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 fairmolExplorer results are being read from this database.
Compounds Docking experiments Protein structures
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21 compounds in matrix 160 best compound-target hits listed 21 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 T01T02T03T05T06T07T08T09T10T11T12T13T14T15T16T17T18T19T20T21T22
MK219
[H]Oc1ccc(CCCn2cc(C[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 0.962 0.860 8 0.81 0.86 0.91 0.87 0.74 0.79 0.96 0.93
MK212
[H]Oc1ccc(CCn2nncc2[C@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc1O[H]
 0.962 0.854 9 0.75 0.86 0.82 0.88 0.93 0.78 0.78 0.96 0.91
MK219
[H]Oc1ccc(CCCn2cc(C[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 0.951 0.858 10 0.83 0.83 0.89 0.87 0.86 0.95 0.86 0.79 0.82 0.87
MK210
[H]Oc1ccc(CCn2cc(CCC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 0.946 0.859 8 0.84 0.86 0.83 0.95 0.93 0.72 0.83 0.90
MK218
[H]Oc1ccc(CCn2cc(C[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 0.941 0.860 8 0.81 0.76 0.83 0.84 0.94 0.90 0.88 0.93
MK214
[H]Oc1cc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1
 0.940 0.840 9 0.94 0.85 0.80 0.79 0.91 0.84 0.77 0.76 0.90
MK213
[H]Oc1ccc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 0.940 0.841 14 0.92 0.77 0.74 0.80 0.80 0.83 0.79 0.94 0.86 0.92 0.89 0.80 0.80 0.92
MK213
[H]Oc1ccc(CCn2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 0.935 0.836 12 0.83 0.85 0.86 0.77 0.82 0.93 0.87 0.84 0.77 0.78 0.79 0.90
MK218
[H]Oc1ccc(CCn2cc(C[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 0.934 0.812 8 0.84 0.82 0.89 0.78 0.74 0.77 0.72 0.93
MK217
[H]Oc1ccc(CCc2nnc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)s2)cc1O[H]
 0.932 0.834 8 0.80 0.81 0.83 0.90 0.77 0.86 0.76 0.93
MK212
[H]Oc1ccc(CCn2nncc2[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc1O[H]
 0.931 0.856 5 0.86 0.86 0.83 0.79 0.93
MK21
[H]Oc1c(C)c(C)c2c(c1C[N+]1([H])CCN(Cc3ccc(NS(C)(=O)=O)cc3)CC1)CCC(C)(C)O2
 0.928 0.841 9 0.88 0.80 0.82 0.93 0.90 0.81 0.76 0.78 0.90
MK215
[H]Oc1cc(CCn2nncc2[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc(O[H])c1
 0.924 0.842 10 0.89 0.77 0.83 0.87 0.92 0.84 0.78 0.76 0.84 0.91
MK211
[H]Oc1ccc(CCc2cc(CCC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 0.922 0.850 12 0.83 0.83 0.83 0.81 0.83 0.85 0.92 0.88 0.83 0.87 0.82 0.90
MK211
[H]Oc1ccc(CCc2cc(CCC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 0.922 0.922 1 0.92
MK217
[H]Oc1ccc(CCc2nnc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)s2)cc1O[H]
 0.922 0.844 8 0.92 0.85 0.92 0.85 0.76 0.73 0.92 0.80
MK214
[H]Oc1cc(CCn2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1
 0.901 0.838 8 0.84 0.86 0.83 0.87 0.90 0.77 0.87 0.76
MK215
[H]Oc1cc(CCn2nncc2[C@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc(O[H])c1
 0.893 0.849 4 0.89 0.88 0.80 0.83
MK21
[H]Oc1c(C)c(C)c2c(c1CN1CCN(Cc3ccc(N([H])S(C)(=O)=O)cc3)CC1)CCC(C)(C)O2
 0.874 0.828 2 0.78 0.87
MK21
[H]Oc1c(C)c(C)c2c(c1C[N@+]1([H])CC[N@@+]([H])(Cc3ccc(N([H])S(C)(=O)=O)cc3)CC1)CCC(C)(C)O2
 0.848 0.833 2 0.85 0.82
MK210
[H]Oc1ccc(CCn2cc(CCC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 0.848 0.810 5 0.78 0.80 0.84 0.85 0.78

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
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
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
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
MK218
[H]Oc1ccc(CCn2cc(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
 0.941 1.000 0.832 native_similarity final_rank_score -28.8847 -1.01116 18 9 Pose
MK214
[H]Oc1cc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1
 T01
native IFP available
 T01
selection_import_t01
 0.940 1.000 0.829 native_similarity final_rank_score -22.2351 -0.865087 21 8 Pose
MK213
[H]Oc1ccc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T10
native IFP available
 T10
selection_import_t10
 0.940 1.000 0.827 native_similarity final_rank_score -26.2551 -1.01323 17 13 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
 0.935 1.000 0.814 native_similarity final_rank_score -27.2209 -0.993468 16 10 Pose
MK212
[H]Oc1ccc(CCn2nncc2[C@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc1O[H]
 T12
native IFP available
 T12
selection_import_t12
 0.935 1.000 0.814 native_similarity final_rank_score -27.277 -1.06365 16 11 Pose
MK218
[H]Oc1ccc(CCn2cc(C[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T21
native IFP available
 T21
selection_import_t21
 0.934 1.000 0.812 native_similarity final_rank_score -18.827 -0.859307 15 12 Pose
MK217
[H]Oc1ccc(CCc2nnc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)s2)cc1O[H]
 T21
native IFP available
 T21
selection_import_t21
 0.932 1.000 0.807 native_similarity final_rank_score -25.5206 -1.02101 18 12 Pose
MK212
[H]Oc1ccc(CCn2nncc2[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc1O[H]
 T22
native IFP available
 T22
selection_import_t22
 0.931 1.000 0.802 native_similarity final_rank_score -23.1964 -1.00568 23 11 Pose
MK21
[H]Oc1c(C)c(C)c2c(c1C[N+]1([H])CCN(Cc3ccc(NS(C)(=O)=O)cc3)CC1)CCC(C)(C)O2
 T12
native IFP available
 T12
selection_import_t12
 0.928 1.000 0.795 native_similarity final_rank_score -24.7912 -0.910439 17 13 Pose
MK219
[H]Oc1ccc(CCCn2cc(C[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T21
native IFP available
 T21
selection_import_t21
 0.926 1.000 0.790 native_similarity final_rank_score -26.2086 -0.939527 15 16 Pose
MK210
[H]Oc1ccc(CCn2cc(CCC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T12
native IFP available
 T12
selection_import_t12
 0.925 1.000 0.787 native_similarity final_rank_score -26.7187 -0.900912 18 12 Pose
MK218
[H]Oc1ccc(CCn2cc(C[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T22
native IFP available
 T22
selection_import_t22
 0.925 1.000 0.786 native_similarity final_rank_score -27.1386 -1.13103 24 13 Pose
MK215
[H]Oc1cc(CCn2nncc2[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc(O[H])c1
 T12
native IFP available
 T12
selection_import_t12
 0.924 1.000 0.784 native_similarity final_rank_score -26.5554 -1.04592 16 12 Pose
MK211
[H]Oc1ccc(CCc2cc(CCC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T10
native IFP available
 T10
selection_import_t10
 0.922 1.000 0.778 native_similarity final_rank_score -26.0064 -0.86353 21 11 Pose
MK217
[H]Oc1ccc(CCc2nnc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)s2)cc1O[H]
 T12
native IFP available
 T12
selection_import_t12
 0.922 1.000 0.777 native_similarity final_rank_score -29.3968 -1.11974 18 11 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
MK211
[H]Oc1ccc(CCc2cc(CCC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T12
native IFP available
 T12
selection_import_t12
 0.922 1.000 0.777 native_similarity final_rank_score -26.515 -0.939195 18 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
MK217
[H]Oc1ccc(CCc2nnc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)s2)cc1O[H]
 T01
native IFP available
 T01
selection_import_t01
 0.919 1.000 0.769 native_similarity final_rank_score -25.1453 -0.933689 21 11 Pose
MK213
[H]Oc1ccc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T01
native IFP available
 T01
selection_import_t01
 0.918 1.000 0.764 native_similarity final_rank_score -27.4791 -0.858552 19 7 Pose
MK217
[H]Oc1ccc(CCc2nnc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)s2)cc1O[H]
 T17
native IFP available
 T17
selection_import_t17
 0.916 1.000 0.761 native_similarity final_rank_score -24.1464 -0.845928 17 8 Pose
MK219
[H]Oc1ccc(CCCn2cc(C[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T12
native IFP available
 T12
selection_import_t12
 0.914 1.000 0.756 native_similarity final_rank_score -24.5452 -1.02523 18 10 Pose
MK214
[H]Oc1cc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1
 T10
native IFP available
 T10
selection_import_t10
 0.912 1.000 0.750 native_similarity final_rank_score -24.9333 -0.93725 16 9 Pose
MK215
[H]Oc1cc(CCn2nncc2[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc(O[H])c1
 T21
native IFP available
 T21
selection_import_t21
 0.909 1.000 0.741 native_similarity final_rank_score -23.0251 -0.841824 17 11 Pose
MK212
[H]Oc1ccc(CCn2nncc2[C@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc1O[H]
 T21
native IFP available
 T21
selection_import_t21
 0.909 1.000 0.741 native_similarity final_rank_score -22.083 -0.959178 17 11 Pose
MK21
[H]Oc1c(C)c(C)c2c(c1C[N+]1([H])CCN(Cc3ccc(NS(C)(=O)=O)cc3)CC1)CCC(C)(C)O2
 T20
native IFP available
 T20
selection_import_t20
 0.904 1.000 0.725 native_similarity final_rank_score -15.3157 -0.552763 10 8 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
 0.904 1.000 0.725 native_similarity final_rank_score -24.6013 -0.990465 19 12 Pose
MK214
[H]Oc1cc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1
 T21
native IFP available
 T21
selection_import_t21
 0.902 1.000 0.719 native_similarity final_rank_score -26.8846 -0.953192 17 11 Pose
MK218
[H]Oc1ccc(CCn2cc(C[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T12
native IFP available
 T12
selection_import_t12
 0.901 1.000 0.717 native_similarity final_rank_score -23.7953 -0.891707 18 8 Pose
MK214
[H]Oc1cc(CCn2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1
 T12
native IFP available
 T12
selection_import_t12
 0.901 1.000 0.717 native_similarity final_rank_score -22.3766 -0.906194 20 10 Pose
MK210
[H]Oc1ccc(CCn2cc(CCC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T21
native IFP available
 T21
selection_import_t21
 0.900 1.000 0.713 native_similarity final_rank_score -19.4611 -0.771278 18 11 Pose
MK211
[H]Oc1ccc(CCc2cc(CCC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T20
native IFP available
 T20
selection_import_t20
 0.898 1.000 0.710 native_similarity final_rank_score -17.3714 -0.62579 11 9 Pose
MK217
[H]Oc1ccc(CCc2nnc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)s2)cc1O[H]
 T08
native IFP available
 T08
selection_import_t08
 0.898 1.000 0.709 native_similarity final_rank_score -30.9473 -1.21355 16 7 Pose
MK21
[H]Oc1c(C)c(C)c2c(c1C[N+]1([H])CCN(Cc3ccc(NS(C)(=O)=O)cc3)CC1)CCC(C)(C)O2
 T13
native IFP available
 T13
selection_import_t13
 0.896 1.000 0.702 native_similarity final_rank_score -25.9908 -0.807497 20 6 Pose
MK215
[H]Oc1cc(CCn2nncc2[C@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc(O[H])c1
 T01
native IFP available
 T01
selection_import_t01
 0.893 1.000 0.693 native_similarity final_rank_score -20.0103 -0.894578 19 6 Pose
MK219
[H]Oc1ccc(CCCn2cc(C[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T03
native IFP available
 T03
selection_import_t03
 0.892 1.000 0.690 native_similarity final_rank_score -22.9516 -0.869732 18 3 Pose
MK215
[H]Oc1cc(CCn2nncc2[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc(O[H])c1
 T02
native IFP available
 T02
selection_import_t02
 0.890 1.000 0.684 native_similarity final_rank_score -25.6982 -0.919315 22 7 Pose
MK218
[H]Oc1ccc(CCn2cc(C[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T11
native IFP available
 T11
selection_import_t11
 0.889 1.000 0.683 native_similarity final_rank_score -21.5987 -0.798347 15 5 Pose
MK213
[H]Oc1ccc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T13
native IFP available
 T13
selection_import_t13
 0.888 1.000 0.681 native_similarity final_rank_score -30.5138 -1.13906 18 11 Pose
MK212
[H]Oc1ccc(CCn2nncc2[C@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc1O[H]
 T10
native IFP available
 T10
selection_import_t10
 0.884 1.000 0.669 native_similarity final_rank_score -21.4809 -0.927355 13 16 Pose
MK215
[H]Oc1cc(CCn2nncc2[C@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc(O[H])c1
 T11
native IFP available
 T11
selection_import_t11
 0.877 1.000 0.648 native_similarity final_rank_score -17.9044 -0.856627 17 6 Pose
MK211
[H]Oc1ccc(CCc2cc(CCC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T11
native IFP available
 T11
selection_import_t11
 0.876 1.000 0.645 native_similarity final_rank_score -20.2105 -0.752336 14 6 Pose
MK21
[H]Oc1c(C)c(C)c2c(c1C[N+]1([H])CCN(Cc3ccc(NS(C)(=O)=O)cc3)CC1)CCC(C)(C)O2
 T01
native IFP available
 T01
selection_import_t01
 0.876 1.000 0.644 native_similarity final_rank_score -25.8906 -0.85308 19 4 Pose
MK218
[H]Oc1ccc(CCn2cc(C[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T13
native IFP available
 T13
selection_import_t13
 0.875 1.000 0.644 native_similarity final_rank_score -24.7522 -0.93039 15 7 Pose
MK21
[H]Oc1c(C)c(C)c2c(c1CN1CCN(Cc3ccc(N([H])S(C)(=O)=O)cc3)CC1)CCC(C)(C)O2
 T17
native IFP available
 T17
selection_import_t17
 0.874 1.000 0.639 native_similarity final_rank_score -22.4969 -0.725319 19 9 Pose
MK219
[H]Oc1ccc(CCCn2cc(C[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T13
native IFP available
 T13
selection_import_t13
 0.873 1.000 0.638 native_similarity final_rank_score -21.9628 -0.919734 18 10 Pose
MK213
[H]Oc1ccc(CCn2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T13
native IFP available
 T13
selection_import_t13
 0.870 1.000 0.630 native_similarity final_rank_score -30.2339 -1.10423 20 10 Pose
MK211
[H]Oc1ccc(CCc2cc(CCC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T17
native IFP available
 T17
selection_import_t17
 0.870 1.000 0.628 native_similarity final_rank_score -23.8503 -0.891979 21 8 Pose
MK219
[H]Oc1ccc(CCCn2cc(C[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T22
native IFP available
 T22
selection_import_t22
 0.869 1.000 0.625 native_similarity final_rank_score -21.8269 -0.970374 23 13 Pose
MK214
[H]Oc1cc(CCn2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1
 T11
native IFP available
 T11
selection_import_t11
 0.867 1.000 0.620 native_similarity final_rank_score -24.0477 -0.904519 20 6 Pose
MK219
[H]Oc1ccc(CCCn2cc(C[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T07
native IFP available
 T07
selection_import_t07
 0.866 1.000 0.618 native_similarity final_rank_score -31.6043 -1.27139 19 10 Pose
MK214
[H]Oc1cc(CCn2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1
 T17
native IFP available
 T17
selection_import_t17
 0.865 1.000 0.615 native_similarity final_rank_score -21.1377 -0.7676 15 6 Pose
MK215
[H]Oc1cc(CCn2nncc2[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc(O[H])c1
 T10
native IFP available
 T10
selection_import_t10
 0.865 1.000 0.615 native_similarity final_rank_score -19.8913 -0.948161 13 14 Pose
MK219
[H]Oc1ccc(CCCn2cc(C[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T09
native IFP available
 T09
selection_import_t09
 0.865 1.000 0.614 native_similarity final_rank_score -20.296 -0.840741 18 7 Pose
MK210
[H]Oc1ccc(CCn2cc(CCC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T02
native IFP available
 T02
selection_import_t02
 0.865 1.000 0.613 native_similarity final_rank_score -22.1443 -0.795495 17 7 Pose
MK212
[H]Oc1ccc(CCn2nncc2[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc1O[H]
 T01
native IFP available
 T01
selection_import_t01
 0.864 1.000 0.612 native_similarity final_rank_score -23.6338 -0.891386 18 4 Pose
MK212
[H]Oc1ccc(CCn2nncc2[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc1O[H]
 T02
native IFP available
 T02
selection_import_t02
 0.864 1.000 0.612 native_similarity final_rank_score -25.5199 -0.917016 18 4 Pose
MK219
[H]Oc1ccc(CCCn2cc(C[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T11
native IFP available
 T11
selection_import_t11
 0.863 1.000 0.609 native_similarity final_rank_score -22.5817 -0.793892 14 3 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
MK214
[H]Oc1cc(CCn2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1
 T07
native IFP available
 T07
selection_import_t07
 0.861 1.000 0.604 native_similarity final_rank_score -38.5187 -1.38981 19 6 Pose
MK212
[H]Oc1ccc(CCn2nncc2[C@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc1O[H]
 T08
native IFP available
 T08
selection_import_t08
 0.861 1.000 0.604 native_similarity final_rank_score -31.9296 -1.10857 19 5 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
MK217
[H]Oc1ccc(CCc2nnc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)s2)cc1O[H]
 T11
native IFP available
 T11
selection_import_t11
 0.859 1.000 0.597 native_similarity final_rank_score -25.7152 -0.951662 12 6 Pose
MK219
[H]Oc1ccc(CCCn2cc(C[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T08
native IFP available
 T08
selection_import_t08
 0.858 1.000 0.596 native_similarity final_rank_score -23.2914 -1.01026 17 7 Pose
MK214
[H]Oc1cc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1
 T03
native IFP available
 T03
selection_import_t03
 0.852 1.000 0.578 native_similarity final_rank_score -28.1626 -1.03815 19 5 Pose
MK217
[H]Oc1ccc(CCc2nnc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)s2)cc1O[H]
 T03
native IFP available
 T03
selection_import_t03
 0.852 1.000 0.578 native_similarity final_rank_score -28.665 -1.02891 19 4 Pose
MK217
[H]Oc1ccc(CCc2nnc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)s2)cc1O[H]
 T13
native IFP available
 T13
selection_import_t13
 0.851 1.000 0.574 native_similarity final_rank_score -27.321 -1.00251 17 7 Pose
MK213
[H]Oc1ccc(CCn2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T07
native IFP available
 T07
selection_import_t07
 0.849 1.000 0.570 native_similarity final_rank_score -30.931 -1.24727 18 5 Pose
MK21
[H]Oc1c(C)c(C)c2c(c1C[N@+]1([H])CC[N@@+]([H])(Cc3ccc(N([H])S(C)(=O)=O)cc3)CC1)CCC(C)(C)O2
 T02
native IFP available
 T02
selection_import_t02
 0.848 1.000 0.565 native_similarity final_rank_score -23.5528 -0.746738 20 2 Pose
MK210
[H]Oc1ccc(CCn2cc(CCC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T11
native IFP available
 T11
selection_import_t11
 0.848 1.000 0.565 native_similarity final_rank_score -20.7925 -0.748171 17 5 Pose
MK211
[H]Oc1ccc(CCc2cc(CCC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T09
native IFP available
 T09
selection_import_t09
 0.848 1.000 0.564 native_similarity final_rank_score -22.7292 -0.794452 18 5 Pose
MK210
[H]Oc1ccc(CCn2cc(CCC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T01
native IFP available
 T01
selection_import_t01
 0.844 1.000 0.555 native_similarity final_rank_score -21.1675 -0.787785 19 4 Pose
MK215
[H]Oc1cc(CCn2nncc2[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc(O[H])c1
 T13
native IFP available
 T13
selection_import_t13
 0.844 1.000 0.554 native_similarity final_rank_score -26.4577 -1.04357 19 9 Pose
MK214
[H]Oc1cc(CCn2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1
 T02
native IFP available
 T02
selection_import_t02
 0.843 1.000 0.552 native_similarity final_rank_score -21.6678 -0.870388 18 2 Pose
MK218
[H]Oc1ccc(CCn2cc(C[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T05
native IFP available
 T05
selection_import_t05
 0.843 1.000 0.552 native_similarity final_rank_score -25.0763 -0.909145 13 5 Pose
MK213
[H]Oc1ccc(CCn2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T14
native IFP available
 T14
selection_import_t14
 0.842 1.000 0.549 native_similarity final_rank_score -22.0764 -0.795591 13 7 Pose
MK218
[H]Oc1ccc(CCn2cc(C[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 -28.4151 -0.996002 17 5 Pose
MK215
[H]Oc1cc(CCn2nncc2[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc(O[H])c1
 T20
native IFP available
 T20
selection_import_t20
 0.840 1.000 0.542 native_similarity final_rank_score -15.8541 -0.65051 9 4 Pose
MK214
[H]Oc1cc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1
 T13
native IFP available
 T13
selection_import_t13
 0.839 1.000 0.540 native_similarity final_rank_score -25.7758 -0.940866 19 8 Pose
MK210
[H]Oc1ccc(CCn2cc(CCC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T07
native IFP available
 T07
selection_import_t07
 0.838 1.000 0.538 native_similarity final_rank_score -25.815 -0.935497 14 8 Pose
MK210
[H]Oc1ccc(CCn2cc(CCC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T20
native IFP available
 T20
selection_import_t20
 0.835 1.000 0.529 native_similarity final_rank_score -14.3237 -0.611091 14 5 Pose
MK219
[H]Oc1ccc(CCCn2cc(C[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T02
native IFP available
 T02
selection_import_t02
 0.834 1.000 0.526 native_similarity final_rank_score -23.8784 -0.909592 20 2 Pose
MK215
[H]Oc1cc(CCn2nncc2[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc(O[H])c1
 T05
native IFP available
 T05
selection_import_t05
 0.834 1.000 0.525 native_similarity final_rank_score -23.0078 -0.975337 15 5 Pose
MK211
[H]Oc1ccc(CCc2cc(CCC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T03
native IFP available
 T03
selection_import_t03
 0.834 1.000 0.525 native_similarity final_rank_score -21.2829 -0.855996 16 7 Pose
MK211
[H]Oc1ccc(CCc2cc(CCC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T07
native IFP available
 T07
selection_import_t07
 0.834 1.000 0.525 native_similarity final_rank_score -27.9485 -0.969686 18 9 Pose
MK217
[H]Oc1ccc(CCc2nnc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)s2)cc1O[H]
 T07
native IFP available
 T07
selection_import_t07
 0.834 1.000 0.525 native_similarity final_rank_score -36.348 -1.34281 18 7 Pose
MK214
[H]Oc1cc(CCn2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1
 T08
native IFP available
 T08
selection_import_t08
 0.834 1.000 0.525 native_similarity final_rank_score -31.5346 -1.22398 18 8 Pose
MK211
[H]Oc1ccc(CCc2cc(CCC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T01
native IFP available
 T01
selection_import_t01
 0.834 1.000 0.524 native_similarity final_rank_score -26.5781 -0.779283 18 4 Pose
MK219
[H]Oc1ccc(CCCn2cc(C[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T01
native IFP available
 T01
selection_import_t01
 0.834 1.000 0.524 native_similarity final_rank_score -22.7415 -0.847963 18 4 Pose
MK210
[H]Oc1ccc(CCn2cc(CCC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T09
native IFP available
 T09
selection_import_t09
 0.833 1.000 0.524 native_similarity final_rank_score -24.9661 -0.85087 18 9 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
 0.832 1.000 0.520 native_similarity final_rank_score -31.7677 -1.16463 13 11 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
 0.832 1.000 0.519 native_similarity final_rank_score -23.9953 -0.870106 17 5 Pose
MK212
[H]Oc1ccc(CCn2nncc2[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc1O[H]
 T07
native IFP available
 T07
selection_import_t07
 0.831 1.000 0.518 native_similarity final_rank_score -24.3478 -1.0565 16 4 Pose
MK218
[H]Oc1ccc(CCn2cc(C[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T07
native IFP available
 T07
selection_import_t07
 0.831 1.000 0.518 native_similarity final_rank_score -28.4462 -1.07634 16 9 Pose
MK211
[H]Oc1ccc(CCc2cc(CCC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T13
native IFP available
 T13
selection_import_t13
 0.831 1.000 0.517 native_similarity final_rank_score -29.0361 -0.908111 17 6 Pose
MK211
[H]Oc1ccc(CCc2cc(CCC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T02
native IFP available
 T02
selection_import_t02
 0.830 1.000 0.514 native_similarity final_rank_score -27.4888 -0.881859 19 7 Pose
MK215
[H]Oc1cc(CCn2nncc2[C@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc(O[H])c1
 T22
native IFP available
 T22
selection_import_t22
 0.829 1.000 0.512 native_similarity final_rank_score -28.1541 -1.03812 17 16 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
 0.821 1.000 0.490 native_similarity final_rank_score -24.0478 -0.876999 20 4 Pose
MK218
[H]Oc1ccc(CCn2cc(C[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T06
native IFP available
 T06
selection_import_t06
 0.820 1.000 0.486 native_similarity final_rank_score -19.682 -0.767138 18 6 Pose
MK211
[H]Oc1ccc(CCc2cc(CCC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T18
native IFP available
 T18
selection_import_t18
 0.820 1.000 0.485 native_similarity final_rank_score -17.2385 -0.643978 17 5 Pose
MK219
[H]Oc1ccc(CCCn2cc(C[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T16
native IFP available
 T16
selection_import_t16
 0.820 1.000 0.485 native_similarity final_rank_score -18.3424 -0.719662 15 7 Pose
MK212
[H]Oc1ccc(CCn2nncc2[C@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc1O[H]
 T09
native IFP available
 T09
selection_import_t09
 0.819 1.000 0.483 native_similarity final_rank_score -22.6572 -0.90845 17 5 Pose
MK21
[H]Oc1c(C)c(C)c2c(c1C[N@+]1([H])CC[N@@+]([H])(Cc3ccc(N([H])S(C)(=O)=O)cc3)CC1)CCC(C)(C)O2
 T14
native IFP available
 T14
selection_import_t14
 0.818 1.000 0.480 native_similarity final_rank_score -25.2273 -0.765126 14 6 Pose
MK21
[H]Oc1c(C)c(C)c2c(c1C[N+]1([H])CCN(Cc3ccc(NS(C)(=O)=O)cc3)CC1)CCC(C)(C)O2
 T11
native IFP available
 T11
selection_import_t11
 0.816 1.000 0.475 native_similarity final_rank_score -25.8713 -0.732684 20 2 Pose
MK219
[H]Oc1ccc(CCCn2cc(C[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 -20.4397 -0.775134 20 3 Pose
MK21
[H]Oc1c(C)c(C)c2c(c1C[N+]1([H])CCN(Cc3ccc(NS(C)(=O)=O)cc3)CC1)CCC(C)(C)O2
 T15
native IFP available
 T15
selection_import_t15
 0.813 1.000 0.466 native_similarity final_rank_score -21.3722 -0.690767 14 3 Pose
MK217
[H]Oc1ccc(CCc2nnc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)s2)cc1O[H]
 T06
native IFP available
 T06
selection_import_t06
 0.811 1.000 0.461 native_similarity final_rank_score -19.2443 -0.81043 18 4 Pose
MK218
[H]Oc1ccc(CCn2cc(C[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T02
native IFP available
 T02
selection_import_t02
 0.809 1.000 0.454 native_similarity final_rank_score -20.6112 -0.892143 19 3 Pose
MK211
[H]Oc1ccc(CCc2cc(CCC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T06
native IFP available
 T06
selection_import_t06
 0.807 1.000 0.449 native_similarity final_rank_score -19.1442 -0.71887 18 4 Pose
MK21
[H]Oc1c(C)c(C)c2c(c1C[N+]1([H])CCN(Cc3ccc(NS(C)(=O)=O)cc3)CC1)CCC(C)(C)O2
 T03
native IFP available
 T03
selection_import_t03
 0.805 1.000 0.443 native_similarity final_rank_score -24.7584 -0.790782 14 3 Pose
MK217
[H]Oc1ccc(CCc2nnc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)s2)cc1O[H]
 T18
native IFP available
 T18
selection_import_t18
 0.804 1.000 0.441 native_similarity final_rank_score -21.259 -0.774378 16 5 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
MK210
[H]Oc1ccc(CCn2cc(CCC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T06
native IFP available
 T06
selection_import_t06
 0.804 1.000 0.440 native_similarity final_rank_score -18.2943 -0.717884 19 3 Pose
MK217
[H]Oc1ccc(CCc2nnc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)s2)cc1O[H]
 T02
native IFP available
 T02
selection_import_t02
 0.802 1.000 0.433 native_similarity final_rank_score -25.3471 -0.854583 17 2 Pose
MK213
[H]Oc1ccc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T14
native IFP available
 T14
selection_import_t14
 0.800 1.000 0.429 native_similarity final_rank_score -19.1475 -0.776336 13 5 Pose
MK213
[H]Oc1ccc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T05
native IFP available
 T05
selection_import_t05
 0.800 1.000 0.428 native_similarity final_rank_score -27.2137 -1.05865 11 11 Pose
MK215
[H]Oc1cc(CCn2nncc2[C@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc(O[H])c1
 T15
native IFP available
 T15
selection_import_t15
 0.797 1.000 0.419 native_similarity final_rank_score -18.7773 -0.782884 13 7 Pose
MK214
[H]Oc1cc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1
 T06
native IFP available
 T06
selection_import_t06
 0.795 1.000 0.415 native_similarity final_rank_score -18.4186 -0.788125 19 5 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
MK219
[H]Oc1ccc(CCCn2cc(C[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T14
native IFP available
 T14
selection_import_t14
 0.791 1.000 0.404 native_similarity final_rank_score -22.7305 -0.902686 19 9 Pose
MK212
[H]Oc1ccc(CCn2nncc2[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc1O[H]
 T18
native IFP available
 T18
selection_import_t18
 0.789 1.000 0.397 native_similarity final_rank_score -22.4987 -0.896443 15 5 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
 0.789 1.000 0.397 native_similarity final_rank_score -16.1709 -0.701211 15 2 Pose
MK214
[H]Oc1cc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1
 T09
native IFP available
 T09
selection_import_t09
 0.788 1.000 0.394 native_similarity final_rank_score -25.193 -0.915396 17 3 Pose
MK219
[H]Oc1ccc(CCCn2cc(C[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T18
native IFP available
 T18
selection_import_t18
 0.786 1.000 0.388 native_similarity final_rank_score -17.9163 -0.671287 16 7 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
MK215
[H]Oc1cc(CCn2nncc2[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc(O[H])c1
 T14
native IFP available
 T14
selection_import_t14
 0.785 1.000 0.385 native_similarity final_rank_score -27.3937 -1.08458 15 10 Pose
MK218
[H]Oc1ccc(CCn2cc(C[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T14
native IFP available
 T14
selection_import_t14
 0.785 1.000 0.385 native_similarity final_rank_score -17.5204 -0.83684 15 10 Pose
MK213
[H]Oc1ccc(CCn2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T17
native IFP available
 T17
selection_import_t17
 0.784 1.000 0.382 native_similarity final_rank_score -22.0335 -0.809948 20 6 Pose
MK210
[H]Oc1ccc(CCn2cc(CCC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T14
native IFP available
 T14
selection_import_t14
 0.783 1.000 0.380 native_similarity final_rank_score -19.9589 -0.725884 13 9 Pose
MK212
[H]Oc1ccc(CCn2nncc2[C@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc1O[H]
 T14
native IFP available
 T14
selection_import_t14
 0.783 1.000 0.380 native_similarity final_rank_score -22.1717 -0.793065 13 7 Pose
MK212
[H]Oc1ccc(CCn2nncc2[C@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc1O[H]
 T17
native IFP available
 T17
selection_import_t17
 0.782 1.000 0.378 native_similarity final_rank_score -17.4654 -0.750638 14 4 Pose
MK21
[H]Oc1c(C)c(C)c2c(c1CN1CCN(Cc3ccc(N([H])S(C)(=O)=O)cc3)CC1)CCC(C)(C)O2
 T09
native IFP available
 T09
selection_import_t09
 0.782 1.000 0.376 native_similarity final_rank_score -26.4435 -0.829249 16 5 Pose
MK210
[H]Oc1ccc(CCn2cc(CCC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T03
native IFP available
 T03
selection_import_t03
 0.777 1.000 0.364 native_similarity final_rank_score -22.7969 -0.91548 16 6 Pose
MK21
[H]Oc1c(C)c(C)c2c(c1C[N+]1([H])CCN(Cc3ccc(NS(C)(=O)=O)cc3)CC1)CCC(C)(C)O2
 T18
native IFP available
 T18
selection_import_t18
 0.777 1.000 0.362 native_similarity final_rank_score -19.7342 -0.6785 13 5 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
 0.775 1.000 0.356 native_similarity final_rank_score -26.2628 -0.939642 17 3 Pose
MK217
[H]Oc1ccc(CCc2nnc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)s2)cc1O[H]
 T09
native IFP available
 T09
selection_import_t09
 0.775 1.000 0.356 native_similarity final_rank_score -29.1429 -1.07479 17 4 Pose
MK214
[H]Oc1cc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1
 T14
native IFP available
 T14
selection_import_t14
 0.774 1.000 0.353 native_similarity final_rank_score -23.3756 -0.82747 13 9 Pose
MK214
[H]Oc1cc(CCn2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1
 T15
native IFP available
 T15
selection_import_t15
 0.774 1.000 0.353 native_similarity final_rank_score -18.3294 -0.794253 14 8 Pose
MK218
[H]Oc1ccc(CCn2cc(C[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T18
native IFP available
 T18
selection_import_t18
 0.774 1.000 0.353 native_similarity final_rank_score -17.6481 -0.77267 14 3 Pose
MK213
[H]Oc1ccc(CCn2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T15
native IFP available
 T15
selection_import_t15
 0.772 1.000 0.348 native_similarity final_rank_score -24.6948 -0.921618 9 7 Pose
MK215
[H]Oc1cc(CCn2nncc2[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc(O[H])c1
 T03
native IFP available
 T03
selection_import_t03
 0.771 1.000 0.345 native_similarity final_rank_score -22.6233 -0.926625 13 4 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
MK217
[H]Oc1ccc(CCc2nnc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)s2)cc1O[H]
 T14
native IFP available
 T14
selection_import_t14
 0.765 1.000 0.327 native_similarity final_rank_score -20.0163 -0.863187 14 8 Pose
MK217
[H]Oc1ccc(CCc2nnc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)s2)cc1O[H]
 T15
native IFP available
 T15
selection_import_t15
 0.761 1.000 0.317 native_similarity final_rank_score -22.0884 -0.888962 12 10 Pose
MK218
[H]Oc1ccc(CCn2cc(C[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T03
native IFP available
 T03
selection_import_t03
 0.759 1.000 0.310 native_similarity final_rank_score -29.1342 -0.971001 15 5 Pose
MK215
[H]Oc1cc(CCn2nncc2[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc(O[H])c1
 T19
native IFP available
 T19
selection_import_t19
 0.758 1.000 0.309 native_similarity final_rank_score -28.622 -1.0526 13 12 Pose
MK214
[H]Oc1cc(CCn2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1
 T18
native IFP available
 T18
selection_import_t18
 0.758 1.000 0.309 native_similarity final_rank_score -20.1889 -0.733449 13 6 Pose
MK21
[H]Oc1c(C)c(C)c2c(c1C[N+]1([H])CCN(Cc3ccc(NS(C)(=O)=O)cc3)CC1)CCC(C)(C)O2
 T16
native IFP available
 T16
selection_import_t16
 0.756 1.000 0.302 native_similarity final_rank_score -25.3532 -0.782028 17 5 Pose
MK214
[H]Oc1cc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1
 T19
native IFP available
 T19
selection_import_t19
 0.755 1.000 0.301 native_similarity final_rank_score -30.3951 -1.09624 15 10 Pose
MK212
[H]Oc1ccc(CCn2nncc2[C@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc1O[H]
 T03
native IFP available
 T03
selection_import_t03
 0.749 1.000 0.282 native_similarity final_rank_score -25.3934 -0.981845 11 5 Pose
MK219
[H]Oc1ccc(CCCn2cc(C[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T15
native IFP available
 T15
selection_import_t15
 0.738 1.000 0.253 native_similarity final_rank_score -19.7213 -0.760916 14 10 Pose
MK213
[H]Oc1ccc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T03
native IFP available
 T03
selection_import_t03
 0.737 1.000 0.248 native_similarity final_rank_score -25.9969 -0.968338 13 6 Pose
MK218
[H]Oc1ccc(CCn2cc(C[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T17
native IFP available
 T17
selection_import_t17
 0.736 1.000 0.246 native_similarity final_rank_score -16.7004 -0.752019 19 7 Pose
MK217
[H]Oc1ccc(CCc2nnc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)s2)cc1O[H]
 T16
native IFP available
 T16
selection_import_t16
 0.727 1.000 0.220 native_similarity final_rank_score -20.814 -0.826607 14 7 Pose
MK210
[H]Oc1ccc(CCn2cc(CCC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T17
native IFP available
 T17
selection_import_t17
 0.722 1.000 0.205 native_similarity final_rank_score -19.8354 -0.730767 18 6 Pose
MK218
[H]Oc1ccc(CCn2cc(C[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 T19
native IFP available
 T19
selection_import_t19
 0.717 1.000 0.190 native_similarity final_rank_score -23.5396 -1.01685 22 9 Pose