FAIRMol

TC322

ID 486

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

SMILES: [H]/N=C(\CCc1ccc(O)c(O)c1)CC(=O)COC[C@]1(C)CNc2c(C)cc(C)c(C)c2O1

Formula: C25H32N2O5 | MW: 440.5400000000002

LogP: 4.214430000000003 | TPSA: 111.87

HBA/HBD: 7/4 | RotB: 9

InChIKey: DVZQILZXOGCUQA-IDHKNCDOSA-N

Recognized patterns

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

Bio motif

Catechol H-bond acceptor O ×3 H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base Lipinski HMW fragment

Functional group

Carbonyl Ketone Secondary amine Phenol ×2 Aryl ether Imine Ether ×2

Ring system

Benzene ×2 Benzomorpholine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.807286-
DOCK_BASE_INTER_RANK-0.995215-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID8-
DOCK_FINAL_RANK2.773270-
DOCK_FINAL_RANK2.908686-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.632977-
DOCK_MAX_CLASH_OVERLAP0.624561-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.701175-
DOCK_PRE_RANK2.871393-
DOCK_PRIMARY_POSE_ID296-
DOCK_PRIMARY_POSE_ID4975-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t08-
DOCK_RESIDUE_CONTACTSA:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS13;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:TYR98;A:VAL206;A:VAL211-
DOCK_SCAFFOLDN=C(CCc1ccccc1)CC(=O)COCC1CNc2ccccc2O1-
DOCK_SCAFFOLDN=C(CCc1ccccc1)CC(=O)COCC1CNc2ccccc2O1-
DOCK_SCORE-24.283000-
DOCK_SCORE-22.724200-
DOCK_SCORE_INTER-25.833200-
DOCK_SCORE_INTER-31.846900-
DOCK_SCORE_INTER_KCAL-6.170156-
DOCK_SCORE_INTER_KCAL-7.606505-
DOCK_SCORE_INTER_NORM-0.807286-
DOCK_SCORE_INTER_NORM-0.995215-
DOCK_SCORE_INTRA1.550210-
DOCK_SCORE_INTRA9.122680-
DOCK_SCORE_INTRA_KCAL0.370261-
DOCK_SCORE_INTRA_KCAL2.178916-
DOCK_SCORE_INTRA_NORM0.048444-
DOCK_SCORE_INTRA_NORM0.285084-
DOCK_SCORE_KCAL-5.799897-
DOCK_SCORE_KCAL-5.427584-
DOCK_SCORE_NORM-0.758842-
DOCK_SCORE_NORM-0.710131-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC25H32N2O5-
DOCK_SOURCE_FORMULAC25H32N2O5-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP4.214430-
DOCK_SOURCE_LOGP4.214430-
DOCK_SOURCE_MW440.540000-
DOCK_SOURCE_MW440.540000-
DOCK_SOURCE_NAMETC322-
DOCK_SOURCE_NAMETC322-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA111.870000-
DOCK_SOURCE_TPSA111.870000-
DOCK_STRAIN_DELTA44.710126-
DOCK_STRAIN_DELTA28.048663-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT08-
EXACT_MASS440.231122124Da
FORMULAC25H32N2O5-
HBA7-
HBD4-
LOGP4.214430000000003-
MOL_WEIGHT440.5400000000002g/mol
QED_SCORE0.343212720387513-
ROTATABLE_BONDS9-
TPSA111.87A^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
T01 T01 selection_import_t01 1
native pose available
 2.7732698524951354 -24.283 15 0.71 - Best pose
T08 T08 selection_import_t08 1
native pose available
 2.908685936879818 -22.7242 15 0.79 - Best pose
T01 — T01 1 poses · report selection_import_t01
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
296 2.7732698524951354 -0.807286 -24.283 5 18 15 0.71 0.20 0.20 0.20 - no geometry warning; 11 clashes; 1 protein clash; high strain Δ 44.7 Open pose
T08 — T08 1 poses · report selection_import_t08
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
234 2.908685936879818 -0.995215 -22.7242 8 19 15 0.79 0.17 0.40 0.40 - no geometry warning; 14 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 28.0 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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