FAIRMol

TC321

ID 3573

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: Cc1cc(C)c2c(c1C)O[C@@](C)(COCc1cc(CCc3ccc(O)c(O)c3)no1)CN2Cc1ccccc1

Formula: C32H36N2O5 | MW: 528.6490000000003

LogP: 6.170760000000008 | TPSA: 88.19000000000001

HBA/HBD: 7/2 | RotB: 9

InChIKey: YMEUUXSFAWRUAJ-JGCGQSQUSA-N

Recognized patterns

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

Bio motif

Catechol H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×2 Gatekeeper aromatic ×3 P-gp efflux flag

Functional group

Phenol ×2 Tertiary amine Aryl ether Ether ×2

Ring system

Benzene ×3 Isoxazole 1,2,4-Oxadiazole
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.664629-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK6.615486-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:MET751-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.629227-
DOCK_POSE_COUNT6-
DOCK_PRE_RANK5.574937-
DOCK_PRIMARY_POSE_ID50908-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:MET75;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDc1ccc(CCc2cc(COCC3CN(Cc4ccccc4)c4ccccc4O3)on2)cc1-
DOCK_SCORE-24.092900-
DOCK_SCORE_INTER-25.920500-
DOCK_SCORE_INTER_KCAL-6.191008-
DOCK_SCORE_INTER_NORM-0.664629-
DOCK_SCORE_INTRA1.827590-
DOCK_SCORE_INTRA_KCAL0.436513-
DOCK_SCORE_INTRA_NORM0.046861-
DOCK_SCORE_KCAL-5.754493-
DOCK_SCORE_NORM-0.617768-
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_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC32H36N2O5-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_LOGP6.170760-
DOCK_SOURCE_MW528.649000-
DOCK_SOURCE_NAMETC321-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA88.190000-
DOCK_STRAIN_DELTA29.342474-
DOCK_STRAIN_OK0-
DOCK_TARGETT21-
EXACT_MASS528.262422252Da
FORMULAC32H36N2O5-
HBA7-
HBD2-
LOGP6.170760000000008-
MOL_WEIGHT528.6490000000003g/mol
QED_SCORE0.2512110866795099-
ROTATABLE_BONDS9-
TPSA88.19000000000001A^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
T21 T21 dockmulti_91311c650f2e_T21 6
native pose available
 6.615485954989913 -24.0929 14 1.00 - Best pose
T21 — T21 6 poses · report dockmulti_91311c650f2e_T21
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
1052 6.615485954989913 -0.664629 -24.0929 9 17 14 1.00 0.50 0.56 0.75 - no geometry warning; 17 clashes; 9 protein contact clashes; high strain Δ 29.3 Open pose
1054 6.696249159061253 -0.639752 -24.5727 11 17 14 1.00 0.58 0.67 0.62 - no geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 41.1 Open pose
1055 7.16474260302563 -0.627863 -27.884 9 17 13 0.93 0.42 0.56 0.50 - no geometry warning; 15 clashes; 10 protein contact clashes; high strain Δ 38.9 Open pose
1053 7.8341606907916335 -0.597727 -16.0581 13 18 14 1.00 0.42 0.44 0.62 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 26.1 Open pose
1056 8.01941205110659 -0.671874 -19.5434 11 18 13 0.93 0.58 0.67 0.62 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 34.0 Open pose
1057 59.31380474129694 -0.58019 -19.5224 9 16 13 0.93 0.33 0.33 0.38 - yes excluded; geometry warning; 17 clashes; 1 protein clash 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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