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
40 compounds in matrix 131 best compound-target hits listed 12 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 T02T03T07T08T09T11T13T14T15T16T18T20
OSA_Lib_316
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3ccc(C[N+]([H])([H])[H])cc3)(C[C@@H]2c2ccccc2)C1
 0.952 0.889 4 0.86 0.86 0.88 0.95
OSA_Lib_303
[H]N1C[C@H]2[C@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3cccnc3)(C[C@H]2c2ccccc2)C1
 0.922 0.846 3 0.83 0.79 0.92
OSA_Lib_315
[H]N1C[C@@H]2[C@@H](c3ccccc3)C[C@@]([N@+]([H])(C)Cc3ccc(C[N+]4([H])CCCC4)cc3)(C[C@H]2c2ccccc2)C1
 0.917 0.879 2 0.84 0.92
OSA_Lib_301
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3ccc(N([H])[H])cc3)(C[C@@H]2c2ccccc2)C1
 0.870 0.850 4 0.87 0.86 0.87 0.80
OSA_Lib_354
[H]O[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccc(Cl)c(Cl)c3)[C@H]1[C@H](c1ccc(Cl)c(Cl)c1)C2
 0.869 0.869 1 0.87
OSA_Lib_307
[H][N+]1([C@]23C[C@@H](c4ccccc4)[C@H](CN(Cc4ccccn4)C2)[C@H](c2ccccc2)C3)CCCC1
 0.862 0.862 1 0.86
OSA_Lib_303
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3cccnc3)(C[C@@H]2c2ccccc2)C1
 0.861 0.826 4 0.83 0.86 0.84 0.77
OSA_Lib_304
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3ccccn3)(C[C@H]2c2ccccc2)C1
 0.861 0.802 4 0.86 0.79 0.78 0.77
OSA_Lib_332
[H][N+]1([H])C[C@@H]2[C@H](c3ccccc3)C[C@@]([N+]3([H])CCCC3)(C[C@H]2c2ccc(Cl)cc2)C1
 0.859 0.814 2 0.86 0.77
OSA_Lib_316
[H][N+]([H])([H])Cc1ccc(CN(C)[C@]23C[C@@H](c4ccccc4)[C@H](C[N+]([H])([H])C2)[C@H](c2ccccc2)C3)cc1
 0.854 0.814 2 0.85 0.77
OSA_Lib_301
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@](N(C)Cc3ccc(N([H])[H])cc3)(C[C@H]2c2ccccc2)C1
 0.852 0.852 1 0.85
OSA_Lib_370
[H][N+]1([C@]23CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCCC1
 0.852 0.803 2 0.75 0.85
OSA_Lib_315
[H][N+]1(Cc2ccc(CN(C)[C@]34C[C@@H](c5ccccc5)[C@H](C[N+]([H])([H])C3)[C@H](c3ccccc3)C4)cc2)CCCC1
 0.851 0.851 1 0.85
OSA_Lib_363
[H][N+]1(CC(=O)N2CC[C@]3([N+]([H])(C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCCC1
 0.845 0.845 1 0.84
OSA_Lib_311
[H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H](CN(C(=O)c4ccc(CN5C=CC(N6CCCCC6)=CC5(C)C)cc4)C2)[C@H](c2ccccc2)C3)CCCC1
 0.843 0.843 1 0.84
OSA_Lib_322
[H][N+]1([H])C[C@H]2[C@@H](c3ccccc3Cl)C[C@]([N+]3([H])CCCC3)(C[C@@H]2c2ccccc2Cl)C1
 0.838 0.838 1 0.84
OSA_Lib_301
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3ccc(N([H])[H])cc3)(C[C@H]2c2ccccc2)C1
 0.837 0.815 2 0.79 0.84
OSA_Lib_311
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H](CN(C(=O)c4ccc(CN5C=CC(N6CCCCC6)=CC5(C)C)cc4)C2)[C@@H](c2ccccc2)C3)CCCC1
 0.837 0.837 1 0.84
OSA_Lib_313
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H](CN(C(=O)CN4C=CC(N5CCCCC5)=CC4(C)C)C2)[C@@H](c2ccccc2)C3)CCCC1
 0.835 0.835 1 0.83
OSA_Lib_396
[H]O[C@]1(CC(=O)OCC)C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 0.830 0.830 1 0.83
OSA_Lib_315
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@](N(C)Cc3ccc(C[N+]4([H])CCCC4)cc3)(C[C@@H]2c2ccccc2)C1
 0.829 0.829 1 0.83
OSA_Lib_302
[H]N1C[C@H]2[C@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3ccncc3)(C[C@H]2c2ccccc2)C1
 0.828 0.828 1 0.83
OSA_Lib_315
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3ccc(C[N+]4([H])CCCC4)cc3)(C[C@@H]2c2ccccc2)C1
 0.827 0.827 1 0.83
OSA_Lib_302
[H]N1C[C@@H]2[C@@H](c3ccccc3)C[C@@]([N@@+]([H])(C)Cc3ccncc3)(C[C@H]2c2ccccc2)C1
 0.827 0.827 1 0.83
OSA_Lib_34
[H][N+]1([C@]23C[C@@H](OC(=O)c4ccc(Cl)cc4)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 0.824 0.824 1 0.82
OSA_Lib_374
Cc1ccc(S(=O)(=O)N2CC[C@]3(N4CCOCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)cc1
 0.824 0.824 1 0.82
OSA_Lib_371
[H][N+](C)(C)[C@]12CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2
 0.824 0.824 1 0.82
OSA_Lib_306
[H][N@@+]1(Cc2cccnc2)C[C@H]2[C@@H](c3ccccc3)C[C@](N3CCCC3)(C[C@@H]2c2ccccc2)C1
 0.824 0.824 1 0.82
OSA_Lib_314
[H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H](CN(C(=O)CN4C=CC(N5CCCC5)=CC4(C)C)C2)[C@H](c2ccccc2)C3)CCCC1
 0.823 0.808 3 0.82 0.81 0.80
OSA_Lib_305
[H][N@+]1(Cc2ccncc2)C[C@H]2[C@@H](c3ccccc3)C[C@](N3CCCC3)(C[C@H]2c2ccccc2)C1
 0.820 0.820 1 0.82
OSA_Lib_306
[H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H](CN(Cc4cccnc4)C2)[C@H](c2ccccc2)C3)CCCC1
 0.820 0.820 1 0.82
OSA_Lib_305
[H][N@@+]1(Cc2ccncc2)C[C@@H]2[C@@H](c3ccccc3)C[C@@](N3CCCC3)(C[C@H]2c2ccccc2)C1
 0.820 0.820 1 0.82
OSA_Lib_358
[H][N+]1([C@]23CCN(C(=O)CN4CCCCC4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCCC1
 0.820 0.820 1 0.82
OSA_Lib_312
[H][N+]1([C@]23C[C@@H](c4ccccc4)[C@H](CN(C(=O)c4ccc(CN5C=CC(N6CCCC6)=CC5(C)C)cc4)C2)[C@H](c2ccccc2)C3)CCCC1
 0.820 0.816 2 0.81 0.82
OSA_Lib_38
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@H](OC(=O)c4ccncc4)C2)[C@H](c2ccccc2)C3)CCCC1
 0.820 0.820 1 0.82
OSA_Lib_39
[H][N+]1([C@]23C[C@H](OC(=O)c4ccncc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 0.820 0.820 1 0.82
OSA_Lib_304
[H]N1C[C@H]2[C@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3ccccn3)(C[C@H]2c2ccccc2)C1
 0.819 0.819 1 0.82
OSA_Lib_3
[H][N+]1([C@]23CC[N@+]([H])(C)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 0.819 0.819 1 0.82
OSA_Lib_316
[H]N1C[C@@H]2[C@@H](c3ccccc3)C[C@@]([N@@+]([H])(C)Cc3ccc(C[N+]([H])([H])[H])cc3)(C[C@H]2c2ccccc2)C1
 0.817 0.817 1 0.82
OSA_Lib_315
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3ccc(C[N+]4([H])CCCC4)cc3)(C[C@H]2c2ccccc2)C1
 0.813 0.813 1 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
OSA_Lib_316
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3ccc(C[N+]([H])([H])[H])cc3)(C[C@@H]2c2ccccc2)C1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.952 0.985 0.891 native_similarity final_rank_score -13.8299 -0.468981 11 4 Pose
OSA_Lib_303
[H]N1C[C@H]2[C@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3cccnc3)(C[C@H]2c2ccccc2)C1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.922 1.000 0.778 native_similarity final_rank_score -14.0689 -0.472343 12 1 Pose
OSA_Lib_315
[H]N1C[C@@H]2[C@@H](c3ccccc3)C[C@@]([N@+]([H])(C)Cc3ccc(C[N+]4([H])CCCC4)cc3)(C[C@H]2c2ccccc2)C1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.917 1.000 0.763 native_similarity final_rank_score -18.3558 -0.47715 13 3 Pose
OSA_Lib_316
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3ccc(C[N+]([H])([H])[H])cc3)(C[C@@H]2c2ccccc2)C1
 T11
native IFP available
 T11
dockmulti_91311c650f2e_T11
 0.877 1.000 0.648 native_similarity final_rank_score -23.6289 -0.717416 15 1 Pose
OSA_Lib_301
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3ccc(N([H])[H])cc3)(C[C@@H]2c2ccccc2)C1
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.870 0.997 0.635 native_similarity final_rank_score -23.905 -0.814627 23 4 Pose
OSA_Lib_354
[H]O[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccc(Cl)c(Cl)c3)[C@H]1[C@H](c1ccc(Cl)c(Cl)c1)C2
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.869 1.000 0.625 native_similarity final_rank_score -26.8287 -0.762985 16 4 Pose
OSA_Lib_301
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3ccc(N([H])[H])cc3)(C[C@@H]2c2ccccc2)C1
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.867 1.000 0.620 native_similarity final_rank_score -29.4287 -0.921145 20 2 Pose
OSA_Lib_316
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3ccc(C[N+]([H])([H])[H])cc3)(C[C@@H]2c2ccccc2)C1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.863 0.992 0.624 native_similarity final_rank_score -22.7883 -0.789041 19 2 Pose
OSA_Lib_316
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3ccc(C[N+]([H])([H])[H])cc3)(C[C@@H]2c2ccccc2)C1
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.863 1.000 0.607 native_similarity final_rank_score -30.2859 -1.02026 21 4 Pose
OSA_Lib_307
[H][N+]1([C@]23C[C@@H](c4ccccc4)[C@H](CN(Cc4ccccn4)C2)[C@H](c2ccccc2)C3)CCCC1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.862 1.000 0.606 native_similarity final_rank_score -19.8223 -0.636138 17 1 Pose
OSA_Lib_303
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3cccnc3)(C[C@@H]2c2ccccc2)C1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.861 0.995 0.611 native_similarity final_rank_score -27.1162 -0.880758 20 2 Pose
OSA_Lib_304
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3ccccn3)(C[C@H]2c2ccccc2)C1
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.861 0.992 0.617 native_similarity final_rank_score -23.7392 -0.759734 20 0 Pose
OSA_Lib_301
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3ccc(N([H])[H])cc3)(C[C@@H]2c2ccccc2)C1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.859 1.000 0.598 native_similarity final_rank_score -26.4052 -0.873469 21 2 Pose
OSA_Lib_332
[H][N+]1([H])C[C@@H]2[C@H](c3ccccc3)C[C@@]([N+]3([H])CCCC3)(C[C@H]2c2ccc(Cl)cc2)C1
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.859 1.000 0.597 native_similarity final_rank_score -20.9233 -1.07215 16 2 Pose
OSA_Lib_316
[H][N+]([H])([H])Cc1ccc(CN(C)[C@]23C[C@@H](c4ccccc4)[C@H](C[N+]([H])([H])C2)[C@H](c2ccccc2)C3)cc1
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.854 1.000 0.582 native_similarity final_rank_score -26.21 -0.799707 16 4 Pose
OSA_Lib_301
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@](N(C)Cc3ccc(N([H])[H])cc3)(C[C@H]2c2ccccc2)C1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.852 1.000 0.577 native_similarity final_rank_score -20.5349 -0.675788 15 2 Pose
OSA_Lib_370
[H][N+]1([C@]23CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCCC1
 T18
native IFP available
 T18
dockmulti_91311c650f2e_T18
 0.852 1.000 0.577 native_similarity final_rank_score -17.6031 -0.3938 15 0 Pose
OSA_Lib_315
[H][N+]1(Cc2ccc(CN(C)[C@]34C[C@@H](c5ccccc5)[C@H](C[N+]([H])([H])C3)[C@H](c3ccccc3)C4)cc2)CCCC1
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.851 0.994 0.586 native_similarity final_rank_score -24.8402 -0.789342 20 1 Pose
OSA_Lib_363
[H][N+]1(CC(=O)N2CC[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
 0.845 1.000 0.557 native_similarity final_rank_score -24.1171 -0.741894 21 1 Pose
OSA_Lib_311
[H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H](CN(C(=O)c4ccc(CN5C=CC(N6CCCCC6)=CC5(C)C)cc4)C2)[C@H](c2ccccc2)C3)CCCC1
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.843 1.000 0.552 native_similarity final_rank_score -21.1041 -0.466715 18 0 Pose
OSA_Lib_315
[H]N1C[C@@H]2[C@@H](c3ccccc3)C[C@@]([N@+]([H])(C)Cc3ccc(C[N+]4([H])CCCC4)cc3)(C[C@H]2c2ccccc2)C1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.841 0.983 0.577 native_similarity final_rank_score -17.8445 -0.499926 15 1 Pose
OSA_Lib_322
[H][N+]1([H])C[C@H]2[C@@H](c3ccccc3Cl)C[C@]([N+]3([H])CCCC3)(C[C@@H]2c2ccccc2Cl)C1
 T07
native IFP available
 T07
dockmulti_91311c650f2e_T07
 0.838 1.000 0.537 native_similarity final_rank_score -27.2812 -1.05592 16 0 Pose
OSA_Lib_303
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3cccnc3)(C[C@@H]2c2ccccc2)C1
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.837 1.000 0.536 native_similarity final_rank_score -24.1679 -1.07778 17 3 Pose
OSA_Lib_301
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3ccc(N([H])[H])cc3)(C[C@H]2c2ccccc2)C1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.837 1.000 0.534 native_similarity final_rank_score -20.096 -0.716404 16 3 Pose
OSA_Lib_311
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H](CN(C(=O)c4ccc(CN5C=CC(N6CCCCC6)=CC5(C)C)cc4)C2)[C@@H](c2ccccc2)C3)CCCC1
 T14
native IFP available
 T14
dockmulti_91311c650f2e_T14
 0.837 1.000 0.534 native_similarity final_rank_score -17.6574 -0.392801 17 1 Pose
OSA_Lib_313
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H](CN(C(=O)CN4C=CC(N5CCCCC5)=CC4(C)C)C2)[C@@H](c2ccccc2)C3)CCCC1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.835 1.000 0.529 native_similarity final_rank_score -20.5557 -0.487617 14 3 Pose
OSA_Lib_303
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3cccnc3)(C[C@@H]2c2ccccc2)C1
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.834 1.000 0.526 native_similarity final_rank_score -21.9004 -0.772999 20 2 Pose
OSA_Lib_396
[H]O[C@]1(CC(=O)OCC)C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.830 1.000 0.515 native_similarity final_rank_score -15.6156 -0.538516 21 0 Pose
OSA_Lib_315
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@](N(C)Cc3ccc(C[N+]4([H])CCCC4)cc3)(C[C@@H]2c2ccccc2)C1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.829 0.990 0.531 native_similarity final_rank_score -24.6555 -0.726066 18 1 Pose
OSA_Lib_303
[H]N1C[C@H]2[C@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3cccnc3)(C[C@H]2c2ccccc2)C1
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.828 0.998 0.514 native_similarity final_rank_score -21.2763 -0.775733 18 3 Pose
OSA_Lib_302
[H]N1C[C@H]2[C@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3ccncc3)(C[C@H]2c2ccccc2)C1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.828 0.997 0.513 native_similarity final_rank_score -25.5232 -0.856792 17 2 Pose
OSA_Lib_315
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3ccc(C[N+]4([H])CCCC4)cc3)(C[C@@H]2c2ccccc2)C1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.827 0.984 0.534 native_similarity final_rank_score -22.8972 -0.608361 16 1 Pose
OSA_Lib_302
[H]N1C[C@@H]2[C@@H](c3ccccc3)C[C@@]([N@@+]([H])(C)Cc3ccncc3)(C[C@H]2c2ccccc2)C1
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.827 0.985 0.533 native_similarity final_rank_score -20.6552 -0.746633 16 2 Pose
OSA_Lib_374
Cc1ccc(S(=O)(=O)N2CC[C@]3(N4CCOCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)cc1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.824 1.000 0.498 native_similarity final_rank_score -18.4385 -0.549501 16 0 Pose
OSA_Lib_34
[H][N+]1([C@]23C[C@@H](OC(=O)c4ccc(Cl)cc4)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.824 1.000 0.498 native_similarity final_rank_score -15.1501 -0.57517 16 1 Pose
OSA_Lib_371
[H][N+](C)(C)[C@]12CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2
 T18
native IFP available
 T18
dockmulti_91311c650f2e_T18
 0.824 1.000 0.497 native_similarity final_rank_score -14.6388 -0.353907 12 1 Pose
OSA_Lib_306
[H][N@@+]1(Cc2cccnc2)C[C@H]2[C@@H](c3ccccc3)C[C@](N3CCCC3)(C[C@@H]2c2ccccc2)C1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.824 1.000 0.498 native_similarity final_rank_score -17.5491 -0.589806 16 2 Pose
OSA_Lib_314
[H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H](CN(C(=O)CN4C=CC(N5CCCC5)=CC4(C)C)C2)[C@H](c2ccccc2)C3)CCCC1
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.823 1.000 0.495 native_similarity final_rank_score -22.4826 -0.576964 19 0 Pose
OSA_Lib_306
[H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H](CN(Cc4cccnc4)C2)[C@H](c2ccccc2)C3)CCCC1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.820 1.000 0.486 native_similarity final_rank_score -19.7801 -0.661597 18 0 Pose
OSA_Lib_305
[H][N@+]1(Cc2ccncc2)C[C@H]2[C@@H](c3ccccc3)C[C@](N3CCCC3)(C[C@H]2c2ccccc2)C1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.820 1.000 0.486 native_similarity final_rank_score -24.5712 -0.740995 18 2 Pose
OSA_Lib_312
[H][N+]1([C@]23C[C@@H](c4ccccc4)[C@H](CN(C(=O)c4ccc(CN5C=CC(N6CCCC6)=CC5(C)C)cc4)C2)[C@H](c2ccccc2)C3)CCCC1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.820 1.000 0.485 native_similarity final_rank_score -18.9891 -0.386241 15 1 Pose
OSA_Lib_305
[H][N@@+]1(Cc2ccncc2)C[C@@H]2[C@@H](c3ccccc3)C[C@@](N3CCCC3)(C[C@H]2c2ccccc2)C1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.820 1.000 0.485 native_similarity final_rank_score -16.4587 -0.541859 15 1 Pose
OSA_Lib_358
[H][N+]1([C@]23CCN(C(=O)CN4CCCCC4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCCC1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.820 1.000 0.485 native_similarity final_rank_score -18.3804 -0.540238 15 1 Pose
OSA_Lib_39
[H][N+]1([C@]23C[C@H](OC(=O)c4ccncc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 T18
native IFP available
 T18
dockmulti_91311c650f2e_T18
 0.820 1.000 0.485 native_similarity final_rank_score -7.77742 -0.332995 9 0 Pose
OSA_Lib_38
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@H](OC(=O)c4ccncc4)C2)[C@H](c2ccccc2)C3)CCCC1
 T18
native IFP available
 T18
dockmulti_91311c650f2e_T18
 0.820 1.000 0.485 native_similarity final_rank_score -14.3886 -0.407332 9 3 Pose
OSA_Lib_304
[H]N1C[C@H]2[C@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3ccccn3)(C[C@H]2c2ccccc2)C1
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.819 0.991 0.500 native_similarity final_rank_score -19.5439 -0.702808 15 1 Pose
OSA_Lib_3
[H][N+]1([C@]23CC[N@+]([H])(C)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.819 1.000 0.482 native_similarity final_rank_score -15.6975 -0.592471 11 2 Pose
OSA_Lib_316
[H]N1C[C@@H]2[C@@H](c3ccccc3)C[C@@]([N@@+]([H])(C)Cc3ccc(C[N+]([H])([H])[H])cc3)(C[C@H]2c2ccccc2)C1
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.817 1.000 0.478 native_similarity final_rank_score -20.5281 -0.776782 11 2 Pose
OSA_Lib_315
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3ccc(C[N+]4([H])CCCC4)cc3)(C[C@H]2c2ccccc2)C1
 T11
native IFP available
 T11
dockmulti_91311c650f2e_T11
 0.813 1.000 0.467 native_similarity final_rank_score -16.1942 -0.482004 12 1 Pose
OSA_Lib_394
[H]OCC[C@]1(O[H])C[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
 0.813 1.000 0.466 native_similarity final_rank_score -20.279 -0.709744 14 1 Pose
OSA_Lib_34
[H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H]([C@H](OC(=O)c4ccc(Cl)cc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.812 1.000 0.464 native_similarity final_rank_score -20.2037 -0.68896 18 1 Pose
OSA_Lib_312
[H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H](CN(C(=O)c4ccc(CN5C=CC(N6CCCC6)=CC5(C)C)cc4)C2)[C@H](c2ccccc2)C3)CCCC1
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.812 1.000 0.464 native_similarity final_rank_score -19.7943 -0.448289 18 0 Pose
OSA_Lib_312
[H][N+]1([C@]23C[C@@H](c4ccccc4)[C@H](CN(C(=O)c4ccc(CN5C=CC(N6CCCC6)=CC5(C)C)cc4)C2)[C@H](c2ccccc2)C3)CCCC1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.812 1.000 0.463 native_similarity final_rank_score -21.5197 -0.430926 19 1 Pose
OSA_Lib_374
Cc1ccc(S(=O)(=O)N2CC[C@]3(N4CCOCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)cc1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.810 1.000 0.458 native_similarity final_rank_score -19.1898 -0.570791 14 2 Pose
OSA_Lib_305
[H][N@+]1(Cc2ccncc2)C[C@H]2[C@H](c3ccccc3)C[C@](N3CCCC3)(C[C@H]2c2ccccc2)C1
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.809 1.000 0.455 native_similarity final_rank_score -17.4655 -0.574805 15 0 Pose
OSA_Lib_305
[H][N@+]1(Cc2ccncc2)C[C@H]2[C@H](c3ccccc3)C[C@](N3CCCC3)(C[C@H]2c2ccccc2)C1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.809 1.000 0.453 native_similarity final_rank_score -16.5686 -0.561199 15 2 Pose
OSA_Lib_319
[H][N+]1([H])C[C@H]2[C@@H](c3ccc(C)cc3)C[C@](N3CCCC3)(C[C@H]2c2ccc(C)cc2)C1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.807 1.000 0.450 native_similarity final_rank_score -22.2548 -0.758158 18 1 Pose
OSA_Lib_374
[H][N+]1([C@@]23CCN(S(=O)(=O)c4ccc(C)cc4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCOCC1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.807 1.000 0.450 native_similarity final_rank_score -17.3032 -0.527309 13 0 Pose
OSA_Lib_35
[H][N+](C)(C)[C@]12C[C@@H](OC(=O)c3ccccc3)[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.807 1.000 0.450 native_similarity final_rank_score -14.5055 -0.513246 13 1 Pose
OSA_Lib_399
[H]O[C@]1(C)C[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
 0.806 0.998 0.450 native_similarity final_rank_score -23.5083 -0.786629 13 3 Pose
OSA_Lib_314
[H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H](CN(C(=O)CN4C=CC(N5CCCC5)=CC4(C)C)C2)[C@H](c2ccccc2)C3)CCCC1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.806 1.000 0.445 native_similarity final_rank_score -18.8091 -0.481418 21 0 Pose
OSA_Lib_311
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H](CN(C(=O)c4ccc(CN5C=CC(N6CCCCC6)=CC5(C)C)cc4)C2)[C@H](c2ccccc2)C3)CCCC1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.805 1.000 0.443 native_similarity final_rank_score -17.5272 -0.442094 14 1 Pose
OSA_Lib_378
[H][N+](C)(C)[C@]12CC[N@@+]([H])(CC(=O)OCC)[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.805 0.996 0.450 native_similarity final_rank_score -16.3324 -0.556275 13 1 Pose
OSA_Lib_306
[H][N@@+]1(Cc2cccnc2)C[C@H]2[C@@H](c3ccccc3)C[C@](N3CCCC3)(C[C@H]2c2ccccc2)C1
 T13
native IFP available
 T13
dockmulti_91311c650f2e_T13
 0.805 1.000 0.442 native_similarity final_rank_score -18.3364 -0.616941 16 2 Pose
OSA_Lib_301
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3ccc(N([H])[H])cc3)(C[C@@H]2c2ccccc2)C1
 T14
native IFP available
 T14
dockmulti_91311c650f2e_T14
 0.804 1.000 0.440 native_similarity final_rank_score -19.9277 -0.716963 13 5 Pose
OSA_Lib_370
[H][N+]1([C@@]23CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.803 1.000 0.437 native_similarity final_rank_score -18.8965 -0.519651 14 1 Pose
OSA_Lib_318
[H][N+]1([H])C[C@H]2[C@@H](c3ccc(C)cc3)C[C@]([N+]3([H])CCCCC3)(C[C@H]2c2ccc(C)cc2)C1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.803 1.000 0.437 native_similarity final_rank_score -21.7903 -0.708898 14 2 Pose
OSA_Lib_371
[H][N+](C)(C)[C@]12CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.803 1.000 0.437 native_similarity final_rank_score -15.9889 -0.463337 14 1 Pose
OSA_Lib_313
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H](CN(C(=O)CN4C=CC(N5CCCCC5)=CC4(C)C)C2)[C@H](c2ccccc2)C3)CCCC1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.802 1.000 0.434 native_similarity final_rank_score -14.0961 -0.465857 19 0 Pose
OSA_Lib_37
[H][N+]1([C@]23C[C@H](OC(=O)c4ccncc4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCC1
 T18
native IFP available
 T18
dockmulti_91311c650f2e_T18
 0.801 1.000 0.431 native_similarity final_rank_score -7.68424 -0.396174 8 1 Pose
OSA_Lib_316
[H]N1C[C@H]2[C@H](c3ccccc3)C[C@](N(C)Cc3ccc(C[N+]([H])([H])[H])cc3)(C[C@H]2c2ccccc2)C1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.801 1.000 0.431 native_similarity final_rank_score -21.9542 -0.68512 17 2 Pose
OSA_Lib_316
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3ccc(C[N+]([H])([H])[H])cc3)(C[C@H]2c2ccccc2)C1
 T18
native IFP available
 T18
dockmulti_91311c650f2e_T18
 0.800 0.963 0.497 native_similarity final_rank_score -20.3633 -0.713041 12 2 Pose
OSA_Lib_372
[H][N+]1([C@]23CCN(S(=O)(=O)c4ccc(C)cc4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCCC1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.799 1.000 0.425 native_similarity final_rank_score -17.6269 -0.579164 15 0 Pose
OSA_Lib_399
[H]O[C@]1(C)C[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
 0.798 0.994 0.433 native_similarity final_rank_score -21.7622 -0.73055 12 1 Pose
OSA_Lib_3
[H][N+]1([C@@]23CC[N@+]([H])(C)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.797 1.000 0.419 native_similarity final_rank_score -19.8182 -0.701331 13 0 Pose
OSA_Lib_398
[H]O[C@]1(CC(=O)OCC)C[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
 0.797 1.000 0.419 native_similarity final_rank_score -21.9567 -0.68996 13 3 Pose
OSA_Lib_376
[H]OCC[N@+]1([H])CC[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
 0.797 1.000 0.419 native_similarity final_rank_score -18.6025 -0.690455 13 2 Pose
OSA_Lib_315
[H]N1C[C@H]2[C@H](c3ccccc3)C[C@](N(C)Cc3ccc(C[N+]4([H])CCCC4)cc3)(C[C@H]2c2ccccc2)C1
 T18
native IFP available
 T18
dockmulti_91311c650f2e_T18
 0.797 1.000 0.419 native_similarity final_rank_score -17.1169 -0.47819 13 2 Pose
OSA_Lib_302
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3ccncc3)(C[C@H]2c2ccccc2)C1
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.796 1.000 0.418 native_similarity final_rank_score -20.1903 -0.620809 11 2 Pose
OSA_Lib_314
[H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H](CN(C(=O)CN4C=CC(N5CCCC5)=CC4(C)C)C2)[C@H](c2ccccc2)C3)CCCC1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.795 1.000 0.414 native_similarity final_rank_score -16.9511 -0.465833 16 1 Pose
OSA_Lib_306
[H][N@@+]1(Cc2cccnc2)C[C@H]2[C@@H](c3ccccc3)C[C@](N3CCCC3)(C[C@H]2c2ccccc2)C1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.793 1.000 0.410 native_similarity final_rank_score -14.1426 -0.431323 11 1 Pose
OSA_Lib_313
[H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H](CN(C(=O)CN4C=CC(N5CCCCC5)=CC4(C)C)C2)[C@H](c2ccccc2)C3)CCCC1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.793 0.993 0.421 native_similarity final_rank_score -22.904 -0.562716 18 0 Pose
OSA_Lib_304
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3ccccn3)(C[C@H]2c2ccccc2)C1
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.793 1.000 0.408 native_similarity final_rank_score -20.231 -0.642742 12 1 Pose
OSA_Lib_301
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3ccc(N([H])[H])cc3)(C[C@H]2c2ccccc2)C1
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.793 1.000 0.408 native_similarity final_rank_score -22.8143 -0.70206 12 2 Pose
OSA_Lib_311
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H](CN(C(=O)c4ccc(CN5C=CC(N6CCCCC6)=CC5(C)C)cc4)C2)[C@H](c2ccccc2)C3)CCCC1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.793 1.000 0.408 native_similarity final_rank_score -24.0733 -0.498436 14 1 Pose
OSA_Lib_36
[H][N+](C)(C)[C@]12C[C@H](OC(=O)c3ccccc3)[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.792 1.000 0.405 native_similarity final_rank_score -13.1047 -0.65692 17 1 Pose
OSA_Lib_376
[H]OCC[N@+]1([H])CC[C@]2(N(C)C)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.790 0.987 0.425 native_similarity final_rank_score -16.1979 -0.651911 15 2 Pose
OSA_Lib_371
CN(C)[C@]12CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.789 1.000 0.397 native_similarity final_rank_score -19.7157 -0.55363 15 0 Pose
OSA_Lib_33
[H][N+]1([C@]23C[C@H](OC(=O)c4ccc(Cl)cc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.789 1.000 0.397 native_similarity final_rank_score -16.4261 -0.473487 15 0 Pose
OSA_Lib_301
[H]N1C[C@@H]2[C@@H](c3ccccc3)C[C@@]([N@@+]([H])(C)Cc3ccc(N([H])[H])cc3)(C[C@H]2c2ccccc2)C1
 T18
native IFP available
 T18
dockmulti_91311c650f2e_T18
 0.789 1.000 0.397 native_similarity final_rank_score -16.9117 -0.529228 15 3 Pose
OSA_Lib_307
[H][N@@+]1(Cc2ccccn2)C[C@@H]2[C@@H](c3ccccc3)C[C@@](N3CCCC3)(C[C@H]2c2ccccc2)C1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.789 1.000 0.396 native_similarity final_rank_score -20.2985 -0.637307 18 1 Pose
OSA_Lib_303
[H]N1C[C@H]2[C@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3cccnc3)(C[C@H]2c2ccccc2)C1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.787 0.997 0.397 native_similarity final_rank_score -21.3808 -0.709035 15 2 Pose
OSA_Lib_370
[H][N+]1([C@@]23CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 T11
native IFP available
 T11
dockmulti_91311c650f2e_T11
 0.786 1.000 0.389 native_similarity final_rank_score -13.636 -0.387621 10 1 Pose
OSA_Lib_327
[H]N([H])c1ccc([C@@H]2C[C@]3(N4CCCC4)C[C@@H](c4ccccc4)[C@H]2C[N+]([H])([H])C3)cc1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.786 1.000 0.388 native_similarity final_rank_score -22.661 -0.832883 13 4 Pose
OSA_Lib_370
[H][N+]1([C@]23CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.785 1.000 0.386 native_similarity final_rank_score -20.7679 -0.589374 18 0 Pose
OSA_Lib_329
[H][N+]1([H])CC[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3Cl)[C@H]1[C@H](c1ccccc1Cl)C2
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.785 0.998 0.388 native_similarity final_rank_score -19.3573 -0.754838 13 3 Pose
OSA_Lib_304
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3ccccn3)(C[C@H]2c2ccccc2)C1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.784 0.992 0.397 native_similarity final_rank_score -19.154 -0.644587 15 2 Pose
OSA_Lib_377
[H][N+]1([C@]23CC[N@@+]([H])(CC(=O)OCC)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCC1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.782 1.000 0.378 native_similarity final_rank_score -16.1259 -0.468958 14 0 Pose
OSA_Lib_395
[H]OCC[C@]1(O[H])C[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
 0.782 1.000 0.378 native_similarity final_rank_score -18.4878 -0.690875 14 4 Pose
OSA_Lib_394
[H]OCC[C@]1(O[H])C[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
 0.782 1.000 0.378 native_similarity final_rank_score -18.8624 -0.674609 14 3 Pose
OSA_Lib_329
[H][N+]1([H])CC[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3Cl)[C@H]1[C@H](c1ccccc1Cl)C2
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.780 1.000 0.373 native_similarity final_rank_score -19.4189 -0.722492 12 2 Pose
OSA_Lib_378
[H][N+](C)(C)[C@]12CC[N@@+]([H])(CC(=O)OCC)[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.780 1.000 0.373 native_similarity final_rank_score -20.1556 -0.681769 12 3 Pose
OSA_Lib_379
[H][N+]1([H])CC[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
 0.780 1.000 0.373 native_similarity final_rank_score -19.4926 -0.689776 12 1 Pose
OSA_Lib_332
[H][N+]1([H])C[C@@H]2[C@H](c3ccccc3)C[C@@](N3CCCC3)(C[C@H]2c2ccc(Cl)cc2)C1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.780 1.000 0.373 native_similarity final_rank_score -22.6782 -0.826961 12 2 Pose
OSA_Lib_328
[H][N+]1([H])C[C@H]2[C@H](c3ccccc3)C[C@](N3CCCC3)(C[C@H]2c2ccc(Cl)cc2)C1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.780 1.000 0.373 native_similarity final_rank_score -24.9176 -0.916786 12 2 Pose
OSA_Lib_313
[H][N+]1([C@]23C[C@@H](c4ccccc4)[C@H](CN(C(=O)CN4C=CC(N5CCCCC5)=CC4(C)C)C2)[C@H](c2ccccc2)C3)CCCC1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.779 1.000 0.368 native_similarity final_rank_score -20.4281 -0.460232 15 0 Pose
OSA_Lib_33
[H][N+]1([C@@]23C[C@H](OC(=O)c4ccc(Cl)cc4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.777 1.000 0.363 native_similarity final_rank_score -19.7602 -0.524399 16 0 Pose
OSA_Lib_335
[H]N1CC[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
 0.777 1.000 0.362 native_similarity final_rank_score -21.3726 -0.826996 13 2 Pose
OSA_Lib_326
[H]N([H])c1ccc([C@@H]2C[C@@]3(N4CCCC4)C[C@@H](c4ccccc4)[C@@H]2C[N+]([H])([H])C3)cc1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.777 1.000 0.362 native_similarity final_rank_score -28.4166 -1.02551 13 5 Pose
OSA_Lib_316
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@](N(C)Cc3ccc(C[N+]([H])([H])[H])cc3)(C[C@@H]2c2ccccc2)C1
 T14
native IFP available
 T14
dockmulti_91311c650f2e_T14
 0.776 1.000 0.359 native_similarity final_rank_score -19.4429 -0.64685 16 3 Pose
OSA_Lib_316
[H][N+]([H])([H])Cc1ccc(CN(C)[C@]23C[C@@H](c4ccccc4)[C@H](C[N+]([H])([H])C2)[C@H](c2ccccc2)C3)cc1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.773 1.000 0.352 native_similarity final_rank_score -19.6554 -0.61829 17 1 Pose
OSA_Lib_303
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3cccnc3)(C[C@@H]2c2ccccc2)C1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.773 1.000 0.352 native_similarity final_rank_score -21.5858 -0.729517 17 1 Pose
OSA_Lib_330
[H]N1CC[C@]2([N+]3([H])CCCC3)C[C@@H](c3ccccc3Cl)[C@H]1[C@H](c1ccccc1Cl)C2
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.772 1.000 0.350 native_similarity final_rank_score -18.7074 -0.690521 11 0 Pose
OSA_Lib_304
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3ccccn3)(C[C@H]2c2ccccc2)C1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.769 0.960 0.414 native_similarity final_rank_score -17.4925 -0.659438 16 1 Pose
OSA_Lib_332
[H][N+]1([H])C[C@@H]2[C@H](c3ccccc3)C[C@@]([N+]3([H])CCCC3)(C[C@H]2c2ccc(Cl)cc2)C1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.769 1.000 0.340 native_similarity final_rank_score -21.2045 -0.755433 12 2 Pose
OSA_Lib_380
[H][N+]1([H])CC[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
 0.769 1.000 0.340 native_similarity final_rank_score -20.2298 -0.832712 12 2 Pose
OSA_Lib_322
[H][N+]1([H])C[C@H]2[C@H](c3ccccc3Cl)C[C@]([N+]3([H])CCCC3)(C[C@H]2c2ccccc2Cl)C1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.769 1.000 0.340 native_similarity final_rank_score -22.0384 -0.796786 12 2 Pose
OSA_Lib_334
[H][N+]1([H])CC[C@]2(N3CCCC3)C[C@@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.769 1.000 0.340 native_similarity final_rank_score -18.4854 -0.718367 12 1 Pose
OSA_Lib_323
[H][N+]1([H])C[C@H]2[C@H](c3ccccc3Cl)C[C@](N(C)C)(C[C@H]2c2ccccc2Cl)C1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.769 1.000 0.340 native_similarity final_rank_score -22.7501 -0.888412 12 3 Pose
OSA_Lib_317
[H][N+]1([H])C[C@H]2[C@H](c3ccc(F)cc3)C[C@](N3CCCC3)(C[C@H]2c2ccc(F)cc2)C1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.769 1.000 0.340 native_similarity final_rank_score -22.1922 -0.787405 12 3 Pose
OSA_Lib_306
[H][N@@+]1(Cc2cccnc2)C[C@H]2[C@@H](c3ccccc3)C[C@](N3CCCC3)(C[C@H]2c2ccccc2)C1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.766 1.000 0.331 native_similarity final_rank_score -21.621 -0.63422 13 3 Pose
OSA_Lib_18
[H][N+]1([H])CC[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
 0.766 1.000 0.331 native_similarity final_rank_score -20.1405 -0.832641 13 2 Pose
OSA_Lib_326
[H]N([H])c1ccc([C@@H]2C[C@@]3([N+]4([H])CCCC4)C[C@@H](c4ccccc4)[C@@H]2C[N+]([H])([H])C3)cc1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.766 1.000 0.331 native_similarity final_rank_score -21.5277 -0.885815 13 4 Pose
OSA_Lib_379
[H]N1CC[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
 0.766 1.000 0.331 native_similarity final_rank_score -19.0574 -0.675432 13 1 Pose
OSA_Lib_328
[H][N+]1([H])C[C@H]2[C@H](c3ccccc3)C[C@]([N+]3([H])CCCC3)(C[C@H]2c2ccc(Cl)cc2)C1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.766 1.000 0.331 native_similarity final_rank_score -21.2523 -0.843217 13 2 Pose
OSA_Lib_303
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3cccnc3)(C[C@H]2c2ccccc2)C1
 T11
native IFP available
 T11
dockmulti_91311c650f2e_T11
 0.764 1.000 0.327 native_similarity final_rank_score -18.0455 -0.649203 17 1 Pose
OSA_Lib_380
[H][N+]1([H])CC[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
 0.764 1.000 0.326 native_similarity final_rank_score -19.4178 -0.764264 11 2 Pose
OSA_Lib_321
[H][N+]1([H])C[C@H]2[C@@H](c3ccccc3Cl)C[C@](N3CCCCC3)(C[C@H]2c2ccccc2Cl)C1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.763 1.000 0.322 native_similarity final_rank_score -22.3534 -0.81257 14 3 Pose
OSA_Lib_384
[H]O[C@H]1C[C@]2(N3CCOCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.763 1.000 0.322 native_similarity final_rank_score -18.4299 -0.844094 14 3 Pose
OSA_Lib_315
[H][N+]1([H])C[C@@H]2[C@@H](c3ccccc3)C[C@@](N(C)Cc3ccc(CN4CCCC4)cc3)(C[C@H]2c2ccccc2)C1
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.762 1.000 0.320 native_similarity final_rank_score -19.8301 -0.60843 17 1 Pose
OSA_Lib_370
[H][N+]1([C@]23CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCCC1
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.754 1.000 0.298 native_similarity final_rank_score -20.3075 -0.545869 11 1 Pose