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
Reset
33 compounds in matrix 38 best compound-target hits listed 6 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 T02T03T15T16T18T20
OSA_Lib_234
[H][N+]1(CC[N+]([H])([H])[C@H]2C[C@]3([N+]4([H])CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCCC1
 0.935 0.935 1 0.94
OSA_Lib_237
[H]N(C[N+]1([H])CCCC1)[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 0.931 0.908 2 0.89 0.93
OSA_Lib_236
[H][N+]1(CC[N+]([H])([H])[C@@H]2C[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCCC1
 0.917 0.917 1 0.92
OSA_Lib_235
[H]N(CC[N+]1([H])CCCC1)[C@@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
 0.916 0.916 1 0.92
OSA_Lib_23
[H]OCC[N@@+]1([H])CC[C@]2(N3CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2
 0.895 0.895 1 0.90
OSA_Lib_230
[H][N+]1(CCN2CC[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCN(C)CC1
 0.862 0.862 1 0.86
OSA_Lib_232
[H][N+]1([C@]23CCN(C(=O)CCN4CCN(C)CC4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCN(C)CC1
 0.854 0.854 1 0.85
OSA_Lib_239
[H][N+]([H])(CN1CCCC1)[C@@H]1C[C@]2([N+]([H])(C)C)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 0.854 0.854 1 0.85
OSA_Lib_238
[H]N(C[N+]1([H])CCCC1)[C@@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 0.852 0.852 1 0.85
OSA_Lib_23
[H]OCC[N@@+]1([H])CC[C@]2(N3CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@@H](c1ccc(Cl)cc1)C2
 0.852 0.824 2 0.85 0.80
OSA_Lib_231
[H][N+](C)(C)[C@]12CCN(CCN3CCN(C)CC3)[C@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2
 0.849 0.849 1 0.85
OSA_Lib_235
[H][N+]1(CC[N+]([H])([H])[C@H]2C[C@@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CCCC1
 0.845 0.837 2 0.84 0.83
OSA_Lib_236
[H][N+]1(CC[N+]([H])([H])[C@H]2C[C@@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CCCC1
 0.832 0.832 1 0.83
OSA_Lib_232
[H][N+]1(C)CCN(CCC(=O)N2CC[C@]3([N+]4([H])CCN(C)CC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
 0.829 0.829 1 0.83
OSA_Lib_237
[H][N+]([H])(CN1CCCC1)[C@@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 0.827 0.827 1 0.83
OSA_Lib_231
[H][N+]1(C)CCN(CC[N@@+]2([H])CC[C@]3([N+]([H])(C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
 0.826 0.794 2 0.83 0.76
OSA_Lib_230
[H][N+]1(C)CCN(CC[N@+]2([H])CC[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
 0.823 0.823 1 0.82
OSA_Lib_238
[H]N(C[N+]1([H])CCCC1)[C@@H]1C[C@@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
 0.823 0.823 1 0.82
OSA_Lib_234
[H]N(CC[N+]1([H])CCCC1)[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 0.818 0.818 2 0.82 0.82
OSA_Lib_238
[H][N+]([H])(CN1CCCC1)[C@H]1C[C@]2(N3CCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 0.818 0.818 1 0.82
OSA_Lib_231
[H][N+]1(C)CCN(CC[N@+]2([H])CC[C@@]3(N(C)C)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1
 0.816 0.816 1 0.82
OSA_Lib_23
[H]OCC[N@@+]1([H])CC[C@]2(N3CCCCC3)C[C@@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2
 0.812 0.812 1 0.81
OSA_Lib_235
[H]N(CC[N+]1([H])CCCC1)[C@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 0.812 0.812 1 0.81
OSA_Lib_230
[H][N+]1(C)CCN(CC[N@+]2([H])CC[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
 0.809 0.809 1 0.81
OSA_Lib_239
[H]N(C[N+]1([H])CCCC1)[C@@H]1C[C@]2([N+]([H])(C)C)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
 0.809 0.809 1 0.81
OSA_Lib_233
[H][N+]1([H])CC[C@@]2([N+]3([H])CCN(C)CC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
 0.807 0.807 1 0.81
OSA_Lib_233
[H]N1CC[C@]2([N+]3([H])CCN(C)CC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 0.797 0.797 1 0.80
OSA_Lib_234
[H][N+]1(CC[N+]([H])([H])[C@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CCCC1
 0.797 0.797 1 0.80
OSA_Lib_230
[H][N+]1(C)CCN(CC[N@+]2([H])CC[C@]3([N+]4([H])CCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
 0.790 0.790 1 0.79
OSA_Lib_238
[H]N(C[N+]1([H])CCCC1)[C@H]1C[C@]2([N+]3([H])CCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 0.789 0.789 1 0.79
OSA_Lib_237
[H]N(C[N+]1([H])CCCC1)[C@H]1C[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
 0.786 0.786 1 0.79
OSA_Lib_239
[H]N(C[N+]1([H])CCCC1)[C@H]1C[C@@]2([N+]([H])(C)C)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
 0.781 0.781 1 0.78
OSA_Lib_232
[H][N+]1(C)CCN(CCC(=O)N2CC[C@@]3([N+]4([H])CCN(C)CC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1
 0.776 0.776 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
OSA_Lib_234
[H][N+]1(CC[N+]([H])([H])[C@H]2C[C@]3([N+]4([H])CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCCC1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.935 0.983 0.846 native_similarity final_rank_score -14.5695 -0.474056 13 3 Pose
OSA_Lib_237
[H]N(C[N+]1([H])CCCC1)[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.931 0.992 0.817 native_similarity final_rank_score -15.7572 -0.454885 10 2 Pose
OSA_Lib_236
[H][N+]1(CC[N+]([H])([H])[C@@H]2C[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCCC1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.917 1.000 0.763 native_similarity final_rank_score -13.5954 -0.506357 13 4 Pose
OSA_Lib_235
[H]N(CC[N+]1([H])CCCC1)[C@@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.916 0.998 0.763 native_similarity final_rank_score -14.613 -0.542937 13 4 Pose
OSA_Lib_23
[H]OCC[N@@+]1([H])CC[C@]2(N3CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.895 0.958 0.778 native_similarity final_rank_score -15.4462 -0.525246 12 2 Pose
OSA_Lib_237
[H]N(C[N+]1([H])CCCC1)[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.886 1.000 0.673 native_similarity final_rank_score -23.9847 -0.786068 19 1 Pose
OSA_Lib_230
[H][N+]1(CCN2CC[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCN(C)CC1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.862 1.000 0.605 native_similarity final_rank_score -17.9303 -0.652781 17 3 Pose
OSA_Lib_239
[H][N+]([H])(CN1CCCC1)[C@@H]1C[C@]2([N+]([H])(C)C)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.854 1.000 0.583 native_similarity final_rank_score -25.7538 -0.858111 21 0 Pose
OSA_Lib_232
[H][N+]1([C@]23CCN(C(=O)CCN4CCN(C)CC4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCN(C)CC1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.854 1.000 0.583 native_similarity final_rank_score -24.8814 -0.635438 21 1 Pose
OSA_Lib_23
[H]OCC[N@@+]1([H])CC[C@]2(N3CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@@H](c1ccc(Cl)cc1)C2
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.852 1.000 0.578 native_similarity final_rank_score -23.7416 -0.757525 19 1 Pose
OSA_Lib_238
[H]N(C[N+]1([H])CCCC1)[C@@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.852 1.000 0.578 native_similarity final_rank_score -24.401 -0.788387 19 2 Pose
OSA_Lib_231
[H][N+](C)(C)[C@]12CCN(CCN3CCN(C)CC3)[C@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.849 0.973 0.620 native_similarity final_rank_score -14.4523 -0.492229 13 3 Pose
OSA_Lib_235
[H][N+]1(CC[N+]([H])([H])[C@H]2C[C@@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CCCC1
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.845 1.000 0.557 native_similarity final_rank_score -22.045 -0.756068 21 1 Pose
OSA_Lib_236
[H][N+]1(CC[N+]([H])([H])[C@H]2C[C@@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CCCC1
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.832 0.966 0.584 native_similarity final_rank_score -15.9524 -0.649539 19 1 Pose
OSA_Lib_232
[H][N+]1(C)CCN(CCC(=O)N2CC[C@]3([N+]4([H])CCN(C)CC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.829 1.000 0.513 native_similarity final_rank_score -19.468 -0.524441 15 1 Pose
OSA_Lib_235
[H][N+]1(CC[N+]([H])([H])[C@H]2C[C@@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CCCC1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.829 0.979 0.550 native_similarity final_rank_score -14.2477 -0.468922 15 1 Pose
OSA_Lib_237
[H][N+]([H])(CN1CCCC1)[C@@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.827 0.987 0.530 native_similarity final_rank_score -23.5107 -0.674103 18 1 Pose
OSA_Lib_231
[H][N+]1(C)CCN(CC[N@@+]2([H])CC[C@]3([N+]([H])(C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.826 0.998 0.507 native_similarity final_rank_score -23.9835 -0.85085 20 0 Pose
OSA_Lib_230
[H][N+]1(C)CCN(CC[N@+]2([H])CC[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.823 1.000 0.495 native_similarity final_rank_score -20.1015 -0.624007 19 1 Pose
OSA_Lib_238
[H]N(C[N+]1([H])CCCC1)[C@@H]1C[C@@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.823 1.000 0.495 native_similarity final_rank_score -21.6639 -0.691753 19 0 Pose
OSA_Lib_234
[H]N(CC[N+]1([H])CCCC1)[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 T18
native IFP available
 T18
dockmulti_91311c650f2e_T18
 0.818 0.991 0.497 native_similarity final_rank_score -16.3226 -0.584668 12 2 Pose
OSA_Lib_238
[H][N+]([H])(CN1CCCC1)[C@H]1C[C@]2(N3CCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.818 1.000 0.481 native_similarity final_rank_score -18.5418 -0.562248 13 1 Pose
OSA_Lib_234
[H]N(CC[N+]1([H])CCCC1)[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.818 0.990 0.500 native_similarity final_rank_score -20.4331 -0.57507 14 1 Pose
OSA_Lib_231
[H][N+]1(C)CCN(CC[N@+]2([H])CC[C@@]3(N(C)C)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.816 0.988 0.495 native_similarity final_rank_score -18.3976 -0.599991 19 0 Pose
OSA_Lib_23
[H]OCC[N@@+]1([H])CC[C@]2(N3CCCCC3)C[C@@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.812 0.988 0.485 native_similarity final_rank_score -18.3378 -0.622777 17 2 Pose
OSA_Lib_235
[H]N(CC[N+]1([H])CCCC1)[C@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.812 0.998 0.466 native_similarity final_rank_score -15.7135 -0.530714 14 1 Pose
OSA_Lib_230
[H][N+]1(C)CCN(CC[N@+]2([H])CC[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.809 1.000 0.453 native_similarity final_rank_score -19.7972 -0.499957 15 3 Pose
OSA_Lib_239
[H]N(C[N+]1([H])CCCC1)[C@@H]1C[C@]2([N+]([H])(C)C)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.809 1.000 0.453 native_similarity final_rank_score -21.1762 -0.636541 15 1 Pose
OSA_Lib_233
[H][N+]1([H])CC[C@@]2([N+]3([H])CCN(C)CC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.807 1.000 0.450 native_similarity final_rank_score -23.0857 -0.843222 13 2 Pose
OSA_Lib_233
[H]N1CC[C@]2([N+]3([H])CCN(C)CC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.797 1.000 0.419 native_similarity final_rank_score -21.5334 -0.760705 13 1 Pose
OSA_Lib_234
[H][N+]1(CC[N+]([H])([H])[C@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CCCC1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.797 1.000 0.419 native_similarity final_rank_score -16.9941 -0.563269 13 1 Pose
OSA_Lib_23
[H]OCC[N@@+]1([H])CC[C@]2(N3CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@@H](c1ccc(Cl)cc1)C2
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.795 1.000 0.414 native_similarity final_rank_score -21.5465 -0.685116 16 3 Pose
OSA_Lib_230
[H][N+]1(C)CCN(CC[N@+]2([H])CC[C@]3([N+]4([H])CCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.790 0.961 0.472 native_similarity final_rank_score -23.3646 -0.675604 16 1 Pose
OSA_Lib_238
[H]N(C[N+]1([H])CCCC1)[C@H]1C[C@]2([N+]3([H])CCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.789 0.997 0.405 native_similarity final_rank_score -16.0734 -0.562238 17 1 Pose
OSA_Lib_237
[H]N(C[N+]1([H])CCCC1)[C@H]1C[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.786 1.000 0.388 native_similarity final_rank_score -20.7255 -0.619498 13 2 Pose
OSA_Lib_239
[H]N(C[N+]1([H])CCCC1)[C@H]1C[C@@]2([N+]([H])(C)C)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.781 0.967 0.437 native_similarity final_rank_score -18.6735 -0.580089 14 3 Pose
OSA_Lib_232
[H][N+]1(C)CCN(CCC(=O)N2CC[C@@]3([N+]4([H])CCN(C)CC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.776 1.000 0.360 native_similarity final_rank_score -18.65 -0.534748 16 2 Pose
OSA_Lib_231
[H][N+]1(C)CCN(CC[N@@+]2([H])CC[C@]3([N+]([H])(C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.762 0.978 0.360 native_similarity final_rank_score -19.4358 -0.625466 16 1 Pose