FAIRMol

Reverse docking explorer

Search one compound across many targets or scan the strongest compound-target pairs in the active database. The combined reverse-docking score uses a normalized docking-score estimator together with an interaction-fingerprint component.

DB Docking_panel_21Explorer results are being read from this database.
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16 compounds in matrix 48 best compound-target hits listed 16 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 T02T03T04T06T07T08T09T10T11T13T14T15T16T18T20T21
OHD_MAC_29
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc(O[H])c1O
0.962 0.851 7 0.86 0.76 0.88 0.77 0.78 0.96 0.95
OHD_MAC_2
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)ccc1O
0.958 0.850 8 0.80 0.84 0.79 0.90 0.83 0.81 0.86 0.96
OHD_MAC_28
[H]Oc1ccc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4ccc(F)c(Cl)c4)c3ncn2[H])cc1O[H]
0.951 0.951 1 0.95
OHD_MAC_28
[H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1O
0.945 0.848 7 0.86 0.83 0.90 0.80 0.82 0.78 0.94
OHD_MAC_22
[H]OCCCOc1cccc(N([H])c2ncnc3c(N([H])N([H])[H])ncnc23)c1
0.943 0.903 3 0.94 0.85 0.92
OHD_MAC_21
[H]OCCCOc1cccc(N([H])c2ncnc3c(N([H])/N=C/c4ccc(O)cc4)ncnc23)c1
0.920 0.889 3 0.88 0.87 0.92
OHD_MAC_26
[H]N(/N=C/c1cccc(Cl)c1)c1ncnc2c(N([H])c3cccc(OCCN4CCSCC4)c3)ncnc12
0.900 0.816 4 0.83 0.73 0.90 0.80
OHD_MAC_25
[H]N(c1cccc(OCC[N+]2([H])CCOCC2)c1)c1ncnc2c(N/N=C/c3ccccc3)ncnc12
0.897 0.870 2 0.84 0.90
OHD_MAC_23
[H]N(/N=C/c1cccc(Cl)c1)c1ncnc2c(N([H])c3cccc(OCC[N+]4([H])CCOCC4)c3)ncnc12
0.879 0.838 3 0.82 0.81 0.88
OHD_MAC_24
[H]N(/N=C/c1ccc(Cl)cc1)c1ncnc2c(N([H])c3cccc(OCC[N+]4([H])CCOCC4)c3)ncnc12
0.873 0.868 2 0.87 0.86
OHD_MAC_20
[H]OCCCOc1cccc(N([H])c2c3c(nc[n+]2[H])/c(=N/[N+]([H])=C/c2cc(OC)c(O[H])c(OC)c2)ncn3[H])c1
0.865 0.865 1 0.87
OHD_MAC_24
[H]N(c1cccc(OCCN2CCOCC2)c1)c1ncnc2c(N/N=C/c3ccc(Cl)cc3)ncnc12
0.848 0.848 1 0.85
OHD_MAC_23
[H]N(/N=C/c1cccc(Cl)c1)c1ncnc2c(N([H])c3cccc(OCCN4CCOCC4)c3)ncnc12
0.835 0.835 1 0.84
OHD_MAC_27
[H]N(c1ccc(F)c(Cl)c1)c1ncnc2c(N/N=C/c3ccc(OC)c(O)c3)ncnc12
0.809 0.806 3 0.81 0.80 0.81
OHD_MAC_25
[H]N(c1cccc(OCCN2CCOCC2)c1)c1ncnc2c(N/N=C/c3ccccc3)ncnc12
0.807 0.807 1 0.81
OHD_MAC_29
[H]Oc1cc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4ccc(F)c(Cl)c4)c3ncn2[H])cc(O[H])c1O[H]
0.804 0.804 1 0.80

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
OHD_MAC_29
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc(O[H])c1O
T20
native IFP available
T20
dockmulti_91311c650f2e_T20
0.962 1.000 0.891 native_similarity final_rank_score -12.9819 -0.619505 11 8 Pose
OHD_MAC_2
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)ccc1O
T21
native IFP available
T21
dockmulti_91311c650f2e_T21
0.958 1.000 0.881 native_similarity final_rank_score -16.345 -0.630705 16 14 Pose
OHD_MAC_28
[H]Oc1ccc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4ccc(F)c(Cl)c4)c3ncn2[H])cc1O[H]
T10
native IFP available
T10
dockmulti_91311c650f2e_T10
0.951 1.000 0.860 native_similarity final_rank_score -21.7623 -0.888962 18 9 Pose
OHD_MAC_29
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc(O[H])c1O
T21
native IFP available
T21
dockmulti_91311c650f2e_T21
0.949 1.000 0.854 native_similarity final_rank_score -24.7719 -0.858195 18 14 Pose
OHD_MAC_28
[H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1O
T21
native IFP available
T21
dockmulti_91311c650f2e_T21
0.945 1.000 0.842 native_similarity final_rank_score -21.8457 -0.896861 18 13 Pose
OHD_MAC_22
[H]OCCCOc1cccc(N([H])c2ncnc3c(N([H])N([H])[H])ncnc23)c1
T06
native IFP available
T06
dockmulti_91311c650f2e_T06
0.943 1.000 0.839 native_similarity final_rank_score -21.8293 -1.14475 19 8 Pose
OHD_MAC_21
[H]OCCCOc1cccc(N([H])c2ncnc3c(N([H])/N=C/c4ccc(O)cc4)ncnc23)c1
T21
native IFP available
T21
dockmulti_91311c650f2e_T21
0.920 1.000 0.771 native_similarity final_rank_score -20.5767 -0.803382 16 14 Pose
OHD_MAC_22
[H]OCCCOc1cccc(N([H])c2ncnc3c(N([H])N([H])[H])ncnc23)c1
T08
native IFP available
T08
dockmulti_91311c650f2e_T08
0.915 1.000 0.758 native_similarity final_rank_score -27.2863 -1.52566 19 12 Pose
OHD_MAC_2
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)ccc1O
T11
native IFP available
T11
dockmulti_91311c650f2e_T11
0.904 1.000 0.725 native_similarity final_rank_score -20.5428 -0.677978 14 7 Pose
OHD_MAC_28
[H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1O
T07
native IFP available
T07
dockmulti_91311c650f2e_T07
0.901 1.000 0.717 native_similarity final_rank_score -25.7491 -1.01922 16 9 Pose
OHD_MAC_26
[H]N(/N=C/c1cccc(Cl)c1)c1ncnc2c(N([H])c3cccc(OCCN4CCSCC4)c3)ncnc12
T13
native IFP available
T13
dockmulti_91311c650f2e_T13
0.900 1.000 0.715 native_similarity final_rank_score -21.5065 -0.679215 19 10 Pose
OHD_MAC_25
[H]N(c1cccc(OCC[N+]2([H])CCOCC2)c1)c1ncnc2c(N/N=C/c3ccccc3)ncnc12
T21
native IFP available
T21
dockmulti_91311c650f2e_T21
0.897 1.000 0.706 native_similarity final_rank_score -20.9518 -0.667659 17 15 Pose
OHD_MAC_21
[H]OCCCOc1cccc(N([H])c2ncnc3c(N([H])/N=C/c4ccc(O)cc4)ncnc23)c1
T13
native IFP available
T13
dockmulti_91311c650f2e_T13
0.880 1.000 0.658 native_similarity final_rank_score -20.0652 -0.824695 20 11 Pose
OHD_MAC_23
[H]N(/N=C/c1cccc(Cl)c1)c1ncnc2c(N([H])c3cccc(OCC[N+]4([H])CCOCC4)c3)ncnc12
T21
native IFP available
T21
dockmulti_91311c650f2e_T21
0.879 1.000 0.654 native_similarity final_rank_score -13.3664 -0.56479 16 9 Pose
OHD_MAC_29
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc(O[H])c1O
T11
native IFP available
T11
dockmulti_91311c650f2e_T11
0.877 1.000 0.648 native_similarity final_rank_score -15.2382 -0.692988 15 4 Pose
OHD_MAC_24
[H]N(/N=C/c1ccc(Cl)cc1)c1ncnc2c(N([H])c3cccc(OCC[N+]4([H])CCOCC4)c3)ncnc12
T08
native IFP available
T08
dockmulti_91311c650f2e_T08
0.873 1.000 0.638 native_similarity final_rank_score -19.6503 -0.828414 19 9 Pose
OHD_MAC_21
[H]OCCCOc1cccc(N([H])c2ncnc3c(N([H])/N=C/c4ccc(O)cc4)ncnc23)c1
T14
native IFP available
T14
dockmulti_91311c650f2e_T14
0.867 1.000 0.620 native_similarity final_rank_score -15.7571 -0.789359 16 9 Pose
OHD_MAC_20
[H]OCCCOc1cccc(N([H])c2c3c(nc[n+]2[H])/c(=N/[N+]([H])=C/c2cc(OC)c(O[H])c(OC)c2)ncn3[H])c1
T02
native IFP available
T02
dockmulti_91311c650f2e_T02
0.865 1.000 0.615 native_similarity final_rank_score -18.6172 -0.706055 19 5 Pose
OHD_MAC_24
[H]N(/N=C/c1ccc(Cl)cc1)c1ncnc2c(N([H])c3cccc(OCC[N+]4([H])CCOCC4)c3)ncnc12
T11
native IFP available
T11
dockmulti_91311c650f2e_T11
0.863 1.000 0.610 native_similarity final_rank_score -17.5913 -0.62484 12 4 Pose
OHD_MAC_2
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)ccc1O
T18
native IFP available
T18
dockmulti_91311c650f2e_T18
0.862 1.000 0.606 native_similarity final_rank_score -15.8512 -0.546023 17 6 Pose
OHD_MAC_28
[H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1O
T02
native IFP available
T02
dockmulti_91311c650f2e_T02
0.859 1.000 0.599 native_similarity final_rank_score -19.6452 -0.749109 19 7 Pose
OHD_MAC_29
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc(O[H])c1O
T02
native IFP available
T02
dockmulti_91311c650f2e_T02
0.859 1.000 0.599 native_similarity final_rank_score -23.5916 -0.837093 19 3 Pose
OHD_MAC_22
[H]OCCCOc1cccc(N([H])c2ncnc3c(N([H])N([H])[H])ncnc23)c1
T07
native IFP available
T07
dockmulti_91311c650f2e_T07
0.851 1.000 0.574 native_similarity final_rank_score -30.1572 -1.42734 19 8 Pose
OHD_MAC_24
[H]N(c1cccc(OCCN2CCOCC2)c1)c1ncnc2c(N/N=C/c3ccc(Cl)cc3)ncnc12
T02
native IFP available
T02
dockmulti_91311c650f2e_T02
0.848 1.000 0.567 native_similarity final_rank_score -17.5549 -0.664695 18 1 Pose
OHD_MAC_2
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)ccc1O
T08
native IFP available
T08
dockmulti_91311c650f2e_T08
0.845 1.000 0.556 native_similarity final_rank_score -29.028 -0.860623 21 6 Pose
OHD_MAC_25
[H]N(c1cccc(OCC[N+]2([H])CCOCC2)c1)c1ncnc2c(N/N=C/c3ccccc3)ncnc12
T16
native IFP available
T16
dockmulti_91311c650f2e_T16
0.843 1.000 0.550 native_similarity final_rank_score -16.9378 -0.517439 15 1 Pose
OHD_MAC_23
[H]N(/N=C/c1cccc(Cl)c1)c1ncnc2c(N([H])c3cccc(OCCN4CCOCC4)c3)ncnc12
T15
native IFP available
T15
dockmulti_91311c650f2e_T15
0.835 1.000 0.530 native_similarity final_rank_score -23.0566 -0.624924 18 4 Pose
OHD_MAC_28
[H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1O
T04
native IFP available
T04
dockmulti_91311c650f2e_T04
0.834 1.000 0.525 native_similarity final_rank_score -17.5083 -0.672721 11 4 Pose
OHD_MAC_26
[H]N(/N=C/c1cccc(Cl)c1)c1ncnc2c(N([H])c3cccc(OCCN4CCSCC4)c3)ncnc12
T02
native IFP available
T02
dockmulti_91311c650f2e_T02
0.830 1.000 0.515 native_similarity final_rank_score -18.6671 -0.64971 21 0 Pose
OHD_MAC_2
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)ccc1O
T13
native IFP available
T13
dockmulti_91311c650f2e_T13
0.830 1.000 0.514 native_similarity final_rank_score -23.0165 -0.704217 22 9 Pose
OHD_MAC_23
[H]N(/N=C/c1cccc(Cl)c1)c1ncnc2c(N([H])c3cccc(OCC[N+]4([H])CCOCC4)c3)ncnc12
T02
native IFP available
T02
dockmulti_91311c650f2e_T02
0.823 1.000 0.495 native_similarity final_rank_score -19.3219 -0.683686 19 3 Pose
OHD_MAC_28
[H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1O
T14
native IFP available
T14
dockmulti_91311c650f2e_T14
0.819 1.000 0.484 native_similarity final_rank_score -22.5111 -0.695213 16 6 Pose
OHD_MAC_23
[H]N(/N=C/c1cccc(Cl)c1)c1ncnc2c(N([H])c3cccc(OCC[N+]4([H])CCOCC4)c3)ncnc12
T03
native IFP available
T03
dockmulti_91311c650f2e_T03
0.813 1.000 0.465 native_similarity final_rank_score -11.3302 -0.492226 16 1 Pose
OHD_MAC_27
[H]N(c1ccc(F)c(Cl)c1)c1ncnc2c(N/N=C/c3ccc(OC)c(O)c3)ncnc12
T13
native IFP available
T13
dockmulti_91311c650f2e_T13
0.809 1.000 0.455 native_similarity final_rank_score -15.766 -0.698837 22 7 Pose
OHD_MAC_27
[H]N(c1ccc(F)c(Cl)c1)c1ncnc2c(N/N=C/c3ccc(OC)c(O)c3)ncnc12
T15
native IFP available
T15
dockmulti_91311c650f2e_T15
0.809 1.000 0.453 native_similarity final_rank_score -11.5456 -0.596923 15 2 Pose
OHD_MAC_2
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)ccc1O
T16
native IFP available
T16
dockmulti_91311c650f2e_T16
0.807 1.000 0.450 native_similarity final_rank_score -16.6057 -0.611665 18 7 Pose
OHD_MAC_25
[H]N(c1cccc(OCCN2CCOCC2)c1)c1ncnc2c(N/N=C/c3ccccc3)ncnc12
T08
native IFP available
T08
dockmulti_91311c650f2e_T08
0.807 1.000 0.450 native_similarity final_rank_score -29.3096 -0.990346 17 6 Pose
OHD_MAC_29
[H]Oc1cc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4ccc(F)c(Cl)c4)c3ncn2[H])cc(O[H])c1O[H]
T14
native IFP available
T14
dockmulti_91311c650f2e_T14
0.804 1.000 0.440 native_similarity final_rank_score -14.1596 -0.674754 13 8 Pose
OHD_MAC_2
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)ccc1O
T02
native IFP available
T02
dockmulti_91311c650f2e_T02
0.802 1.000 0.433 native_similarity final_rank_score -29.1964 -0.727344 17 5 Pose
OHD_MAC_27
[H]N(c1ccc(F)c(Cl)c1)c1ncnc2c(N/N=C/c3ccc(OC)c(O)c3)ncnc12
T14
native IFP available
T14
dockmulti_91311c650f2e_T14
0.799 1.000 0.425 native_similarity final_rank_score -16.1588 -0.598599 15 6 Pose
OHD_MAC_26
[H]N(/N=C/c1cccc(Cl)c1)c1ncnc2c(N([H])c3cccc(OCCN4CCSCC4)c3)ncnc12
T16
native IFP available
T16
dockmulti_91311c650f2e_T16
0.799 1.000 0.425 native_similarity final_rank_score -19.7623 -0.557739 15 4 Pose
OHD_MAC_28
[H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1O
T08
native IFP available
T08
dockmulti_91311c650f2e_T08
0.799 1.000 0.425 native_similarity final_rank_score -24.5961 -1.01065 15 6 Pose
OHD_MAC_2
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)ccc1O
T09
native IFP available
T09
dockmulti_91311c650f2e_T09
0.793 1.000 0.410 native_similarity final_rank_score -18.5783 -0.579324 13 4 Pose
OHD_MAC_29
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc(O[H])c1O
T16
native IFP available
T16
dockmulti_91311c650f2e_T16
0.779 1.000 0.368 native_similarity final_rank_score -15.3958 -0.685976 15 5 Pose
OHD_MAC_28
[H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1O
T15
native IFP available
T15
dockmulti_91311c650f2e_T15
0.777 1.000 0.362 native_similarity final_rank_score -18.1542 -0.795481 13 13 Pose
OHD_MAC_29
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc(O[H])c1O
T15
native IFP available
T15
dockmulti_91311c650f2e_T15
0.774 1.000 0.353 native_similarity final_rank_score -7.96208 -0.77539 14 12 Pose
OHD_MAC_29
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc(O[H])c1O
T09
native IFP available
T09
dockmulti_91311c650f2e_T09
0.758 1.000 0.310 native_similarity final_rank_score -19.4338 -0.682543 13 5 Pose
OHD_MAC_26
[H]N(/N=C/c1cccc(Cl)c1)c1ncnc2c(N([H])c3cccc(OCCN4CCSCC4)c3)ncnc12
T09
native IFP available
T09
dockmulti_91311c650f2e_T09
0.735 1.000 0.242 native_similarity final_rank_score -17.4612 -0.600381 12 2 Pose