FAIRMol

OSA_Lib_77

ID 2034

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

SMILES: C[NH+](C)[C@]12C[C@@H](OC(=O)CN3CCC(O)CC3)[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C29H39N2O3+ | MW: 463.64200000000017

LogP: 2.619500000000002 | TPSA: 54.209999999999994

HBA/HBD: 4/2 | RotB: 6

InChIKey: PZDNXCCXVDVOLA-SVTWOBQPSA-O

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 acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic ×2 Metal chelator Retro-amide P-gp efflux flag

Functional group

Carbonyl Ester Alcohol Tertiary amine Ether

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.721798-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENT_ID8-
DOCK_FINAL_RANK5.174083-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:SER461-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TYR491-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.736409-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK4.297293-
DOCK_PRIMARY_POSE_ID18204-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T10-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:SER46;A:THR74;A:TYR49-
DOCK_SCAFFOLDO=C(CN1CCCCC1)OC1CC2CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-23.396300-
DOCK_SCORE_INTER-24.541100-
DOCK_SCORE_INTER_KCAL-5.861544-
DOCK_SCORE_INTER_NORM-0.721798-
DOCK_SCORE_INTRA1.144800-
DOCK_SCORE_INTRA_KCAL0.273431-
DOCK_SCORE_INTRA_NORM0.033671-
DOCK_SCORE_KCAL-5.588113-
DOCK_SCORE_NORM-0.688127-
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_T10_top1000.sdf-
DOCK_SOURCE_FORMULAC29H39N2O3+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP2.619500-
DOCK_SOURCE_MW463.642000-
DOCK_SOURCE_NAMEOSA_Lib_77-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA54.210000-
DOCK_STRAIN_DELTA26.613172-
DOCK_STRAIN_OK0-
DOCK_TARGETT10-
EXACT_MASS463.29551952809Da
FORMULAC29H39N2O3+-
HBA4-
HBD2-
LOGP2.619500000000002-
MOL_WEIGHT463.64200000000017g/mol
QED_SCORE0.6470524185353909-
ROTATABLE_BONDS6-
TPSA54.209999999999994A^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
T10 T10 dockmulti_91311c650f2e_T10 24
native pose available
 5.174083345737661 -23.3963 16 0.94 - Best pose
T10 — T10 24 poses · report dockmulti_91311c650f2e_T10
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
398 5.174083345737661 -0.721798 -23.3963 7 17 16 0.94 0.31 0.36 0.45 - no geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 26.6 Open pose
378 5.673651864813241 -0.599794 -17.5282 6 14 13 0.76 0.38 0.36 0.45 - no geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 31.7 Open pose
387 6.442704861848634 -0.61858 -19.7819 5 14 13 0.76 0.38 0.45 0.45 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 28.3 Open pose
397 7.330262788669625 -0.619368 -21.7421 3 17 16 0.94 0.15 0.18 0.27 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 28.4 Open pose
379 8.180782460045547 -0.636362 -11.5785 4 15 14 0.82 0.31 0.36 0.36 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 39.6 Open pose
399 9.151232856788427 -0.624243 -13.0575 4 17 17 1.00 0.23 0.27 0.36 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 33.8 Open pose
390 57.1260640963219 -0.62478 -12.4629 6 13 11 0.65 0.31 0.27 0.27 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
380 57.30997542895271 -0.727469 -20.4625 6 19 16 0.94 0.31 0.36 0.45 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
382 57.41936208231839 -0.695264 -22.3574 5 18 16 0.94 0.31 0.27 0.36 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
389 57.56117587919567 -0.554198 -14.7191 5 16 14 0.82 0.31 0.36 0.36 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
381 57.6897254743182 -0.705782 -22.0815 7 18 16 0.94 0.31 0.45 0.55 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
393 57.89757002702957 -0.746091 -24.9909 6 17 16 0.94 0.23 0.36 0.45 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
385 58.15687509063828 -0.639306 -20.3644 6 14 12 0.71 0.31 0.27 0.27 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
386 58.275725228840116 -0.654056 -14.9578 4 15 14 0.82 0.31 0.27 0.27 - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
377 58.36265136857542 -0.726624 -23.6845 7 17 16 0.94 0.38 0.36 0.45 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
396 58.44684386532637 -0.701028 -24.2838 7 19 17 1.00 0.23 0.27 0.55 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
394 58.70549264404826 -0.626954 -23.8605 6 12 11 0.65 0.31 0.36 0.45 - yes excluded; geometry warning; 14 clashes; 3 protein clashes Open pose
395 58.840685089271176 -0.626515 -16.6681 7 14 13 0.76 0.38 0.27 0.36 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
383 58.97481551897199 -0.626307 -17.3735 7 13 11 0.65 0.31 0.27 0.36 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
376 59.25791206884209 -0.68717 -20.3094 7 18 17 1.00 0.31 0.36 0.55 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
388 59.835591469711616 -0.550076 -17.2696 5 13 12 0.71 0.31 0.36 0.36 - yes excluded; geometry warning; 16 clashes; 3 protein clashes Open pose
391 60.88429991212161 -0.571758 -7.58331 7 14 13 0.76 0.31 0.27 0.45 - yes excluded; geometry warning; 17 clashes; 4 protein clashes Open pose
392 61.35303334186108 -0.700272 -22.535 7 12 11 0.65 0.23 0.18 0.27 - yes excluded; geometry warning; 15 clashes; 4 protein clashes Open pose
384 61.460814675961785 -0.729271 -19.955 6 14 13 0.76 0.31 0.27 0.36 - yes excluded; geometry warning; 16 clashes; 4 protein clashes Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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