FAIRMol

TC94

ID 1878

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (16)
2D structure

SMILES: COc1ccc(C#C[C@H](O)[C@@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)cc1

Formula: C29H40O3 | MW: 436.63600000000025

LogP: 5.427400000000007 | TPSA: 49.69

HBA/HBD: 3/2 | RotB: 2

InChIKey: QDFXPNDCNHDCFD-JYXCQDPRSA-N

Recognized patterns

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

Bio motif

H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic

Functional group

Alcohol ×2 Aryl ether Ether Alkyne

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.581993-
DOCK_BASE_INTER_RANK-0.545306-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK4.187542-
DOCK_FINAL_RANK3.259907-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:GLU821-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:SER441-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TRP811-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.611564-
DOCK_MAX_CLASH_OVERLAP0.611562-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK3.499882-
DOCK_PRE_RANK2.936279-
DOCK_PRIMARY_POSE_ID16154-
DOCK_PRIMARY_POSE_ID33525-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSB:ARG48;B:ARG97;B:ILE45;B:LEU94;B:LYS57;B:MET53;B:PHE56;B:PHE91;B:PRO50;B:SER44;B:TRP47;B:VAL49-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:GLU82;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:TRP81;B:TYR210;B:VAL88-
DOCK_SCAFFOLDC(#Cc1ccccc1)CC1CCC2C1CCC1C3CCCCC3CCC21-
DOCK_SCAFFOLDC(#Cc1ccccc1)CC1CCC2C1CCC1C3CCCCC3CCC21-
DOCK_SCORE-21.443600-
DOCK_SCORE-19.745600-
DOCK_SCORE_INTER-18.623800-
DOCK_SCORE_INTER-17.449800-
DOCK_SCORE_INTER_KCAL-4.448220-
DOCK_SCORE_INTER_KCAL-4.167815-
DOCK_SCORE_INTER_NORM-0.581993-
DOCK_SCORE_INTER_NORM-0.545306-
DOCK_SCORE_INTRA-2.837760-
DOCK_SCORE_INTRA-2.295810-
DOCK_SCORE_INTRA_KCAL-0.677788-
DOCK_SCORE_INTRA_KCAL-0.548345-
DOCK_SCORE_INTRA_NORM-0.088680-
DOCK_SCORE_INTRA_NORM-0.071744-
DOCK_SCORE_KCAL-5.121718-
DOCK_SCORE_KCAL-4.716158-
DOCK_SCORE_NORM-0.670113-
DOCK_SCORE_NORM-0.617050-
DOCK_SCORE_RESTR0.017930-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000560-
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_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FORMULAC29H40O3-
DOCK_SOURCE_FORMULAC29H40O3-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP5.427400-
DOCK_SOURCE_LOGP5.427400-
DOCK_SOURCE_MW436.636000-
DOCK_SOURCE_MW436.636000-
DOCK_SOURCE_NAMETC94-
DOCK_SOURCE_NAMETC94-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA49.690000-
DOCK_SOURCE_TPSA49.690000-
DOCK_STRAIN_DELTA23.461000-
DOCK_STRAIN_DELTA17.393798-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT09-
DOCK_TARGETT15-
EXACT_MASS436.29774513999996Da
FORMULAC29H40O3-
HBA3-
HBD2-
LOGP5.427400000000007-
MOL_WEIGHT436.63600000000025g/mol
QED_SCORE0.6081481127460734-
ROTATABLE_BONDS2-
TPSA49.69A^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
T15 T15 dockmulti_91311c650f2e_T15 8
native pose available
 3.2599071063402603 -19.7456 10 0.77 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 8
native pose available
 4.187541502949167 -21.4436 7 0.33 - Best pose
T15 — T15 8 poses · report dockmulti_91311c650f2e_T15
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
2683 3.2599071063402603 -0.545306 -19.7456 0 16 10 0.77 - - - - no geometry warning; 11 clashes; 4 protein contact clashes; moderate strain Δ 17.4 Open pose
2685 3.6843628795999313 -0.726506 -25.5076 6 16 12 0.92 - - - - no geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 21.6 Open pose
2686 5.305177164821189 -0.618352 -21.0442 5 13 9 0.69 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 23.1 Open pose
2684 54.789236525436834 -0.715246 -25.2473 6 16 12 0.92 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
2689 55.20940610218055 -0.655228 -21.8335 4 14 7 0.54 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
2688 55.52717805202634 -0.602869 -19.9746 4 11 7 0.54 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
2682 55.761852495262524 -0.597187 -19.7433 4 12 11 0.85 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
2687 56.535114554249894 -0.569629 -18.9583 5 13 8 0.62 - - - - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
T09 — T09 8 poses · report dockmulti_91311c650f2e_T09
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
957 4.187541502949167 -0.581993 -21.4436 3 12 7 0.33 0.14 0.17 0.17 - no geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 23.5 Open pose
956 4.2216785113001585 -0.659977 -22.0339 1 19 18 0.86 0.00 0.00 0.00 - no geometry warning; 9 clashes; 7 protein contact clashes; high strain Δ 23.7 Open pose
958 5.523716130111575 -0.552959 -19.4227 4 9 5 0.24 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 20.5 Open pose
959 55.09362272288346 -0.752821 -26.3089 2 18 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
961 55.815463551293725 -0.75891 -26.164 4 16 13 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
962 56.87860991881227 -0.670738 -24.0083 5 15 10 0.48 0.14 0.17 0.17 - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
960 57.584556904090654 -0.632152 -21.1415 2 11 7 0.33 0.14 0.17 0.17 - yes excluded; geometry warning; 10 clashes; 3 protein clashes Open pose
963 57.95987766551027 -0.763825 -22.5764 4 16 11 0.52 0.14 0.17 0.17 - yes excluded; geometry warning; 12 clashes; 2 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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