FAIRMol

OSA_Lib_236

ID 3346

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: C[NH+](C)[C@]12C[C@H](c3ccccc3)[C@H]([C@H]([NH2+]CC[NH+]3CCCC3)C1)[C@H](c1ccccc1)C2

Formula: C28H42N3+3 | MW: 420.66500000000025

LogP: 0.8617000000000044 | TPSA: 25.490000000000002

HBA/HBD: -/3 | RotB: 7

InChIKey: LLSXDPCIBNMKAU-VFHRMQJUSA-Q

Recognized patterns

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

Bio motif

H-bond donor ×3 Gatekeeper aromatic ×2

Ring system

Benzene ×2 Pyrrolidine Cyclohexane ×3
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.506357-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK4.023080-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.740014-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK3.334801-
DOCK_PRIMARY_POSE_ID48170-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDc1ccc(C2CC3CC([NH2+]CC[NH+]4CCCC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-13.595400-
DOCK_SCORE_INTER-15.697100-
DOCK_SCORE_INTER_KCAL-3.749190-
DOCK_SCORE_INTER_NORM-0.506357-
DOCK_SCORE_INTRA2.101630-
DOCK_SCORE_INTRA_KCAL0.501966-
DOCK_SCORE_INTRA_NORM0.067795-
DOCK_SCORE_KCAL-3.247207-
DOCK_SCORE_NORM-0.438563-
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_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC28H42N3+3-
DOCK_SOURCE_HBA0.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP0.861700-
DOCK_SOURCE_MW420.665000-
DOCK_SOURCE_NAMEOSA_Lib_236-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA25.490000-
DOCK_STRAIN_DELTA23.471318-
DOCK_STRAIN_OK0-
DOCK_TARGETT20-
EXACT_MASS420.33622760426994Da
FORMULAC28H42N3+3-
HBA0-
HBD3-
LOGP0.8617000000000044-
MOL_WEIGHT420.66500000000025g/mol
QED_SCORE0.592497310103018-
ROTATABLE_BONDS7-
TPSA25.490000000000002A^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
 4.0230801525423345 -13.5954 7 0.88 - 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
1205 4.0230801525423345 -0.506357 -13.5954 4 13 7 0.88 1.00 1.00 1.00 - no geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 23.5 Open pose
1203 4.134587626688977 -0.464514 -12.2867 2 12 6 0.75 0.50 1.00 1.00 - no geometry warning; 11 clashes; 2 protein contact clashes; high strain Δ 33.6 Open pose
1202 4.70620158128725 -0.585125 -15.7191 2 10 7 0.88 0.00 0.00 0.00 - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 33.6 Open pose
1201 53.7401436028087 -0.403169 -8.33854 2 13 6 0.75 0.50 1.00 1.00 - no geometry warning; 15 clashes; 3 protein contact clashes Open pose
1204 53.79694228834325 -0.482264 -11.5723 2 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 13 clashes; 5 protein contact clashes Open pose
1208 54.68195086496445 -0.381468 -10.8762 2 12 7 0.88 0.50 1.00 1.00 - no geometry warning; 11 clashes; 8 protein contact clashes Open pose
1207 55.374062359693234 -0.479096 -13.3136 2 13 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
1206 56.69429646326007 -0.435227 -11.5204 2 11 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 11 clashes; 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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