FAIRMol

OSA_Lib_288

ID 2830

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

SMILES: c1ccc([C@H]2C[C@]3([NH+]4CCCCC4)CC[NH2+][C@H]2[C@H](c2ccccc2)C3)cc1

Formula: C25H34N2+2 | MW: 362.5610000000001

LogP: 2.491100000000002 | TPSA: 21.05

HBA/HBD: -/2 | RotB: 3

InChIKey: YXXLFRSJUIWSJG-WIXUOUGWSA-P

Recognized patterns

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

Bio motif

H-bond donor ×2 Gatekeeper aromatic ×2

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.745044-
DOCK_BASE_INTER_RANK-0.755301-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK3.014920-
DOCK_FINAL_RANK3.229690-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER861-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.614577-
DOCK_MAX_CLASH_OVERLAP0.614532-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK2.821811-
DOCK_PRE_RANK3.033638-
DOCK_PRIMARY_POSE_ID36251-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:SER86;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:GLY214;A:GLY215;A:GLY85;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:SER86;A:TYR210;A:VAL88-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCCC4)CC[NH2+]C2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCCC4)CC[NH2+]C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-20.111500-
DOCK_SCORE-19.665600-
DOCK_SCORE_INTER-20.116200-
DOCK_SCORE_INTER-20.393100-
DOCK_SCORE_INTER_KCAL-4.804674-
DOCK_SCORE_INTER_KCAL-4.870810-
DOCK_SCORE_INTER_NORM-0.745044-
DOCK_SCORE_INTER_NORM-0.755301-
DOCK_SCORE_INTRA0.004669-
DOCK_SCORE_INTRA0.727529-
DOCK_SCORE_INTRA_KCAL0.001115-
DOCK_SCORE_INTRA_KCAL0.173767-
DOCK_SCORE_INTRA_NORM0.000173-
DOCK_SCORE_INTRA_NORM0.026946-
DOCK_SCORE_KCAL-4.803551-
DOCK_SCORE_KCAL-4.697050-
DOCK_SCORE_NORM-0.744871-
DOCK_SCORE_NORM-0.728356-
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_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC25H34N2+2-
DOCK_SOURCE_FORMULAC25H34N2+2-
DOCK_SOURCE_HBA0.000000-
DOCK_SOURCE_HBA0.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP2.491100-
DOCK_SOURCE_LOGP2.491100-
DOCK_SOURCE_MW362.561000-
DOCK_SOURCE_MW362.561000-
DOCK_SOURCE_NAMEOSA_Lib_288-
DOCK_SOURCE_NAMEOSA_Lib_170-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA21.050000-
DOCK_SOURCE_TPSA21.050000-
DOCK_STRAIN_DELTA15.218481-
DOCK_STRAIN_DELTA15.267534-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT16-
DOCK_TARGETT16-
EXACT_MASS362.27110192818Da
FORMULAC25H34N2+2-
HBA0-
HBD2-
LOGP2.491100000000002-
MOL_WEIGHT362.5610000000001g/mol
QED_SCORE0.8371868468788652-
ROTATABLE_BONDS3-
TPSA21.05A^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
T16 T16 dockmulti_91311c650f2e_T16 24
native pose available
 3.014919962641965 -20.1115 7 0.58 - Best pose
T16 — T16 24 poses · report dockmulti_91311c650f2e_T16
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
2458 3.014919962641965 -0.745044 -20.1115 3 12 7 0.58 - - - - no geometry warning; 13 clashes; 3 protein contact clashes; moderate strain Δ 15.2 Open pose
1610 3.2296896699035926 -0.755301 -19.6656 3 13 8 0.67 - - - - no geometry warning; 14 clashes; 3 protein contact clashes; moderate strain Δ 15.3 Open pose
1608 3.316579525522244 -0.866561 -22.9565 2 13 9 0.75 - - - - no geometry warning; 12 clashes; 5 protein contact clashes; moderate strain Δ 13.6 Open pose
2461 3.8521295240708504 -0.645976 -18.2114 0 13 7 0.58 - - - - no geometry warning; 13 clashes; 5 protein contact clashes; moderate strain Δ 15.2 Open pose
1611 53.31687157830823 -0.705102 -17.5103 1 12 7 0.58 - - - - no geometry warning; 14 clashes; 4 protein contact clashes; moderate strain Δ 15.2 Open pose
1612 53.362598233413586 -0.868363 -23.095 2 13 9 0.75 - - - - no geometry warning; 13 clashes; 5 protein contact clashes Open pose
2459 53.483552507198574 -0.753175 -17.9233 3 13 8 0.67 - - - - no geometry warning; 13 clashes; 5 protein contact clashes; moderate strain Δ 14.9 Open pose
1614 53.82142776589421 -0.71836 -19.5025 2 11 7 0.58 - - - - no geometry warning; 14 clashes; 5 protein contact clashes Open pose
1613 53.878819608491185 -0.658922 -18.6443 1 12 7 0.58 - - - - no geometry warning; 13 clashes; 6 protein contact clashes Open pose
2464 53.9132497211271 -0.765825 -20.8191 2 12 7 0.58 - - - - no geometry warning; 13 clashes; 6 protein contact clashes Open pose
2460 53.92090006248275 -0.86702 -23.1363 2 13 9 0.75 - - - - no geometry warning; 13 clashes; 7 protein contact clashes Open pose
2467 53.94774091434115 -0.688039 -18.262 1 12 8 0.67 - - - - no geometry warning; 15 clashes; 5 protein contact clashes Open pose
2456 54.01104470759679 -0.870254 -23.0107 2 13 9 0.75 - - - - no geometry warning; 12 clashes; 8 protein contact clashes Open pose
2463 54.306289094261295 -0.797703 -21.7058 1 13 7 0.58 - - - - no geometry warning; 12 clashes; 8 protein contact clashes Open pose
1619 54.87867262023114 -0.688797 -18.3157 1 13 7 0.58 - - - - no geometry warning; 14 clashes; 9 protein contact clashes Open pose
1616 54.93354150322262 -0.766137 -20.9246 2 12 7 0.58 - - - - no geometry warning; 13 clashes; 10 protein contact clashes Open pose
1609 54.94993527914359 -0.759958 -19.0721 3 13 8 0.67 - - - - no geometry warning; 14 clashes; 9 protein contact clashes Open pose
1618 55.00833499767256 -0.755698 -19.8694 2 12 5 0.42 - - - - no geometry warning; 14 clashes; 9 protein contact clashes Open pose
2457 55.19512722684655 -0.844879 -20.4975 3 12 7 0.58 - - - - no geometry warning; 15 clashes; 10 protein contact clashes Open pose
1617 55.53661223266912 -0.819872 -20.031 2 12 7 0.58 - - - - no geometry warning; 15 clashes; 11 protein contact clashes Open pose
1615 54.94769681501446 -0.747656 -20.9268 1 13 7 0.58 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
2465 55.97920941782586 -0.696077 -18.139 2 12 7 0.58 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2462 56.05329057879509 -0.718119 -19.775 3 11 7 0.58 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2466 56.3324744115459 -0.770884 -19.8913 2 12 5 0.42 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash 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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