FAIRMol

OSA_Lib_50

ID 662

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (16)
2D structure

SMILES: C[NH+]1CCN(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-DCSIOKMVSA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Hinge binder (C=O-NH) Clear highlight

Bio motif

Peptide backbone 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 Retro-amide 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-0.633659-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENT_ID2-
DOCK_FINAL_RANK5.746295-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.712390-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK4.378933-
DOCK_PRIMARY_POSE_ID4156-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_RESIDUE_CONTACTSA:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:THR83;A:TRP47;A:VAL156;A:VAL49;A:VAL87-
DOCK_SCAFFOLDO=C(CN1CC[NH2+]CC1)NC1CC2([NH+]3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-23.741500-
DOCK_SCORE_INTER-23.445400-
DOCK_SCORE_INTER_KCAL-5.599840-
DOCK_SCORE_INTER_NORM-0.633659-
DOCK_SCORE_INTRA-0.296153-
DOCK_SCORE_INTRA_KCAL-0.070735-
DOCK_SCORE_INTRA_NORM-0.008004-
DOCK_SCORE_KCAL-5.670562-
DOCK_SCORE_NORM-0.641663-
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_T03_top1000.sdf-
DOCK_SOURCE_FORMULAC32H46N4O+2-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP1.490400-
DOCK_SOURCE_MW502.747000-
DOCK_SOURCE_NAMEOSA_Lib_50-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA41.220000-
DOCK_STRAIN_DELTA34.789363-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
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
T03 T03 dockmulti_91311c650f2e_T03 16
native pose available
 5.746295082926722 -23.7415 14 0.70 - Best pose
T03 — T03 16 poses · report dockmulti_91311c650f2e_T03
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
838 5.746295082926722 -0.633659 -23.7415 1 18 14 0.70 0.00 0.00 0.00 - no geometry warning; 19 clashes; 3 protein contact clashes; high strain Δ 34.8 Open pose
846 6.228836469128684 -0.665054 -22.3963 1 21 17 0.85 0.00 0.00 0.00 - no geometry warning; 21 clashes; 4 protein contact clashes; high strain Δ 33.6 Open pose
839 6.278877418186959 -0.630413 -22.2368 0 21 16 0.80 0.00 0.00 0.00 - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 38.3 Open pose
837 54.50402717537393 -0.61119 -23.4132 1 20 16 0.80 0.00 0.00 0.00 - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 54.7 Open pose
845 55.39038238999504 -0.668459 -27.5837 1 19 15 0.75 0.00 0.00 0.00 - no geometry warning; 17 clashes; 8 protein contact clashes Open pose
835 55.58333334181339 -0.67306 -24.6555 2 19 18 0.90 0.00 0.00 0.00 - no geometry warning; 20 clashes; 7 protein contact clashes Open pose
848 55.60494141037207 -0.65039 -22.9969 1 16 14 0.70 0.00 0.00 0.00 - no geometry warning; 17 clashes; 9 protein contact clashes Open pose
833 55.79342338456338 -0.660432 -24.3608 0 15 11 0.55 0.00 0.00 0.00 - no geometry warning; 17 clashes; 10 protein contact clashes Open pose
841 55.885010971957115 -0.582837 -22.3624 2 19 15 0.75 0.00 0.00 0.00 - no geometry warning; 18 clashes; 9 protein contact clashes Open pose
844 56.21962285007319 -0.666799 -22.8698 1 16 14 0.70 0.00 0.00 0.00 - no geometry warning; 17 clashes; 11 protein contact clashes Open pose
842 57.14577171923913 -0.61889 -22.7723 1 18 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
834 57.18630119595892 -0.605467 -27.3099 1 14 11 0.55 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
840 58.14268712580174 -0.62168 -21.774 0 21 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
847 59.013361746090695 -0.679696 -24.0484 2 13 10 0.50 0.14 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
836 59.589240734367785 -0.572322 -24.6522 1 14 12 0.60 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 3 protein clashes Open pose
843 60.850392885450226 -0.603725 -15.3959 1 20 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 21 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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