FAIRMol

TC72

ID 366

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

SMILES: C[C@]12CC[C@H]3[C@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)C#CCc1ccccc1

Formula: C29H36O5S | MW: 496.6690000000004

LogP: 5.568600000000005 | TPSA: 80.67000000000002

HBA/HBD: 4/1 | RotB: 4

InChIKey: NXQYLNUISSTZKR-SVUBSZQRSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Cyclohexane Clear highlight

Bio motif

H-bond acceptor O ×4 H-bond donor Gatekeeper aromatic

Functional group

Carbonyl Ketone Sulfonic acid Sulfate Alkene Alkyne

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.642930-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENT_ID1-
DOCK_FINAL_RANK6.304597-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.618346-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK4.355518-
DOCK_PRIMARY_POSE_ID1912-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR137;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_SCAFFOLDO=C(C#CCc1ccccc1)C1CCC2C1CCC1C3CCCCC3=CCC12-
DOCK_SCORE-21.965700-
DOCK_SCORE_INTER-22.502500-
DOCK_SCORE_INTER_KCAL-5.374632-
DOCK_SCORE_INTER_NORM-0.642930-
DOCK_SCORE_INTRA0.504157-
DOCK_SCORE_INTRA_KCAL0.120416-
DOCK_SCORE_INTRA_NORM0.014405-
DOCK_SCORE_KCAL-5.246420-
DOCK_SCORE_NORM-0.627591-
DOCK_SCORE_RESTR0.032697-
DOCK_SCORE_RESTR_NORM0.000934-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FORMULAC29H36O5S-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_LOGP5.568600-
DOCK_SOURCE_MW496.669000-
DOCK_SOURCE_NAMETC72-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA80.670000-
DOCK_STRAIN_DELTA44.484662-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
EXACT_MASS496.228345252Da
FORMULAC29H36O5S-
HBA4-
HBD1-
LOGP5.568600000000005-
MOL_WEIGHT496.6690000000004g/mol
QED_SCORE0.2551438073577135-
ROTATABLE_BONDS4-
TPSA80.67000000000002A^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
T02 T02 dockmulti_91311c650f2e_T02 8
native pose available
 6.304597474744444 -21.9657 15 0.71 - Best 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
1912 6.304597474744444 -0.64293 -21.9657 2 18 15 0.71 0.00 0.00 0.00 - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 44.5 Open pose
1919 6.9249503141751 -0.658674 -22.3975 2 19 15 0.71 0.00 0.00 0.00 - no geometry warning; 9 clashes; 12 protein contact clashes; high strain Δ 42.7 Open pose
1914 8.013758578633714 -0.619336 -20.2399 5 17 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 42.3 Open pose
1913 56.49239757201523 -0.654131 -24.9338 3 18 14 0.67 0.20 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 2 protein clashes Open pose
1917 56.679636298633035 -0.815064 -30.9085 9 22 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
1916 57.09754711969298 -0.710596 -23.0206 3 17 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1915 58.59185684755161 -0.626757 -17.3984 3 18 14 0.67 0.40 0.40 0.60 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes Open pose
1918 59.56786064680583 -0.669645 -23.6116 8 22 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 3 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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