FAIRMol

OSA_Lib_315

ID 526

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

SMILES: CN(Cc1ccc(C[NH+]2CCCC2)cc1)[C@]12CNC[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2

Formula: C33H42N3+ | MW: 480.7200000000003

LogP: 4.616700000000004 | TPSA: 19.71

HBA/HBD: 2/2 | RotB: 7

InChIKey: DENQWPBILSVAAP-XEXPGFJZSA-O

Recognized patterns

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

Bio motif

H-bond acceptor N H-bond donor ×2 Gatekeeper aromatic ×3 Ionizable base β-Turn mimetic P-gp efflux flag

Functional group

Secondary amine Tertiary amine

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.629863-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENT_ID2-
DOCK_FINAL_RANK3.813321-
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:LYS951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO881-
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_OVERLAP0.613087-
DOCK_POSE_COUNT20-
DOCK_PRE_RANK3.490051-
DOCK_PRIMARY_POSE_ID5219-
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:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER86;A:THR83;A:TRP47;A:VAL156;A:VAL49;A:VAL87-
DOCK_SCAFFOLDc1ccc(C2CC3(NCc4ccc(C[NH+]5CCCC5)cc4)CNCC2C(c2ccccc2)C3)cc1-
DOCK_SCORE-21.067100-
DOCK_SCORE_INTER-22.675100-
DOCK_SCORE_INTER_KCAL-5.415857-
DOCK_SCORE_INTER_NORM-0.629863-
DOCK_SCORE_INTRA1.607940-
DOCK_SCORE_INTRA_KCAL0.384050-
DOCK_SCORE_INTRA_NORM0.044665-
DOCK_SCORE_KCAL-5.031793-
DOCK_SCORE_NORM-0.585197-
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_FORMULAC33H42N3+-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP4.616700-
DOCK_SOURCE_MW480.720000-
DOCK_SOURCE_NAMEOSA_Lib_315-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA19.710000-
DOCK_STRAIN_DELTA17.387822-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
EXACT_MASS480.33732476409Da
FORMULAC33H42N3+-
HBA2-
HBD2-
LOGP4.616700000000004-
MOL_WEIGHT480.7200000000003g/mol
QED_SCORE0.5146584053061861-
ROTATABLE_BONDS7-
TPSA19.71A^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 20
native pose available
 3.813320685633798 -21.0671 14 0.70 - Best pose
T03 — T03 20 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
1901 3.813320685633798 -0.629863 -21.0671 1 18 14 0.70 0.00 0.00 0.00 - no geometry warning; 14 clashes; 4 protein contact clashes; moderate strain Δ 17.4 Open pose
1908 4.350338939990905 -0.726066 -24.6555 1 18 16 0.80 0.00 0.00 0.00 - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 22.0 Open pose
1894 4.99036972511015 -0.776466 -25.0259 0 17 16 0.80 0.00 0.00 0.00 - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 24.1 Open pose
1902 5.032221009120559 -0.67067 -21.5234 0 16 13 0.65 0.00 0.00 0.00 - no geometry warning; 18 clashes; 4 protein contact clashes; high strain Δ 23.7 Open pose
1897 5.486617619338673 -0.610747 -21.7595 1 14 11 0.55 0.00 0.00 0.00 - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 27.4 Open pose
1907 5.816070842568658 -0.712561 -24.2302 0 15 13 0.65 0.00 0.00 0.00 - no geometry warning; 14 clashes; 9 protein contact clashes; high strain Δ 24.3 Open pose
1904 5.9725124119045025 -0.754954 -26.3144 0 15 13 0.65 0.00 0.00 0.00 - no geometry warning; 16 clashes; 10 protein contact clashes; moderate strain Δ 17.8 Open pose
1898 6.021140291254321 -0.698834 -24.4955 0 15 13 0.65 0.00 0.00 0.00 - no geometry warning; 14 clashes; 10 protein contact clashes; high strain Δ 23.3 Open pose
1892 6.478805577430673 -0.722671 -24.9882 1 18 16 0.80 0.00 0.00 0.00 - no geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 36.4 Open pose
1899 55.502533057472846 -0.742122 -24.3996 0 16 14 0.70 0.00 0.00 0.00 - no geometry warning; 15 clashes; 10 protein contact clashes Open pose
1893 55.74307291875543 -0.718163 -20.582 0 17 13 0.65 0.00 0.00 0.00 - no geometry warning; 16 clashes; 10 protein contact clashes Open pose
1900 55.95282949846298 -0.76456 -24.1689 2 19 17 0.85 0.00 0.00 0.00 - no geometry warning; 15 clashes; 12 protein contact clashes Open pose
1896 56.97309091989475 -0.851756 -26.8666 1 19 14 0.70 0.00 0.00 0.00 - no geometry warning; 16 clashes; 15 protein contact clashes Open pose
1889 7.208446177498278 -0.615759 -19.749 1 15 12 0.60 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 23.7 Open pose
1906 7.291606048711517 -0.706765 -24.0744 0 19 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 26.3 Open pose
1891 7.478741697608388 -0.670419 -22.3692 1 15 14 0.70 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 29.8 Open pose
1895 56.72343372882995 -0.731619 -24.8279 1 18 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1905 56.81526304275887 -0.630639 -20.9122 0 22 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1903 57.51413870768998 -0.608112 -10.259 1 13 12 0.60 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1890 57.904152707300746 -0.701883 -25.5158 0 19 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 12 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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