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.
Compounds Docking experiments Protein structures
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10 compounds in matrix 30 best compound-target hits listed 10 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 T02T03T07T08T09T14T15T16T18T20
OHD_TB2020_44
[H]N(Cc1cccc2ccccc12)C(=O)c1nn(CC[N+]([H])([H])[H])c2c1C[N@@+]([H])(Cc1ccc(OC)c3ccccc13)C2
 0.922 0.844 5 0.85 0.84 0.79 0.81 0.92
OHD_TB2020_45
[H]OCCn1nc(C(=O)N([H])Cc2cccc3ccccc23)c2c1C[N@@+]([H])(Cc1ccc(OC)c3ccccc13)C2
 0.917 0.852 6 0.85 0.84 0.84 0.82 0.83 0.92
OHD_TB2020_48
[H]OC1(CN(C)CCCN2CN(c3ccccc3)[C@]3(CC[N@@+]([H])(CC[C@@H]4CC[C@H]5C[C@@H]4C5(C)C)CC3)C2=O)CCN(C(N([H])[H])=[N+]([H])[H])CC1
 0.894 0.862 5 0.89 0.88 0.86 0.84 0.83
OHD_TB2020_4
[H]n1cc(-c2cc3ccccc3nc2OC)nc1[C@H]1CC[N@@+]([H])(C[C@@H]2CCOC2)CCN1C(=O)Cn1c(C(F)(F)F)nc2ccc(OC)cc21
 0.876 0.837 3 0.88 0.82 0.82
OHD_TB2020_48
[H]OC1(C[N@@+]([H])(C)CCCN2CN(c3ccccc3)[C@]3(CC[N@+]([H])(CC[C@@H]4CC[C@H]5C[C@@H]4C5(C)C)CC3)C2=O)CCN(C(N([H])[H])=[N+]([H])[H])CC1
 0.876 0.847 2 0.88 0.82
OHD_TB2020_44
[H]N(Cc1cccc2ccccc12)C(=O)c1nn(CC[N+]([H])([H])[H])c2c1CN(Cc1ccc(OC)c3ccccc13)C2
 0.869 0.824 4 0.83 0.78 0.87 0.82
OHD_TB2020_4
[H]n1cc(-c2cc3ccccc3nc2OC)nc1[C@@H]1CC[N@+]([H])(C[C@H]2CCOC2)CCN1C(=O)Cn1c(C(F)(F)F)nc2ccc(OC)cc21
 0.844 0.844 1 0.84
OHD_TB2020_45
[H]OCCn1nc(C(=O)N([H])Cc2cccc3ccccc23)c2c1CN(Cc1ccc(OC)c3ccccc13)C2
 0.841 0.841 1 0.84
OHD_TB2020_4
[H]n1c(-c2cc3ccccc3nc2OC)cnc1[C@@H]1CC[N@+]([H])(C[C@@H]2CCOC2)CCN1C(=O)Cn1c(C(F)(F)F)nc2ccc(OC)cc21
 0.824 0.824 1 0.82
OHD_TB2020_49
[H][N+]1(C)CCN(CCCN2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(CCCN2CC[N+]([H])(C)CC2)C6=O)CC1
 0.807 0.797 2 0.79 0.81

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_TB2020_44
[H]N(Cc1cccc2ccccc12)C(=O)c1nn(CC[N+]([H])([H])[H])c2c1C[N@@+]([H])(Cc1ccc(OC)c3ccccc13)C2
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.922 1.000 0.778 native_similarity final_rank_score -17.0404 -0.563627 12 6 Pose
OHD_TB2020_45
[H]OCCn1nc(C(=O)N([H])Cc2cccc3ccccc23)c2c1C[N@@+]([H])(Cc1ccc(OC)c3ccccc13)C2
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.917 1.000 0.763 native_similarity final_rank_score -14.1942 -0.49034 13 5 Pose
OHD_TB2020_48
[H]OC1(CN(C)CCCN2CN(c3ccccc3)[C@]3(CC[N@@+]([H])(CC[C@@H]4CC[C@H]5C[C@@H]4C5(C)C)CC3)C2=O)CCN(C(N([H])[H])=[N+]([H])[H])CC1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.894 1.000 0.698 native_similarity final_rank_score -24.0475 -0.624398 19 5 Pose
OHD_TB2020_48
[H]OC1(CN(C)CCCN2CN(c3ccccc3)[C@]3(CC[N@@+]([H])(CC[C@@H]4CC[C@H]5C[C@@H]4C5(C)C)CC3)C2=O)CCN(C(N([H])[H])=[N+]([H])[H])CC1
 T07
native IFP available
 T07
dockmulti_91311c650f2e_T07
 0.883 1.000 0.667 native_similarity final_rank_score -27.0531 -0.649389 20 9 Pose
OHD_TB2020_4
[H]n1cc(-c2cc3ccccc3nc2OC)nc1[C@H]1CC[N@@+]([H])(C[C@@H]2CCOC2)CCN1C(=O)Cn1c(C(F)(F)F)nc2ccc(OC)cc21
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.876 1.000 0.647 native_similarity final_rank_score -16.0343 -0.406985 20 1 Pose
OHD_TB2020_48
[H]OC1(C[N@@+]([H])(C)CCCN2CN(c3ccccc3)[C@]3(CC[N@+]([H])(CC[C@@H]4CC[C@H]5C[C@@H]4C5(C)C)CC3)C2=O)CCN(C(N([H])[H])=[N+]([H])[H])CC1
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.876 1.000 0.644 native_similarity final_rank_score -16.9073 -0.476054 18 5 Pose
OHD_TB2020_44
[H]N(Cc1cccc2ccccc12)C(=O)c1nn(CC[N+]([H])([H])[H])c2c1CN(Cc1ccc(OC)c3ccccc13)C2
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.869 1.000 0.625 native_similarity final_rank_score -24.8948 -0.866971 20 6 Pose
OHD_TB2020_48
[H]OC1(CN(C)CCCN2CN(c3ccccc3)[C@]3(CC[N@@+]([H])(CC[C@@H]4CC[C@H]5C[C@@H]4C5(C)C)CC3)C2=O)CCN(C(N([H])[H])=[N+]([H])[H])CC1
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.865 1.000 0.614 native_similarity final_rank_score -19.7561 -0.541852 18 4 Pose
OHD_TB2020_45
[H]OCCn1nc(C(=O)N([H])Cc2cccc3ccccc23)c2c1C[N@@+]([H])(Cc1ccc(OC)c3ccccc13)C2
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.855 1.000 0.584 native_similarity final_rank_score -25.3375 -0.723705 19 2 Pose
OHD_TB2020_44
[H]N(Cc1cccc2ccccc12)C(=O)c1nn(CC[N+]([H])([H])[H])c2c1C[N@@+]([H])(Cc1ccc(OC)c3ccccc13)C2
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.855 1.000 0.584 native_similarity final_rank_score -25.5678 -0.7294 19 2 Pose
OHD_TB2020_45
[H]OCCn1nc(C(=O)N([H])Cc2cccc3ccccc23)c2c1C[N@@+]([H])(Cc1ccc(OC)c3ccccc13)C2
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.845 1.000 0.557 native_similarity final_rank_score -26.9037 -0.778366 21 3 Pose
OHD_TB2020_4
[H]n1cc(-c2cc3ccccc3nc2OC)nc1[C@@H]1CC[N@+]([H])(C[C@H]2CCOC2)CCN1C(=O)Cn1c(C(F)(F)F)nc2ccc(OC)cc21
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.844 1.000 0.555 native_similarity final_rank_score -20.3984 -0.431063 19 3 Pose
OHD_TB2020_45
[H]OCCn1nc(C(=O)N([H])Cc2cccc3ccccc23)c2c1C[N@@+]([H])(Cc1ccc(OC)c3ccccc13)C2
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.843 1.000 0.551 native_similarity final_rank_score -20.8257 -0.726832 20 4 Pose
OHD_TB2020_45
[H]OCCn1nc(C(=O)N([H])Cc2cccc3ccccc23)c2c1CN(Cc1ccc(OC)c3ccccc13)C2
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.841 1.000 0.545 native_similarity final_rank_score -29.0561 -0.822342 14 6 Pose
OHD_TB2020_44
[H]N(Cc1cccc2ccccc12)C(=O)c1nn(CC[N+]([H])([H])[H])c2c1C[N@@+]([H])(Cc1ccc(OC)c3ccccc13)C2
 T14
native IFP available
 T14
dockmulti_91311c650f2e_T14
 0.839 1.000 0.540 native_similarity final_rank_score -21.9117 -0.488582 14 3 Pose
OHD_TB2020_48
[H]OC1(CN(C)CCCN2CN(c3ccccc3)[C@]3(CC[N@@+]([H])(CC[C@@H]4CC[C@H]5C[C@@H]4C5(C)C)CC3)C2=O)CCN(C(N([H])[H])=[N+]([H])[H])CC1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.835 1.000 0.530 native_similarity final_rank_score -17.79 -0.427398 18 3 Pose
OHD_TB2020_48
[H]OC1(CN(C)CCCN2CN(c3ccccc3)[C@]3(CC[N@@+]([H])(CC[C@@H]4CC[C@H]5C[C@@H]4C5(C)C)CC3)C2=O)CCN(C(N([H])[H])=[N+]([H])[H])CC1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.832 1.000 0.519 native_similarity final_rank_score -22.6725 -0.557948 17 6 Pose
OHD_TB2020_45
[H]OCCn1nc(C(=O)N([H])Cc2cccc3ccccc23)c2c1C[N@@+]([H])(Cc1ccc(OC)c3ccccc13)C2
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.831 1.000 0.517 native_similarity final_rank_score -16.5986 -0.545053 13 4 Pose
OHD_TB2020_44
[H]N(Cc1cccc2ccccc12)C(=O)c1nn(CC[N+]([H])([H])[H])c2c1CN(Cc1ccc(OC)c3ccccc13)C2
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.830 1.000 0.515 native_similarity final_rank_score -27.4889 -0.740588 21 2 Pose
OHD_TB2020_45
[H]OCCn1nc(C(=O)N([H])Cc2cccc3ccccc23)c2c1C[N@@+]([H])(Cc1ccc(OC)c3ccccc13)C2
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.824 1.000 0.498 native_similarity final_rank_score -17.9519 -0.602331 16 4 Pose
OHD_TB2020_4
[H]n1c(-c2cc3ccccc3nc2OC)cnc1[C@@H]1CC[N@+]([H])(C[C@@H]2CCOC2)CCN1C(=O)Cn1c(C(F)(F)F)nc2ccc(OC)cc21
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.824 0.966 0.559 native_similarity final_rank_score -12.8969 -0.354043 16 1 Pose
OHD_TB2020_4
[H]n1cc(-c2cc3ccccc3nc2OC)nc1[C@H]1CC[N@@+]([H])(C[C@@H]2CCOC2)CCN1C(=O)Cn1c(C(F)(F)F)nc2ccc(OC)cc21
 T18
native IFP available
 T18
dockmulti_91311c650f2e_T18
 0.820 1.000 0.485 native_similarity final_rank_score -10.0884 -0.230337 9 5 Pose
OHD_TB2020_48
[H]OC1(C[N@@+]([H])(C)CCCN2CN(c3ccccc3)[C@]3(CC[N@+]([H])(CC[C@@H]4CC[C@H]5C[C@@H]4C5(C)C)CC3)C2=O)CCN(C(N([H])[H])=[N+]([H])[H])CC1
 T14
native IFP available
 T14
dockmulti_91311c650f2e_T14
 0.818 1.000 0.480 native_similarity final_rank_score -9.34545 -0.405254 20 4 Pose
OHD_TB2020_44
[H]N(Cc1cccc2ccccc12)C(=O)c1nn(CC[N+]([H])([H])[H])c2c1CN(Cc1ccc(OC)c3ccccc13)C2
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.816 1.000 0.474 native_similarity final_rank_score -23.32 -0.655116 18 5 Pose
OHD_TB2020_4
[H]n1cc(-c2cc3ccccc3nc2OC)nc1[C@H]1CC[N@@+]([H])(C[C@@H]2CCOC2)CCN1C(=O)Cn1c(C(F)(F)F)nc2ccc(OC)cc21
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.815 1.000 0.472 native_similarity final_rank_score -22.8137 -0.392232 16 2 Pose
OHD_TB2020_44
[H]N(Cc1cccc2ccccc12)C(=O)c1nn(CC[N+]([H])([H])[H])c2c1C[N@@+]([H])(Cc1ccc(OC)c3ccccc13)C2
 T18
native IFP available
 T18
dockmulti_91311c650f2e_T18
 0.813 1.000 0.465 native_similarity final_rank_score -19.9002 -0.521317 10 3 Pose
OHD_TB2020_49
[H][N+]1(C)CCN(CCCN2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(CCCN2CC[N+]([H])(C)CC2)C6=O)CC1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.807 1.000 0.450 native_similarity final_rank_score -20.0679 -0.4069 18 0 Pose
OHD_TB2020_44
[H]N(Cc1cccc2ccccc12)C(=O)c1nn(CC[N+]([H])([H])[H])c2c1C[N@@+]([H])(Cc1ccc(OC)c3ccccc13)C2
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.792 1.000 0.405 native_similarity final_rank_score -22.4896 -0.702682 17 2 Pose
OHD_TB2020_49
[H][N+]1(C)CCN(CCCN2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(CCCN2CC[N+]([H])(C)CC2)C6=O)CC1
 T14
native IFP available
 T14
dockmulti_91311c650f2e_T14
 0.786 1.000 0.390 native_similarity final_rank_score -18.9456 -0.371842 18 4 Pose
OHD_TB2020_44
[H]N(Cc1cccc2ccccc12)C(=O)c1nn(CC[N+]([H])([H])[H])c2c1CN(Cc1ccc(OC)c3ccccc13)C2
 T07
native IFP available
 T07
dockmulti_91311c650f2e_T07
 0.781 1.000 0.374 native_similarity final_rank_score -31.7023 -0.851611 14 4 Pose