FAIRMol

OSA_Lib_50

ID 3113

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (32)
2D structure

SMILES: CN1CC[NH+](CC(=O)N[C@H]2C[C@]3([NH+]4CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1

Formula: C32H46N4O+2 | MW: 502.7470000000002

LogP: 1.490400000000004 | TPSA: 41.22

HBA/HBD: 2/3 | RotB: 6

InChIKey: RDNNQBIJCSTXLF-DJTHVEMKSA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator P-gp efflux flag

Functional group

Carbonyl Amide Secondary amine Tertiary amine

Ring system

Benzene ×2 Piperazine Piperidine Cyclohexane ×3 Pipecolinyl ring Hexahydropyrimidine Tetrahydropyrimidine
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.440853-
DOCK_BASE_INTER_RANK-0.441551-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK4.434400-
DOCK_FINAL_RANK4.446772-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL581-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.710136-
DOCK_MAX_CLASH_OVERLAP0.710095-
DOCK_POSE_COUNT32-
DOCK_PRE_RANK3.607546-
DOCK_PRE_RANK3.569969-
DOCK_PRIMARY_POSE_ID42803-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:GLU18;A:ILE106;A:LEU17;A:MET113;A:SER109;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSA:GLU18;A:ILE106;A:LEU17;A:MET113;A:SER109;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDO=C(C[NH+]1CCNCC1)NC1CC2([NH+]3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCAFFOLDO=C(C[NH+]1CCNCC1)NC1CC2([NH+]3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-20.520500-
DOCK_SCORE-20.304900-
DOCK_SCORE_INTER-16.311600-
DOCK_SCORE_INTER-16.337400-
DOCK_SCORE_INTER_KCAL-3.895960-
DOCK_SCORE_INTER_KCAL-3.902123-
DOCK_SCORE_INTER_NORM-0.440853-
DOCK_SCORE_INTER_NORM-0.441551-
DOCK_SCORE_INTRA-4.208910-
DOCK_SCORE_INTRA-3.967490-
DOCK_SCORE_INTRA_KCAL-1.005281-
DOCK_SCORE_INTRA_KCAL-0.947619-
DOCK_SCORE_INTRA_NORM-0.113754-
DOCK_SCORE_INTRA_NORM-0.107230-
DOCK_SCORE_KCAL-4.901239-
DOCK_SCORE_KCAL-4.849744-
DOCK_SCORE_NORM-0.554608-
DOCK_SCORE_NORM-0.548781-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC32H46N4O+2-
DOCK_SOURCE_FORMULAC32H46N4O+2-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP1.490400-
DOCK_SOURCE_LOGP1.490400-
DOCK_SOURCE_MW502.747000-
DOCK_SOURCE_MW502.747000-
DOCK_SOURCE_NAMEOSA_Lib_50-
DOCK_SOURCE_NAMEOSA_Lib_51-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA41.220000-
DOCK_SOURCE_TPSA41.220000-
DOCK_STRAIN_DELTA25.780887-
DOCK_STRAIN_DELTA26.613392-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT18-
DOCK_TARGETT18-
EXACT_MASS502.36606493218Da
FORMULAC32H46N4O+2-
HBA2-
HBD3-
LOGP1.490400000000004-
MOL_WEIGHT502.7470000000002g/mol
QED_SCORE0.5604536540451696-
ROTATABLE_BONDS6-
TPSA41.22A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T18 T18 dockmulti_91311c650f2e_T18 32
native pose available
 4.434399708298901 -20.5205 9 0.69 - Best pose
T18 — T18 32 poses · report dockmulti_91311c650f2e_T18
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
700 4.434399708298901 -0.440853 -20.5205 3 9 9 0.69 - - - - no geometry warning; 17 clashes; 2 protein contact clashes; high strain Δ 25.8 Open pose
698 4.4368232763636195 -0.434056 -17.2529 3 10 8 0.62 - - - - no geometry warning; 16 clashes; 2 protein contact clashes; high strain Δ 23.8 Open pose
716 4.446772483961738 -0.441551 -20.3049 3 9 9 0.69 - - - - no geometry warning; 17 clashes; 2 protein contact clashes; high strain Δ 26.6 Open pose
720 5.428016411326446 -0.450633 -20.2129 1 11 9 0.69 - - - - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 23.4 Open pose
722 6.2817982680439854 -0.406605 -15.5419 4 14 8 0.62 - - - - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 29.5 Open pose
706 6.479553994859743 -0.500359 -17.7715 3 14 8 0.62 - - - - no geometry warning; 19 clashes; 7 protein contact clashes; high strain Δ 28.1 Open pose
699 53.74701648422326 -0.440202 -15.5004 3 9 9 0.69 - - - - no geometry warning; 17 clashes; 2 protein contact clashes; high strain Δ 28.7 Open pose
714 53.871972273746714 -0.441402 -17.7741 3 9 7 0.54 - - - - no geometry warning; 16 clashes; 3 protein contact clashes; high strain Δ 24.9 Open pose
718 54.12352542440151 -0.439416 -17.1131 4 8 8 0.62 - - - - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 49.2 Open pose
713 54.37936159596537 -0.382534 -13.8746 1 9 7 0.54 - - - - no geometry warning; 16 clashes; 4 protein contact clashes Open pose
703 54.55156572076351 -0.442882 -16.6439 3 8 8 0.62 - - - - no geometry warning; 17 clashes; 5 protein contact clashes Open pose
715 54.940777274497634 -0.459239 -18.9274 1 11 10 0.77 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
696 55.41791887936695 -0.431634 -18.7593 2 10 8 0.62 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
704 56.043732122488876 -0.386995 -17.2695 0 10 10 0.77 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
717 56.10748831786124 -0.440051 -16.7769 3 10 10 0.77 - - - - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
702 56.11670143295811 -0.469928 -15.9815 3 12 8 0.62 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
708 56.408200058961036 -0.589991 -22.5839 2 13 8 0.62 - - - - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
697 56.64994408018695 -0.433465 -15.2132 2 16 10 0.77 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
725 56.76064640329958 -0.436664 -16.0057 4 13 7 0.54 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
719 57.08081617749691 -0.554994 -20.1442 4 13 8 0.62 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
707 57.3205189036107 -0.439545 -15.6015 3 13 8 0.62 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
709 57.44302069286292 -0.48618 -16.9282 4 13 7 0.54 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
726 57.76878959591952 -0.602946 -19.6218 4 13 8 0.62 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
724 57.78665354697887 -0.604738 -23.0763 4 13 8 0.62 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
711 57.85694566887058 -0.618699 -21.2571 4 13 8 0.62 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
710 57.983066089647295 -0.600115 -19.5348 4 13 8 0.62 - - - - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
721 58.02715532265201 -0.529426 -18.9597 5 14 7 0.54 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
727 58.22290579929141 -0.59042 -19.151 4 13 8 0.62 - - - - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
705 58.3507562208121 -0.525202 -19.0993 5 14 7 0.54 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
701 58.73514723674112 -0.370763 -14.6285 3 12 7 0.54 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
723 58.748910125221784 -0.382252 -14.9209 4 13 8 0.62 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
712 59.449004160502156 -0.432188 -18.89 1 9 9 0.69 - - - - yes excluded; geometry warning; 17 clashes; 3 protein clashes Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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⚗ AI Structural Analysis

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