FAIRMol

TC322

ID 2303

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (16)
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-YPJZEPPUSA-N

Recognized patterns

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

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
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.760959-
DOCK_BASE_INTER_RANK-0.842945-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK5.196984-
DOCK_FINAL_RANK5.113241-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:GLU1351-
DOCK_IFP::A:GLU1381-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:MET981-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:MET781-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.622435-
DOCK_MAX_CLASH_OVERLAP0.622363-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK3.991450-
DOCK_PRE_RANK4.056207-
DOCK_PRIMARY_POSE_ID23659-
DOCK_PRIMARY_POSE_ID50916-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:GLU138;A:HIS105;A:HIS141;B:ARG46;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:GLU135;A:HIS102;A:MET98;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDN=C(CCc1ccccc1)CC(=O)COCC1CNc2ccccc2O1-
DOCK_SCAFFOLDN=C(CCc1ccccc1)CC(=O)COCC1CNc2ccccc2O1-
DOCK_SCORE-17.168300-
DOCK_SCORE-21.739800-
DOCK_SCORE_INTER-24.350700-
DOCK_SCORE_INTER-26.974200-
DOCK_SCORE_INTER_KCAL-5.816067-
DOCK_SCORE_INTER_KCAL-6.442680-
DOCK_SCORE_INTER_NORM-0.760959-
DOCK_SCORE_INTER_NORM-0.842945-
DOCK_SCORE_INTRA7.182390-
DOCK_SCORE_INTRA5.234470-
DOCK_SCORE_INTRA_KCAL1.715485-
DOCK_SCORE_INTRA_KCAL1.250232-
DOCK_SCORE_INTRA_NORM0.224450-
DOCK_SCORE_INTRA_NORM0.163577-
DOCK_SCORE_KCAL-4.100580-
DOCK_SCORE_KCAL-5.192464-
DOCK_SCORE_NORM-0.536509-
DOCK_SCORE_NORM-0.679368-
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_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.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_DELTA32.092222-
DOCK_STRAIN_DELTA29.617240-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT12-
DOCK_TARGETT21-
EXACT_MASS440.231122124Da
FORMULAC25H32N2O5-
HBA7-
HBD4-
LOGP4.214430000000003-
MOL_WEIGHT440.5400000000002g/mol
QED_SCORE0.343212720387513-
ROTATABLE_BONDS9-
TPSA111.87A^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 8
native pose available
 5.1132408990290035 -21.7398 13 0.93 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 8
native pose available
 5.196983639312416 -17.1683 15 0.94 - Best pose
T21 — T21 8 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
1060 5.1132408990290035 -0.842945 -21.7398 14 16 13 0.93 0.58 0.67 0.75 - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 29.6 Open pose
1065 5.725216468083115 -0.763645 -19.0741 13 17 14 1.00 0.50 0.56 0.62 - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 43.5 Open pose
1061 6.1123027509738765 -0.672534 -18.617 9 15 13 0.93 0.50 0.67 0.62 - no geometry warning; 14 clashes; 10 protein contact clashes; high strain Δ 25.4 Open pose
1062 7.557450436965027 -0.755784 -17.926 8 15 13 0.93 0.50 0.67 0.62 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 37.6 Open pose
1059 7.785562147649626 -0.643364 -12.8061 9 16 14 1.00 0.33 0.44 0.50 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 47.1 Open pose
1058 7.984835800417349 -0.721031 -16.9622 8 18 13 0.93 0.25 0.33 0.50 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 49.8 Open pose
1064 9.166927848160839 -0.736002 -14.3331 7 15 14 1.00 0.50 0.67 0.75 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 43.9 Open pose
1063 9.611005168742851 -0.776287 -22.0858 10 17 14 1.00 0.50 0.56 0.75 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 59.8 Open pose
T12 — T12 8 poses · report dockmulti_91311c650f2e_T12
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
716 5.196983639312416 -0.760959 -17.1683 13 17 15 0.94 0.67 0.80 0.80 - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 32.1 Open pose
721 7.02086643889656 -0.90648 -21.9562 11 17 15 0.94 0.42 0.50 0.60 - no geometry warning; 12 clashes; 12 protein contact clashes; high strain Δ 40.3 Open pose
718 8.287781425329106 -0.760608 -21.3979 10 18 16 1.00 0.42 0.50 0.60 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 61.6 Open pose
715 8.395542241711665 -0.771271 -13.2915 9 18 15 0.94 0.42 0.50 0.60 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 44.1 Open pose
714 8.557213100292092 -0.996019 -25.1959 11 17 15 0.94 0.50 0.60 0.70 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 57.2 Open pose
720 10.265501255116405 -0.743968 -17.2417 12 17 16 1.00 0.67 0.80 0.80 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 56.8 Open pose
719 11.431926500459873 -0.819478 -22.0117 9 17 14 0.88 0.25 0.30 0.40 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 35.3 Open pose
717 11.806541219754026 -0.799505 -18.1948 11 17 15 0.94 0.33 0.40 0.50 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 28.2 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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