FAIRMol

OSA_Lib_20

ID 636

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

SMILES: CN1CCN(CCC(=O)N[C@H]2C[C@]3([NH+](C)C)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1

Formula: C30H43N4O+ | MW: 475.7010000000002

LogP: 2.373300000000003 | TPSA: 40.02

HBA/HBD: 3/2 | RotB: 7

InChIKey: LXESGNWTRDSHAI-AWYWNVKQSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor O Clear highlight

Bio motif

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

Functional group

Carbonyl Amide Secondary amine Tertiary amine ×2

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.697944-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENT_ID2-
DOCK_FINAL_RANK5.312649-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG481-
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:PRO501-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.719639-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK4.539755-
DOCK_PRIMARY_POSE_ID4061-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PRO50;A:PRO88;A:SER86;A:THR54;A:THR83;A:TRP47;A:TYR162;A:VAL30;A:VAL31;A:VAL49;A:VAL87-
DOCK_SCAFFOLDO=C(CCN1CCNCC1)NC1CC2CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-22.182800-
DOCK_SCORE_INTER-24.428100-
DOCK_SCORE_INTER_KCAL-5.834554-
DOCK_SCORE_INTER_NORM-0.697944-
DOCK_SCORE_INTRA2.245290-
DOCK_SCORE_INTRA_KCAL0.536279-
DOCK_SCORE_INTRA_NORM0.064151-
DOCK_SCORE_KCAL-5.298273-
DOCK_SCORE_NORM-0.633793-
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_FORMULAC30H43N4O+-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_LOGP2.373300-
DOCK_SOURCE_MW475.701000-
DOCK_SOURCE_NAMEOSA_Lib_20-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA40.020000-
DOCK_STRAIN_DELTA24.881573-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
EXACT_MASS475.34313841608997Da
FORMULAC30H43N4O+-
HBA3-
HBD2-
LOGP2.373300000000003-
MOL_WEIGHT475.7010000000002g/mol
QED_SCORE0.646090314771474-
ROTATABLE_BONDS7-
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
T03 T03 dockmulti_91311c650f2e_T03 16
native pose available
 5.312649088795534 -22.1828 16 0.80 - 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
743 5.312649088795534 -0.697944 -22.1828 0 20 16 0.80 0.00 0.00 0.00 - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 24.9 Open pose
735 5.358840675675725 -0.735058 -27.4357 1 18 16 0.80 0.00 0.00 0.00 - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 36.6 Open pose
742 5.8280697387163505 -0.639962 -19.6847 1 18 16 0.80 0.14 0.20 0.20 - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 33.6 Open pose
748 5.991231384420915 -0.536771 -17.2393 0 19 17 0.85 0.00 0.00 0.00 - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 35.9 Open pose
737 6.465642965761124 -0.600779 -24.3981 0 17 16 0.80 0.00 0.00 0.00 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 36.0 Open pose
733 7.325949884476672 -0.648071 -15.2017 1 18 14 0.70 0.14 0.20 0.20 - no geometry warning; 18 clashes; 9 protein contact clashes; high strain Δ 38.9 Open pose
734 55.970368576341656 -0.63518 -22.0222 0 20 16 0.80 0.00 0.00 0.00 - no geometry warning; 17 clashes; 10 protein contact clashes Open pose
745 56.04093165427253 -0.536413 -22.3617 1 14 10 0.50 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
747 56.45539408939962 -0.606222 -14.0555 2 20 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
746 56.8408066330601 -0.729956 -24.3105 0 21 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
736 57.26595064328689 -0.66536 -23.2109 1 18 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
738 57.344414955275006 -0.760862 -23.0834 0 22 19 0.95 0.00 0.00 0.00 - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
739 57.43229816905028 -0.609796 -18.9747 1 18 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
744 57.953355141174896 -0.669037 -21.5627 3 13 12 0.60 0.29 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
740 58.44335644739914 -0.546153 -13.3073 0 17 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
741 59.42672335531421 -0.679073 -19.7259 1 17 12 0.60 0.14 0.20 0.20 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash 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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