FAIRMol

TC321

ID 738

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (10)
2D structure

SMILES: Cc1cc(C)c2c(c1C)O[C@](C)(COCc1cc(CCc3ccc(O)c(O)c3)no1)C[N@@H+]2Cc1ccccc1

Formula: C32H37N2O5+ | MW: 529.6570000000003

LogP: 4.880760000000006 | TPSA: 89.39

HBA/HBD: 6/3 | RotB: 9

InChIKey: YMEUUXSFAWRUAJ-YTTGMZPUSA-O

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

Catechol H-bond acceptor N H-bond acceptor O ×3 H-bond donor ×3 Gatekeeper aromatic ×3

Functional group

Phenol ×2 Aryl ether Ether ×2

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.628246-
DOCK_BASE_INTER_RANK-0.378276-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK7.683266-
DOCK_FINAL_RANK5.062689-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.639197-
DOCK_MAX_CLASH_OVERLAP0.620888-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK5.601492-
DOCK_PRE_RANK3.589600-
DOCK_PRIMARY_POSE_ID5364-
DOCK_PRIMARY_POSE_ID43257-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ARG48;A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:SER44;A:SER86;A:THR83;A:TRP47;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ASP116;A:CYS52;A:GLU18;A:GLY112;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDc1ccc(CCc2cc(COCC3C[NH+](Cc4ccccc4)c4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2cc(COCC3C[NH+](Cc4ccccc4)c4ccccc4O3)on2)cc1-
DOCK_SCORE-19.030000-
DOCK_SCORE-9.767760-
DOCK_SCORE_INTER-24.501600-
DOCK_SCORE_INTER-14.752800-
DOCK_SCORE_INTER_KCAL-5.852109-
DOCK_SCORE_INTER_KCAL-3.523647-
DOCK_SCORE_INTER_NORM-0.628246-
DOCK_SCORE_INTER_NORM-0.378276-
DOCK_SCORE_INTRA5.471620-
DOCK_SCORE_INTRA4.985010-
DOCK_SCORE_INTRA_KCAL1.306875-
DOCK_SCORE_INTRA_KCAL1.190650-
DOCK_SCORE_INTRA_NORM0.140298-
DOCK_SCORE_INTRA_NORM0.127821-
DOCK_SCORE_KCAL-4.545239-
DOCK_SCORE_KCAL-2.332990-
DOCK_SCORE_NORM-0.487948-
DOCK_SCORE_NORM-0.250455-
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_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC32H37N2O5+-
DOCK_SOURCE_FORMULAC32H37N2O5+-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_LOGP4.880760-
DOCK_SOURCE_LOGP4.880760-
DOCK_SOURCE_MW529.657000-
DOCK_SOURCE_MW529.657000-
DOCK_SOURCE_NAMETC321-
DOCK_SOURCE_NAMETC321-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA89.390000-
DOCK_SOURCE_TPSA89.390000-
DOCK_STRAIN_DELTA46.696229-
DOCK_STRAIN_DELTA36.551485-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT18-
EXACT_MASS529.2696987040899Da
FORMULAC32H37N2O5+-
HBA6-
HBD3-
LOGP4.880760000000006-
MOL_WEIGHT529.6570000000003g/mol
QED_SCORE0.26794547980081196-
ROTATABLE_BONDS9-
TPSA89.39A^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
T18 T18 dockmulti_91311c650f2e_T18 4
native pose available
 5.06268909189742 -9.76776 11 0.85 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 6
native pose available
 7.683265756501406 -19.03 11 0.55 - Best pose
T18 — T18 4 poses · report dockmulti_91311c650f2e_T18
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
1170 5.06268909189742 -0.378276 -9.76776 5 16 11 0.85 - - - - no geometry warning; 14 clashes; 3 protein contact clashes; high strain Δ 36.6 Open pose
1169 6.4184126052151145 -0.411389 -18.3599 4 13 8 0.62 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 25.2 Open pose
1167 8.362434380008889 -0.42812 -11.9708 4 15 8 0.62 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 29.5 Open pose
1168 59.82585829806636 -0.513525 -11.719 5 16 12 0.92 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
T03 — T03 6 poses · report dockmulti_91311c650f2e_T03
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
2046 7.683265756501406 -0.628246 -19.03 3 17 11 0.55 0.00 0.00 0.00 - no geometry warning; 14 clashes; 11 protein contact clashes; high strain Δ 46.7 Open pose
2048 9.23219460399084 -0.881205 -25.7326 5 20 14 0.70 0.29 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 29.4 Open pose
2043 9.928660641867628 -0.606812 -17.2702 8 12 10 0.50 0.43 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 25.3 Open pose
2045 10.485068897759103 -0.665369 -23.8114 7 10 7 0.35 0.29 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 50.8 Open pose
2044 16.601103047703894 -0.692056 -22.7877 5 22 17 0.85 0.29 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 6 protein clashes; high strain Δ 26.1 Open pose
2047 58.55738027161178 -0.699369 -19.8558 4 16 13 0.65 0.29 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 2 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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