FAIRMol

TC541

ID 1071

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

SMILES: C[N+](C)(C)CCN1C(=O)CS[C@@H]1CCCC1CCCCCCCCCCCCCC1

Formula: C26H51N2OS+ | MW: 439.7740000000005

LogP: 6.855600000000008 | TPSA: 20.310000000000002

HBA/HBD: 2/- | RotB: 7

InChIKey: ANNZKQYWYBLKQV-AREMUKBSSA-N

Recognized patterns

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

Bio motif

N-Methyl amide ×2 H-bond acceptor N H-bond acceptor O Metal chelator P-gp efflux flag

Functional group

Carbonyl Amide Tertiary amine Lactam Sulfide

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.892230-
DOCK_BASE_INTER_RANK-0.915170-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT0.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID3-
DOCK_FINAL_RANK0.782552-
DOCK_FINAL_RANK1.377133-
DOCK_GEOMETRY_ALERTok-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK1-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.000000-
DOCK_MAX_CLASH_OVERLAP0.620822-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK0.741305-
DOCK_PRE_RANK1.328323-
DOCK_PRIMARY_POSE_ID1639-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t03-
DOCK_RESIDUE_CONTACTSA:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO88;A:TRP47;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_SCAFFOLDO=C1CSC(CCCC2CCCCCCCCCCCCCC2)N1-
DOCK_SCAFFOLDO=C1CSC(CCCC2CCCCCCCCCCCCCC2)N1-
DOCK_SCORE-23.814800-
DOCK_SCORE-14.971100-
DOCK_SCORE_INTER-26.766900-
DOCK_SCORE_INTER-27.455100-
DOCK_SCORE_INTER_KCAL-6.393167-
DOCK_SCORE_INTER_KCAL-6.557541-
DOCK_SCORE_INTER_NORM-0.892230-
DOCK_SCORE_INTER_NORM-0.915170-
DOCK_SCORE_INTRA2.952040-
DOCK_SCORE_INTRA12.484000-
DOCK_SCORE_INTRA_KCAL0.705083-
DOCK_SCORE_INTRA_KCAL2.981753-
DOCK_SCORE_INTRA_NORM0.098401-
DOCK_SCORE_INTRA_NORM0.416133-
DOCK_SCORE_KCAL-5.688070-
DOCK_SCORE_KCAL-3.575787-
DOCK_SCORE_NORM-0.793828-
DOCK_SCORE_NORM-0.499037-
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_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC26H51N2OS+-
DOCK_SOURCE_FORMULAC26H51N2OS+-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP6.855600-
DOCK_SOURCE_LOGP6.855600-
DOCK_SOURCE_MW439.774000-
DOCK_SOURCE_MW439.774000-
DOCK_SOURCE_NAMETC541-
DOCK_SOURCE_NAMETC466-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA20.310000-
DOCK_SOURCE_TPSA20.310000-
DOCK_STRAIN_DELTA30.262742-
DOCK_STRAIN_DELTA34.186474-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT03-
EXACT_MASS439.37166167209Da
FORMULAC26H51N2OS+-
HBA2-
HBD0-
LOGP6.855600000000008-
MOL_WEIGHT439.7740000000005g/mol
QED_SCORE0.40398831863710033-
ROTATABLE_BONDS7-
TPSA20.310000000000002A^2

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 selection_import_t03 2
native pose available
 0.7825520077203745 -23.8148 10 0.50 - Best pose
T03 — T03 2 poses · report selection_import_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
294 0.7825520077203745 -0.89223 -23.8148 2 14 10 0.50 0.29 0.20 0.20 - no 1 protein clash; high strain Δ 30.3 Open pose
284 1.377133117634357 -0.91517 -14.9711 2 17 16 0.80 0.29 0.20 0.20 - no geometry warning; 4 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 34.2 Open pose
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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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