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
Reset
18 compounds in matrix 88 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 T01T02T03T04T05T06T07T08T09T10T11T12T13T14T15T16T17T18T20T21T22
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
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
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
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
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
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
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]
 0.889 0.878 3 0.86 0.89 0.88
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]
 0.886 0.883 2 0.89 0.88
MK213
[H]Oc1ccc(CCn2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
 0.863 0.863 1 0.86
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]
 0.859 0.835 2 0.86 0.81
MK157
[H]Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(c1nc(CCc3ccc(OC)c(OC)c3)no1)O2
 0.852 0.852 1 0.85
MK158
COc1ccc(CCc2cc(COC[C@]3(C)CCc4c(C)c(OC)c(C)c(C)c4O3)on2)cc1OC
 0.812 0.812 1 0.81
MK159
[H]N(C(=O)CCO[N+](=O)O)c1ccc(Oc2ncnc3ncn([H])c23)cc1
 0.784 0.784 1 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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
MK155
[H]Oc1ccc(CCc2nnc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)o2)cc1O[H]
 T17
native IFP available
 T17
selection_import_t17
 0.736 1.000 0.246 native_similarity final_rank_score -23.5994 -0.850379 19 8 Pose
MK153
[H]Oc1ccc(CCc2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
 T16
native IFP available
 T16
selection_import_t16
 0.727 1.000 0.220 native_similarity final_rank_score -21.5499 -0.759397 14 5 Pose