1
[H]Oc1c(C)c(C)c2c(c1CN([H])C(=O)CCCC[C@H]1CCSS1)CCC(C)(C)O2
 T06
native IFP available
 T06
selection_import_t06
 0.812 1.000 0.464 native_similarity final_rank_score -21.2007 -0.821006 18 2 Pose
MK154
[H]Oc1ccc(CCc2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T20
native IFP available
 T20
selection_import_t20
 0.812 1.000 0.463 native_similarity final_rank_score -15.7779 -0.56847 13 6 Pose
MK15
[H]Oc1ccc(/C=C/C(=O)N2CCN(CCN([H])C(=O)[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)CC2)cc1O[H]
 T16
native IFP available
 T16
selection_import_t16
 0.811 1.000 0.461 native_similarity final_rank_score -18.3469 -0.634634 17 4 Pose
MK190
[H]OCc1ccc(Cl)c(C(=O)N([H])CC2(COc3ccc(-c4cc(=S)ss4)cc3)CCCCC2)c1
 T02
native IFP available
 T02
selection_import_t02
 0.809 1.000 0.454 native_similarity final_rank_score -24.6404 -0.781101 19 2 Pose
MK16
[H]Oc1cc(/C=C/C(=O)N([H])C[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)ccc1O
 T01
native IFP available
 T01
selection_import_t01
 0.809 1.000 0.454 native_similarity final_rank_score -26.1251 -0.941543 17 3 Pose
MK172
Cc1ccc(COc2ccc(C#N)cc2)cc1-c1cn(C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)nn1
 T04
native IFP available
 T04
selection_import_t04
 0.807 1.000 0.449 native_similarity final_rank_score -24.6982 -0.848591 13 1 Pose
MK178
[H]N([H])C(=S)c1ccc(OCCN2CCN(c3ncnc4c3ncn4[H])CC2)cc1
 T20
native IFP available
 T20
selection_import_t20
 0.807 1.000 0.449 native_similarity final_rank_score -19.574 -0.761878 14 5 Pose
MK190
[H]OCc1ccc(Cl)c(C(=O)N([H])CC2(COc3ccc(-c4cc(=S)ss4)cc3)CCCCC2)c1
 T01
native IFP available
 T01
selection_import_t01
 0.805 1.000 0.443 native_similarity final_rank_score -28.4152 -0.802507 16 2 Pose
MK213
[H]Oc1ccc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T18
native IFP available
 T18
selection_import_t18
 0.804 1.000 0.441 native_similarity final_rank_score -20.4723 -0.79049 16 4 Pose
MK155
[H]Oc1ccc(CCc2nnc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)o2)cc1O[H]
 T18
native IFP available
 T18
selection_import_t18
 0.804 1.000 0.441 native_similarity final_rank_score -21.7781 -0.804218 16 4 Pose
MK15
[H]Oc1ccc(/C=C/C(=O)N2CC[N+]([H])(CCN([H])C(=O)[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)CC2)cc1O[H]
 T18
native IFP available
 T18
selection_import_t18
 0.804 1.000 0.441 native_similarity final_rank_score -19.2795 -0.581227 16 3 Pose
MK181
O=C(OCc1no[n+](O)c1-c1ccccc1)c1ccc(Cl)c(-c2cn(C[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)nn2)c1
 T02
native IFP available
 T02
selection_import_t02
 0.802 1.000 0.433 native_similarity final_rank_score -19.0729 -0.655146 17 4 Pose
MK152
[H]Oc1ccc(CCn2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T14
native IFP available
 T14
selection_import_t14
 0.801 1.000 0.432 native_similarity final_rank_score -20.8755 -0.695516 14 4 Pose
MK156
[H]n1cnc2c(Oc3ccc(NS(=O)(=O)c4ccccc4)cc3)ncnc21
 T20
native IFP available
 T20
selection_import_t20
 0.799 1.000 0.425 native_similarity final_rank_score -16.5713 -0.726221 10 4 Pose
MK155
[H]Oc1ccc(CCc2nnc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)o2)cc1O[H]
 T06
native IFP available
 T06
selection_import_t06
 0.798 1.000 0.424 native_similarity final_rank_score -19.9199 -0.764064 18 3 Pose
MK189
[H]N(CC1(c2ccc(C)cc2)CCCCC1)C(=O)c1no[n+](O)c1-c1ccccc1
 T09
native IFP available
 T09
selection_import_t09
 0.798 1.000 0.424 native_similarity final_rank_score -21.8374 -0.91611 18 5 Pose
MK156
[H]n1cnc2c(Oc3ccc(NS(=O)(=O)c4ccccc4)cc3)ncnc21
 T18
native IFP available
 T18
selection_import_t18
 0.797 1.000 0.419 native_similarity final_rank_score -16.965 -0.815034 13 6 Pose
MK16
[H]Oc1cc(/C=C/C(=O)N([H])C[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)ccc1O
 T13
native IFP available
 T13
selection_import_t13
 0.796 1.000 0.418 native_similarity final_rank_score -28.0313 -1.14994 21 10 Pose
MK170
[H]n1cnc2c(N3CC[N+]([H])(Cc4c(-c5ccccc5)no[n+]4O)CC3)ncnc21
 T04
native IFP available
 T04
selection_import_t04
 0.796 1.000 0.418 native_similarity final_rank_score -25.9475 -0.920788 11 2 Pose
MK156
[H]n1cnc2c(Oc3ccc(NS(=O)(=O)c4ccccc4)cc3)ncnc21
 T04
native IFP available
 T04
selection_import_t04
 0.796 1.000 0.418 native_similarity final_rank_score -25.3269 -1.03745 11 2 Pose
MK160
[H]Oc1ccc(CCc2noc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)n2)cc1O[H]
 T06
native IFP available
 T06
selection_import_t06
 0.795 1.000 0.415 native_similarity final_rank_score -21.7943 -0.842261 19 3 Pose
MK213
[H]Oc1ccc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T06
native IFP available
 T06
selection_import_t06
 0.795 1.000 0.415 native_similarity final_rank_score -20.6159 -0.825708 19 5 Pose
MK198
[H]n1cnc2ncnc(N3CC[N+]([H])(CCCCCCSS(C)(=O)=O)CC3)c21
 T17
native IFP available
 T17
selection_import_t17
 0.795 1.000 0.414 native_similarity final_rank_score -18.5717 -0.857298 16 5 Pose
MK160
[H]Oc1ccc(CCc2noc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)n2)cc1O[H]
 T17
native IFP available
 T17
selection_import_t17
 0.795 1.000 0.414 native_similarity final_rank_score -20.4762 -0.774672 16 6 Pose
MK155
[H]Oc1ccc(CCc2nnc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)o2)cc1O[H]
 T09
native IFP available
 T09
selection_import_t09
 0.795 1.000 0.413 native_similarity final_rank_score -22.326 -0.852226 16 3 Pose
MK16
[H]Oc1ccc(/C=C/C(=O)N([H])C[C@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc1O[H]
 T14
native IFP available
 T14
selection_import_t14
 0.791 1.000 0.404 native_similarity final_rank_score -22.4539 -0.876009 16 6 Pose
MK154
[H]Oc1ccc(CCc2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T06
native IFP available
 T06
selection_import_t06
 0.791 1.000 0.403 native_similarity final_rank_score -17.4329 -0.821836 19 4 Pose
MK178
[H]N([H])C(=S)c1ccc(OCC[N+]2([H])CCN(c3ncnc4c3ncn4[H])CC2)cc1
 T04
native IFP available
 T04
selection_import_t04
 0.790 1.000 0.400 native_similarity final_rank_score -27.3155 -1.00326 13 3 Pose
MK160
[H]Oc1ccc(CCc2noc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)n2)cc1O[H]
 T18
native IFP available
 T18
selection_import_t18
 0.789 1.000 0.397 native_similarity final_rank_score -19.5975 -0.830967 15 3 Pose
MK131
[H]O[C@H]1[C@H](O[H])[C@@H](n2cnc3c(N([H])C4CCCCC4)ncnc32)O[C@@H]1CO[N+](=O)O
 T14
native IFP available
 T14
selection_import_t14
 0.789 1.000 0.397 native_similarity final_rank_score -24.9893 -0.797844 17 9 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
 T20
native IFP available
 T20
selection_import_t20
 0.789 1.000 0.396 native_similarity final_rank_score -18.7046 -0.65101 12 4 Pose
MK153
[H]Oc1ccc(CCc2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T17
native IFP available
 T17
selection_import_t17
 0.789 1.000 0.396 native_similarity final_rank_score -21.7378 -0.795666 18 7 Pose
MK160
[H]Oc1ccc(CCc2noc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)n2)cc1O[H]
 T09
native IFP available
 T09
selection_import_t09
 0.788 1.000 0.394 native_similarity final_rank_score -26.8941 -0.960253 17 4 Pose
MK170
[H]n1cnc2c(N3CC[N+]([H])(Cc4c(-c5ccccc5)no[n+]4O)CC3)ncnc21
 T01
native IFP available
 T01
selection_import_t01
 0.788 1.000 0.393 native_similarity final_rank_score -26.7614 -0.999804 15 6 Pose
MK155
[H]Oc1ccc(CCc2nnc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)o2)cc1O[H]
 T14
native IFP available
 T14
selection_import_t14
 0.786 1.000 0.388 native_similarity final_rank_score -19.7428 -0.80505 12 6 Pose
MK170
[H]n1cnc2c(N3CCN(Cc4c(-c5ccccc5)no[n+]4O)CC3)ncnc21
 T14
native IFP available
 T14
selection_import_t14
 0.786 1.000 0.388 native_similarity final_rank_score -25.8618 -0.825961 12 5 Pose
MK153
[H]Oc1ccc(CCc2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T14
native IFP available
 T14
selection_import_t14
 0.786 1.000 0.387 native_similarity final_rank_score -20.9018 -0.854635 14 7 Pose
MK170
[H]n1cnc2c(N3CC[N+]([H])(Cc4c(-c5ccccc5)no[n+]4O)CC3)ncnc21
 T02
native IFP available
 T02
selection_import_t02
 0.785 1.000 0.386 native_similarity final_rank_score -24.9111 -0.919227 16 8 Pose
MK213
[H]Oc1ccc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T09
native IFP available
 T09
selection_import_t09
 0.785 1.000 0.386 native_similarity final_rank_score -26.4284 -0.941482 18 4 Pose
MK127
[H]O[C@H]1[C@H](O[H])[C@@H](n2cnc3c(N4CCCCC4)ncnc32)O[C@@H]1CO[N+](=O)O
 T14
native IFP available
 T14
selection_import_t14
 0.785 1.000 0.385 native_similarity final_rank_score -25.4773 -0.823814 15 11 Pose
MK131
[H]O[C@@H]1[C@H](O[H])[C@@H](n2cnc3c(N([H])C4CCCCC4)ncnc32)O[C@@H]1CO[N+](=O)O
 T18
native IFP available
 T18
selection_import_t18
 0.785 1.000 0.385 native_similarity final_rank_score -28.3633 -0.751008 11 6 Pose
MK159
[H]N(C(=O)CCO[N+](=O)O)c1ccc(Oc2ncnc3ncn([H])c23)cc1
 T04
native IFP available
 T04
selection_import_t04
 0.784 1.000 0.382 native_similarity final_rank_score -25.3545 -0.959315 10 6 Pose
MK136
[H]Oc1ccc(-c2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1
 T14
native IFP available
 T14
selection_import_t14
 0.783 1.000 0.379 native_similarity final_rank_score -17.4403 -0.785746 16 7 Pose
MK16
[H]Oc1ccc(/C=C/C(=O)N([H])C[C@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc1O[H]
 T20
native IFP available
 T20
selection_import_t20
 0.781 1.000 0.375 native_similarity final_rank_score -18.4183 -0.794204 14 6 Pose
MK178
[H]N([H])C(=S)c1ccc(OCCN2CCN(c3ncnc4c3ncn4[H])CC2)cc1
 T14
native IFP available
 T14
selection_import_t14
 0.780 1.000 0.371 native_similarity final_rank_score -23.8494 -0.9115 15 10 Pose
MK190
[H]OCc1ccc(Cl)c(C(=O)N([H])CC2(COc3ccc(-c4cc(=S)ss4)cc3)CCCCC2)c1
 T15
native IFP available
 T15
selection_import_t15
 0.780 1.000 0.371 native_similarity final_rank_score -14.874 -0.72292 18 3 Pose
MK170
[H]n1cnc2c(N3CCN(Cc4c(-c5ccccc5)no[n+]4O)CC3)ncnc21
 T03
native IFP available
 T03
selection_import_t03
 0.780 1.000 0.370 native_similarity final_rank_score -28.1372 -1.07113 15 5 Pose
MK179
[H]n1cnc2ncnc(N3CCN(CCOc4ccc(-c5cc(=S)ss5)cc4)CC3)c21
 T14
native IFP available
 T14
selection_import_t14
 0.779 1.000 0.368 native_similarity final_rank_score -17.8132 -0.831348 12 3 Pose
MK154
[H]Oc1ccc(CCc2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T14
native IFP available
 T14
selection_import_t14
 0.779 1.000 0.368 native_similarity final_rank_score -15.9508 -0.667031 12 7 Pose
MK179
[H]n1cnc2ncnc(N3CC[N+]([H])(CCOc4ccc(-c5cc(=S)ss5)cc4)CC3)c21
 T11
native IFP available
 T11
selection_import_t11
 0.778 1.000 0.367 native_similarity final_rank_score -19.7407 -0.819468 17 2 Pose
MK131
[H]O[C@H]1[C@H](O[H])[C@H](n2cnc3c(N([H])C4CCCCC4)ncnc32)O[C@H]1CO[N+](=O)O
 T11
native IFP available
 T11
selection_import_t11
 0.778 1.000 0.365 native_similarity final_rank_score -19.6079 -0.844874 15 8 Pose
MK179
[H]n1cnc2ncnc(N3CC[N+]([H])(CCOc4ccc(-c5cc(=S)ss5)cc4)CC3)c21
 T08
native IFP available
 T08
selection_import_t08
 0.776 1.000 0.359 native_similarity final_rank_score -31.0205 -1.14891 13 5 Pose
MK179
[H]n1cnc2ncnc(N3CC[N+]([H])(CCOc4ccc(-c5cc(=S)ss5)cc4)CC3)c21
 T09
native IFP available
 T09
selection_import_t09
 0.775 1.000 0.356 native_similarity final_rank_score -23.0605 -0.900181 17 5 Pose
MK153
[H]Oc1ccc(CCc2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T09
native IFP available
 T09
selection_import_t09
 0.775 1.000 0.356 native_similarity final_rank_score -25.9723 -1.02004 17 4 Pose
MK170
[H]n1cnc2c(N3CC[N+]([H])(Cc4c(-c5ccccc5)no[n+]4O)CC3)ncnc21
 T18
native IFP available
 T18
selection_import_t18
 0.774 1.000 0.353 native_similarity final_rank_score -23.7894 -0.775031 14 6 Pose
MK178
[H]N([H])C(=S)c1ccc(OCC[N+]2([H])CCN(c3ncnc4c3ncn4[H])CC2)cc1
 T18
native IFP available
 T18
selection_import_t18
 0.774 1.000 0.353 native_similarity final_rank_score -24.6464 -0.883222 14 5 Pose
MK168
[H]N([H])C(=S)c1ccc(OC(=O)c2ccc(C)c(-c3cn(C[C@]45C[C@H]6C[C@H](C[C@H](C6)C4)C5)nn3)c2)cc1
 T09
native IFP available
 T09
selection_import_t09
 0.771 1.000 0.347 native_similarity final_rank_score -22.6508 -0.737679 15 4 Pose
MK168
[H]N([H])C(=S)c1ccc(OC(=O)c2ccc(C)c(-c3cn(C[C@]45C[C@H]6C[C@H](C[C@H](C6)C4)C5)nn3)c2)cc1
 T17
native IFP available
 T17
selection_import_t17
 0.771 1.000 0.345 native_similarity final_rank_score -12.3752 -0.667853 18 4 Pose
MK179
[H]n1cnc2ncnc(N3CCN(CCOc4ccc(-c5cc(=S)ss5)cc4)CC3)c21
 T15
native IFP available
 T15
selection_import_t15
 0.771 1.000 0.345 native_similarity final_rank_score -21.3376 -0.838018 15 5 Pose
MK16
[H]Oc1ccc(/C=C/C(=O)N([H])C[C@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc1O[H]
 T15
native IFP available
 T15
selection_import_t15
 0.771 1.000 0.345 native_similarity final_rank_score -17.8845 -0.850471 15 8 Pose
MK156
[H]n1cnc2c(Oc3ccc(NS(=O)(=O)c4ccccc4)cc3)ncnc21
 T14
native IFP available
 T14
selection_import_t14
 0.769 1.000 0.340 native_similarity final_rank_score -23.3962 -0.911524 13 3 Pose
MK14
[H]N(c1ccc(N2CCN(Cc3c4c(c(C)c(C)c3OC)OC(C)(C)CC4)CC2)cc1)S(C)(=O)=O
 T17
native IFP available
 T17
selection_import_t17
 0.769 1.000 0.339 native_similarity final_rank_score -22.8232 -0.668499 19 8 Pose
MK213
[H]Oc1ccc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T02
native IFP available
 T02
selection_import_t02
 0.769 1.000 0.339 native_similarity final_rank_score -26.3343 -0.859805 12 3 Pose
MK153
[H]Oc1ccc(CCc2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T15
native IFP available
 T15
selection_import_t15
 0.768 1.000 0.337 native_similarity final_rank_score -20.7174 -0.817119 10 8 Pose
MK164
Cc1ccc(C(=O)OCc2no[n+](O)c2-c2ccccc2)cc1-c1cn(C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)nn1
 T09
native IFP available
 T09
selection_import_t09
 0.764 1.000 0.326 native_similarity final_rank_score -23.2854 -0.649378 16 4 Pose
MK160
[H]Oc1ccc(CCc2noc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)n2)cc1O[H]
 T15
native IFP available
 T15
selection_import_t15
 0.761 1.000 0.317 native_similarity final_rank_score -25.6057 -0.894118 12 10 Pose
MK172A
[H]N([H])C(=S)c1ccc(OCc2ccc(C)c(-c3cn(C[C@]45C[C@H]6C[C@H](C[C@H](C6)C4)C5)nn3)c2)cc1
 T09
native IFP available
 T09
selection_import_t09
 0.761 1.000 0.317 native_similarity final_rank_score -23.8966 -0.805564 14 6 Pose
MK156
[H]n1cnc2c(Oc3ccc(NS(=O)(=O)c4ccccc4)cc3)ncnc21
 T09
native IFP available
 T09
selection_import_t09
 0.756 1.000 0.303 native_similarity final_rank_score -19.793 -0.998736 14 2 Pose
MK17
[H]Oc1ccc(/C=C/C(=O)N([H])c2c3c(c(C)c(C)c2OC)OC(C)(C)CC3)cc1O[H]
 T15
native IFP available
 T15
selection_import_t15
 0.756 1.000 0.302 native_similarity final_rank_score -14.5932 -0.87121 14 4 Pose
MK181
O=C(OCc1no[n+](O)c1-c1ccccc1)c1ccc(Cl)c(-c2cn(C[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)nn2)c1
 T09
native IFP available
 T09
selection_import_t09
 0.754 1.000 0.297 native_similarity final_rank_score -26.1653 -0.713725 15 4 Pose
MK181
O=C(OCc1no[n+](O)c1-c1ccccc1)c1ccc(Cl)c(-c2cn(C[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)nn2)c1
 T17
native IFP available
 T17
selection_import_t17
 0.752 1.000 0.292 native_similarity final_rank_score -24.286 -0.615792 19 7 Pose
MK178
[H]N([H])C(=S)c1ccc(OCC[N+]2([H])CCN(c3ncnc4c3ncn4[H])CC2)cc1
 T16
native IFP available
 T16
selection_import_t16
 0.743 1.000 0.264 native_similarity final_rank_score -21.6461 -0.90019 15 5 Pose
MK172A
[H]N([H])C(=S)c1ccc(OCc2ccc(C)c(-c3cn(C[C@]45C[C@H]6C[C@H](C[C@H](C6)C4)C5)nn3)c2)cc1
 T14
native IFP available
 T14
selection_import_t14
 0.740 1.000 0.257 native_similarity final_rank_score -28.6065 -0.741369 16 6 Pose
MK155
[H]Oc1ccc(CCc2nnc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)o2)cc1O[H]
 T03
native IFP available
 T03
selection_import_t03
 0.739 1.000 0.253 native_similarity final_rank_score -26.5397 -0.905764 12 3 Pose