FAIRMol

OSA_Lib_189

ID 2639

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (24)
2D structure

SMILES: CN1CC[NH+]([C@@]23C[C@H](c4ccccc4)[C@@H]([C@H](NC(=O)CN4CCCC4)C2)[C@H](c2ccccc2)C3)CC1

Formula: C31H43N4O+ | MW: 487.7120000000002

LogP: 2.517400000000003 | TPSA: 40.02

HBA/HBD: 3/2 | RotB: 6

InChIKey: JMEBOTPBYJXUEW-LPOYZYTQSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Cyclohexane Clear highlight

Bio motif

Peptide backbone Hinge binder (C=O-NH) Hinge binder (NH-C=O) Proline-like ring H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic ×2 Metal chelator Retro-amide P-gp efflux flag ×2

Functional group

Carbonyl Amide Secondary amine Tertiary amine ×2

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.454554-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK4.549124-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER861-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.713771-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK3.529104-
DOCK_PRIMARY_POSE_ID32592-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:ASN245;B:GLY214;B:GLY215;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:SER86;B:TYR210;B:VAL88-
DOCK_SCAFFOLDO=C(CN1CCCC1)NC1CC2([NH+]3CCNCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-17.375400-
DOCK_SCORE_INTER-16.363900-
DOCK_SCORE_INTER_KCAL-3.908452-
DOCK_SCORE_INTER_NORM-0.454554-
DOCK_SCORE_INTRA-1.011420-
DOCK_SCORE_INTRA_KCAL-0.241574-
DOCK_SCORE_INTRA_NORM-0.028095-
DOCK_SCORE_KCAL-4.150045-
DOCK_SCORE_NORM-0.482649-
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_T15_top1000.sdf-
DOCK_SOURCE_FORMULAC31H43N4O+-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP2.517400-
DOCK_SOURCE_MW487.712000-
DOCK_SOURCE_NAMEOSA_Lib_189-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA40.020000-
DOCK_STRAIN_DELTA29.000342-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
EXACT_MASS487.34313841608997Da
FORMULAC31H43N4O+-
HBA3-
HBD2-
LOGP2.517400000000003-
MOL_WEIGHT487.7120000000002g/mol
QED_SCORE0.6579890374398978-
ROTATABLE_BONDS6-
TPSA40.02A^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
T15 T15 dockmulti_91311c650f2e_T15 24
native pose available
 4.549124310194399 -17.3754 11 0.85 - Best pose
T15 — T15 24 poses · report dockmulti_91311c650f2e_T15
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
1750 4.549124310194399 -0.454554 -17.3754 1 16 11 0.85 - - - - no geometry warning; 15 clashes; 3 protein contact clashes; high strain Δ 29.0 Open pose
1734 5.159318347464698 -0.409361 -15.6456 4 13 8 0.62 - - - - no geometry warning; 14 clashes; 2 protein contact clashes; high strain Δ 43.8 Open pose
1744 5.400493994608549 -0.747845 -27.172 3 17 9 0.69 - - - - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 23.1 Open pose
1745 5.799879424594348 -0.668048 -29.0037 6 17 11 0.85 - - - - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 27.2 Open pose
1748 5.802759967331664 -0.699751 -26.8366 1 18 12 0.92 - - - - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 36.8 Open pose
1755 6.288335311430018 -0.486936 -19.2941 0 15 11 0.85 - - - - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 52.4 Open pose
1738 6.55797420260521 -0.662919 -23.1542 2 15 10 0.77 - - - - no geometry warning; 17 clashes; 8 protein contact clashes; high strain Δ 30.4 Open pose
1743 6.8349664681010385 -0.668831 -23.3093 2 16 9 0.69 - - - - no geometry warning; 15 clashes; 10 protein contact clashes; high strain Δ 34.1 Open pose
1737 6.994299533186474 -0.55155 -20.9084 2 17 11 0.85 - - - - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 31.4 Open pose
1754 54.41417190368244 -0.563948 -19.3968 0 17 10 0.77 - - - - no geometry warning; 16 clashes; 5 protein contact clashes Open pose
1749 54.66331612814048 -0.562637 -18.0666 3 17 10 0.77 - - - - no geometry warning; 17 clashes; 5 protein contact clashes Open pose
1741 55.5742617606956 -0.634082 -22.0522 3 17 11 0.85 - - - - no geometry warning; 17 clashes; 9 protein contact clashes Open pose
1747 56.29890802378684 -0.59741 -24.2087 2 16 12 0.92 - - - - no geometry warning; 14 clashes; 13 protein contact clashes Open pose
1739 56.0926910611327 -0.478569 -17.926 1 13 8 0.62 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1732 56.271956037951966 -0.638314 -26.248 2 17 11 0.85 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1746 56.62648634891735 -0.589119 -21.9972 4 17 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1736 56.73709236559658 -0.555132 -23.2531 2 17 12 0.92 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1751 57.22049272160801 -0.462135 -15.3401 0 13 8 0.62 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1735 57.736923776586636 -0.482152 -16.272 3 13 8 0.62 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
1742 57.98492358565465 -0.631525 -21.5916 5 15 11 0.85 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
1740 58.00431141610378 -0.696224 -24.6621 4 13 10 0.77 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1733 58.79196557941479 -0.542659 -15.9871 2 18 12 0.92 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
1752 59.024205361334936 -0.662945 -19.2954 2 18 12 0.92 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
1753 60.30488189225299 -0.558482 -18.4333 1 17 11 0.85 - - - - yes excluded; geometry warning; 16 clashes; 3 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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