FAIRMol

OSA_Lib_178

ID 2923

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (20)
2D structure

SMILES: C[NH+]1CCN([C@]23CC[N@@H+](CCC[NH+]4CCCCC4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1

Formula: C33H51N4+3 | MW: 503.7990000000002

LogP: 1.0330000000000055 | TPSA: 16.560000000000002

HBA/HBD: 1/3 | RotB: 7

InChIKey: ZLHFKUBQDTULIC-NTCBOEBKSA-Q

Recognized patterns

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

Bio motif

H-bond acceptor N H-bond donor ×3 Gatekeeper aromatic ×2 P-gp efflux flag

Functional group

Tertiary amine

Ring system

Benzene ×2 Piperazine Piperidine Cyclohexane Pipecolinyl ring Azepane ×2 Hexahydropyrimidine Tetrahydropyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.551835-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK4.839655-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.615026-
DOCK_POSE_COUNT20-
DOCK_PRE_RANK4.026109-
DOCK_PRIMARY_POSE_ID36293-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA90;A:ARG74;A:ASN91;A:GLY214;A:GLY215;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88-
DOCK_SCAFFOLDc1ccc(C2CC3(N4CC[NH2+]CC4)CC[NH+](CCC[NH+]4CCCCC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-19.101000-
DOCK_SCORE_INTER-20.417900-
DOCK_SCORE_INTER_KCAL-4.876734-
DOCK_SCORE_INTER_NORM-0.551835-
DOCK_SCORE_INTRA1.316960-
DOCK_SCORE_INTRA_KCAL0.314551-
DOCK_SCORE_INTRA_NORM0.035594-
DOCK_SCORE_KCAL-4.562197-
DOCK_SCORE_NORM-0.516242-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC33H51N4+3-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP1.033000-
DOCK_SOURCE_MW503.799000-
DOCK_SOURCE_NAMEOSA_Lib_178-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA16.560000-
DOCK_STRAIN_DELTA25.559100-
DOCK_STRAIN_OK0-
DOCK_TARGETT16-
EXACT_MASS503.40972689227004Da
FORMULAC33H51N4+3-
HBA1-
HBD3-
LOGP1.0330000000000055-
MOL_WEIGHT503.7990000000002g/mol
QED_SCORE0.5146447834731146-
ROTATABLE_BONDS7-
TPSA16.560000000000002A^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
T16 T16 dockmulti_91311c650f2e_T16 20
native pose available
 4.839654889046004 -19.101 8 0.67 - Best pose
T16 — T16 20 poses · report dockmulti_91311c650f2e_T16
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
1652 4.839654889046004 -0.551835 -19.101 1 15 8 0.67 - - - - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 25.6 Open pose
1662 5.611073803050881 -0.600087 -21.2186 1 18 11 0.92 - - - - no geometry warning; 16 clashes; 8 protein contact clashes; moderate strain Δ 19.9 Open pose
1653 5.704547399910274 -0.589223 -19.7517 3 15 8 0.67 - - - - no geometry warning; 17 clashes; 6 protein contact clashes; high strain Δ 25.4 Open pose
1664 5.74912763694489 -0.567307 -18.5674 1 19 10 0.83 - - - - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 27.6 Open pose
1659 6.09901795368957 -0.516567 -16.082 0 16 10 0.83 - - - - no geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 26.4 Open pose
1650 6.1329322210162704 -0.525718 -17.1786 1 16 10 0.83 - - - - no geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 37.7 Open pose
1667 6.281894944645065 -0.609327 -20.8736 2 19 11 0.92 - - - - no geometry warning; 17 clashes; 10 protein contact clashes; moderate strain Δ 18.7 Open pose
1663 6.285909428920542 -0.560802 -17.4709 1 17 10 0.83 - - - - no geometry warning; 17 clashes; 6 protein contact clashes; high strain Δ 38.8 Open pose
1666 6.383160319656371 -0.599833 -17.4415 2 16 8 0.67 - - - - no geometry warning; 17 clashes; 8 protein contact clashes; high strain Δ 29.6 Open pose
1655 54.95990492605696 -0.657173 -21.3562 2 16 8 0.67 - - - - no geometry warning; 18 clashes; 6 protein contact clashes Open pose
1648 54.97345910361898 -0.540116 -17.8096 2 14 10 0.83 - - - - no geometry warning; 16 clashes; 7 protein contact clashes Open pose
1654 55.10860525286232 -0.616527 -18.2869 2 18 11 0.92 - - - - no geometry warning; 16 clashes; 8 protein contact clashes Open pose
1657 55.434926219050524 -0.539713 -21.7743 0 15 10 0.83 - - - - no geometry warning; 16 clashes; 9 protein contact clashes Open pose
1660 55.452507567595624 -0.550792 -20.1177 2 13 8 0.67 - - - - no geometry warning; 16 clashes; 9 protein contact clashes Open pose
1649 56.15180666308462 -0.64851 -22.8524 2 18 11 0.92 - - - - no geometry warning; 17 clashes; 11 protein contact clashes Open pose
1665 56.37093134506532 -0.434534 -17.4134 1 12 7 0.58 - - - - no geometry warning; 18 clashes; 11 protein contact clashes Open pose
1661 57.603756585504414 -0.534954 -14.902 2 16 11 0.92 - - - - no geometry warning; 20 clashes; 14 protein contact clashes Open pose
1656 56.77282184422589 -0.59815 -20.978 2 14 10 0.83 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1658 57.15982817821381 -0.605368 -21.2394 2 15 9 0.75 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1651 58.60491201470839 -0.521966 -18.7655 0 14 10 0.83 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose

Heterocycles & Functional Groups

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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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