FAIRMol

TC36

ID 2464

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[C@H](OS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C

Formula: C22H32O8S2 | MW: 488.6240000000003

LogP: 3.574600000000002 | TPSA: 127.2

HBA/HBD: 6/2 | RotB: 5

InChIKey: BEFQNEBHBIPMQB-IIPZINQHSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor O Clear highlight

Bio motif

H-bond acceptor O ×6 H-bond donor ×2

Functional group

Sulfonic acid ×2 Sulfate ×2 Alkene Alkyne

Ring system

Cyclohexane ×2 Cyclopentane
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.422159-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENT_ID12-
DOCK_FINAL_RANK5.047706-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK1-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.537999-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK2.269184-
DOCK_PRIMARY_POSE_ID28928-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:PHE284;A:SER282;A:THR241;A:THR285-
DOCK_SCAFFOLDC1=C2CCCCC2C2CCC3CCCC3C2C1-
DOCK_SCORE-13.703800-
DOCK_SCORE_INTER-13.509100-
DOCK_SCORE_INTER_KCAL-3.226594-
DOCK_SCORE_INTER_NORM-0.422159-
DOCK_SCORE_INTRA-0.194756-
DOCK_SCORE_INTRA_KCAL-0.046517-
DOCK_SCORE_INTRA_NORM-0.006086-
DOCK_SCORE_KCAL-3.273098-
DOCK_SCORE_NORM-0.428245-
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_T14_top1000.sdf-
DOCK_SOURCE_FORMULAC22H32O8S2-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP3.574600-
DOCK_SOURCE_MW488.624000-
DOCK_SOURCE_NAMETC36-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA127.200000-
DOCK_STRAIN_DELTA58.308705-
DOCK_STRAIN_OK0-
DOCK_TARGETT14-
EXACT_MASS488.1538599839999Da
FORMULAC22H32O8S2-
HBA6-
HBD2-
LOGP3.574600000000002-
MOL_WEIGHT488.6240000000003g/mol
QED_SCORE0.34151107354855803-
ROTATABLE_BONDS5-
TPSA127.2A^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
T14 T14 dockmulti_91311c650f2e_T14 8
native pose available
 5.047706266395663 -13.7038 7 0.47 - Best pose
T14 — T14 8 poses · report dockmulti_91311c650f2e_T14
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
907 5.047706266395663 -0.422159 -13.7038 9 9 7 0.47 0.00 0.40 0.40 - no geometry warning; 6 clashes; 4 protein contact clashes; high strain Δ 58.3 Open pose
905 10.496241554193752 -0.652632 -23.4178 10 16 10 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 67.4 Open pose
903 12.468212896611057 -0.437627 -14.8375 8 12 8 0.53 0.17 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 69.5 Open pose
908 59.68756516791713 -0.50885 -18.5733 10 13 9 0.60 0.17 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 3 protein clashes Open pose
904 59.94792151389649 -0.603069 -19.5421 6 11 8 0.53 0.00 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 3 protein clashes Open pose
906 61.68288122831423 -0.628388 -22.7048 12 14 9 0.60 0.17 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 4 protein clashes Open pose
902 62.223613095709496 -0.586311 -20.0086 9 12 8 0.53 0.00 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 4 protein clashes Open pose
901 62.433673567641534 -0.671329 -20.4161 12 12 8 0.53 0.17 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 5 protein clashes 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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