FAIRMol

OSA_Lib_133

ID 225

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+](C)[C@]12C[C@H](NC(=O)C[NH+]3CCCCC3)[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C29H41N3O+2 | MW: 447.6670000000001

LogP: 1.8046000000000029 | TPSA: 37.98

HBA/HBD: 1/3 | RotB: 6

InChIKey: WVLMLWVLAMYNNR-PWOFSUAHSA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.598743-
DOCK_BASE_INTER_RANK-0.476658-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK4.873904-
DOCK_FINAL_RANK3.690379-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.715095-
DOCK_MAX_CLASH_OVERLAP0.715131-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK3.274443-
DOCK_PRE_RANK2.511566-
DOCK_PRIMARY_POSE_ID1256-
DOCK_PRIMARY_POSE_ID47981-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ASN65;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:SER464;A:SER470;A:THR463-
DOCK_SCAFFOLDO=C(C[NH+]1CCCCC1)NC1CC2CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCAFFOLDO=C(C[NH+]1CCCCC1)NC1CC2CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-22.600200-
DOCK_SCORE-19.704700-
DOCK_SCORE_INTER-19.758500-
DOCK_SCORE_INTER-15.729700-
DOCK_SCORE_INTER_KCAL-4.719239-
DOCK_SCORE_INTER_KCAL-3.756976-
DOCK_SCORE_INTER_NORM-0.598743-
DOCK_SCORE_INTER_NORM-0.476658-
DOCK_SCORE_INTRA-2.841670-
DOCK_SCORE_INTRA-3.975000-
DOCK_SCORE_INTRA_KCAL-0.678722-
DOCK_SCORE_INTRA_KCAL-0.949413-
DOCK_SCORE_INTRA_NORM-0.086111-
DOCK_SCORE_INTRA_NORM-0.120455-
DOCK_SCORE_KCAL-5.397967-
DOCK_SCORE_KCAL-4.706389-
DOCK_SCORE_NORM-0.684854-
DOCK_SCORE_NORM-0.597113-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC29H41N3O+2-
DOCK_SOURCE_FORMULAC29H41N3O+2-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP1.804600-
DOCK_SOURCE_LOGP1.804600-
DOCK_SOURCE_MW447.667000-
DOCK_SOURCE_MW447.667000-
DOCK_SOURCE_NAMEOSA_Lib_133-
DOCK_SOURCE_NAMEOSA_Lib_133-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA37.980000-
DOCK_SOURCE_TPSA37.980000-
DOCK_STRAIN_DELTA38.657687-
DOCK_STRAIN_DELTA31.646879-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT20-
EXACT_MASS447.32386577218Da
FORMULAC29H41N3O+2-
HBA1-
HBD3-
LOGP1.8046000000000029-
MOL_WEIGHT447.6670000000001g/mol
QED_SCORE0.6208951082779243-
ROTATABLE_BONDS6-
TPSA37.98A^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
T20 T20 dockmulti_91311c650f2e_T20 8
native pose available
 3.6903788952797765 -19.7047 6 0.75 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 8
native pose available
 4.87390419593541 -22.6002 14 0.67 - Best pose
T20 — T20 8 poses · report dockmulti_91311c650f2e_T20
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
1016 3.6903788952797765 -0.476658 -19.7047 4 12 6 0.75 0.50 1.00 1.00 - no geometry warning; 12 clashes; 1 protein contact clash; high strain Δ 31.6 Open pose
1015 4.336715025239418 -0.476824 -16.4556 3 13 8 1.00 1.00 1.00 1.00 - no geometry warning; 14 clashes; 3 protein contact clashes; high strain Δ 24.9 Open pose
1011 4.677775971132904 -0.490975 -16.5462 3 14 8 1.00 1.00 1.00 1.00 - no geometry warning; 14 clashes; 3 protein contact clashes; high strain Δ 29.5 Open pose
1014 53.77516763994396 -0.401003 -11.6208 1 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 17 clashes; 2 protein contact clashes Open pose
1010 54.36786590845734 -0.563195 -19.5894 3 10 7 0.88 0.00 0.00 0.00 - no geometry warning; 17 clashes; 4 protein contact clashes Open pose
1009 55.269055794228294 -0.396214 -15.0353 0 10 7 0.88 0.00 0.00 0.00 - no geometry warning; 15 clashes; 8 protein contact clashes Open pose
1012 55.27958761014378 -0.534138 -15.972 2 12 5 0.62 0.50 1.00 1.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1013 58.320955243854094 -0.441868 -11.1203 2 13 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
T02 — T02 8 poses · report dockmulti_91311c650f2e_T02
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
1256 4.87390419593541 -0.598743 -22.6002 0 16 14 0.67 0.00 0.00 0.00 - no geometry warning; 14 clashes; 3 protein contact clashes; high strain Δ 38.7 Open pose
1253 5.744303461001272 -0.541821 -17.0864 1 14 11 0.52 0.20 0.20 0.20 - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 36.6 Open pose
1254 6.657045936166917 -0.566659 -19.5657 0 20 18 0.86 0.00 0.00 0.00 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 38.1 Open pose
1255 55.20943744404354 -0.742831 -26.5815 1 23 19 0.90 0.00 0.00 0.00 - no geometry warning; 13 clashes; 10 protein contact clashes Open pose
1249 55.903832911816465 -0.576255 -23.5896 0 17 16 0.76 0.00 0.00 0.00 - no geometry warning; 13 clashes; 12 protein contact clashes Open pose
1250 55.25138654316312 -0.706578 -23.0511 1 21 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1251 57.356232960664 -0.658721 -19.8679 1 19 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1252 59.843782502125954 -0.546685 -8.16592 1 20 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 2 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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