FAIRMol

Z56775559

ID 1759

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

SMILES: C/C(=N/NC(=O)c1ccc(O[C@@H]2OCCO[C@@H]2Oc2ccc(/C(O)=N/N=C(\C)c3ccncc3)cc2)cc1)c1ccncc1

Formula: C32H30N6O6 | MW: 594.6280000000003

LogP: 4.516200000000004 | TPSA: 149.11

HBA/HBD: 10/2 | RotB: 10

InChIKey: HRDOEMHGWCTKMW-ZIBDGKGDSA-N

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×5 H-bond acceptor O ×5 H-bond donor ×2 Gatekeeper aromatic ×2 Metal chelator ×2

Functional group

Carbonyl Amide Aryl ether ×2 Imine ×3 Ether ×4 Acetal ×2

Ring system

Benzene ×2 Pyridine ×2 Dioxane
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.765013-
DOCK_BASE_INTER_RANK-0.328320-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT24.000000-
DOCK_CLASH_COUNT27.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK8.230165-
DOCK_FINAL_RANK9.463420-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.658145-
DOCK_MAX_CLASH_OVERLAP0.669453-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK6.424163-
DOCK_PRE_RANK7.000040-
DOCK_PRIMARY_POSE_ID14878-
DOCK_PRIMARY_POSE_ID44502-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TRP221;A:TYR174;A:TYR98;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDO=C(NN=Cc1ccncc1)c1ccc(OC2OCCOC2Oc2ccc(C=NN=Cc3ccncc3)cc2)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccncc1)c1ccc(OC2OCCOC2Oc2ccc(C=NN=Cc3ccncc3)cc2)cc1-
DOCK_SCORE-38.002200-
DOCK_SCORE-14.408000-
DOCK_SCORE_INTER-33.660600-
DOCK_SCORE_INTER-14.446100-
DOCK_SCORE_INTER_KCAL-8.039700-
DOCK_SCORE_INTER_KCAL-3.450393-
DOCK_SCORE_INTER_NORM-0.765013-
DOCK_SCORE_INTER_NORM-0.328320-
DOCK_SCORE_INTRA-4.379720-
DOCK_SCORE_INTRA0.038034-
DOCK_SCORE_INTRA_KCAL-1.046079-
DOCK_SCORE_INTRA_KCAL0.009084-
DOCK_SCORE_INTRA_NORM-0.099539-
DOCK_SCORE_INTRA_NORM0.000864-
DOCK_SCORE_KCAL-9.076673-
DOCK_SCORE_KCAL-3.441293-
DOCK_SCORE_NORM-0.863687-
DOCK_SCORE_NORM-0.327456-
DOCK_SCORE_RESTR0.038042-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000865-
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_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC32H30N6O6-
DOCK_SOURCE_FORMULAC32H30N6O6-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS44.000000-
DOCK_SOURCE_HEAVY_ATOMS44.000000-
DOCK_SOURCE_LOGP4.516200-
DOCK_SOURCE_LOGP4.516200-
DOCK_SOURCE_MW594.628000-
DOCK_SOURCE_MW594.628000-
DOCK_SOURCE_NAMEZ56775559-
DOCK_SOURCE_NAMEZ56775559-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA149.110000-
DOCK_SOURCE_TPSA149.110000-
DOCK_STRAIN_DELTA42.100018-
DOCK_STRAIN_DELTA53.056332-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT18-
EXACT_MASS594.22268268Da
FORMULAC32H30N6O6-
HBA10-
HBD2-
LOGP4.516200000000004-
MOL_WEIGHT594.6280000000003g/mol
QED_SCORE0.1547047355261816-
ROTATABLE_BONDS10-
TPSA149.11A^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
T08 T08 dockmulti_91311c650f2e_T08 8
native pose available
 8.230164536511321 -38.0022 15 0.79 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 8
native pose available
 9.463420201034925 -14.408 10 0.77 - Best pose
T08 — T08 8 poses · report dockmulti_91311c650f2e_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
2025 8.230164536511321 -0.765013 -38.0022 6 17 15 0.79 0.17 0.20 0.60 - no geometry warning; 24 clashes; 8 protein contact clashes; high strain Δ 42.1 Open pose
2022 9.066967937588316 -0.71292 -29.1281 6 17 15 0.79 0.17 0.20 0.60 - no geometry warning; 23 clashes; 13 protein contact clashes; high strain Δ 33.0 Open pose
2020 9.129511826097113 -0.704178 -27.5857 6 18 16 0.84 0.17 0.20 0.60 - no geometry warning; 26 clashes; 11 protein contact clashes; high strain Δ 35.9 Open pose
2026 9.272305746300539 -0.674334 -32.4598 4 18 15 0.79 0.17 0.20 0.20 - no geometry warning; 30 clashes; 6 protein contact clashes; high strain Δ 46.8 Open pose
2027 9.72746591317833 -0.660023 -33.1909 7 16 14 0.74 0.50 0.40 0.40 - yes excluded; geometry warning; 24 clashes; 1 protein clash; high strain Δ 48.6 Open pose
2021 10.623295542465868 -0.775909 -31.3201 6 17 15 0.79 0.17 0.20 0.60 - yes excluded; geometry warning; 23 clashes; 1 protein clash; high strain Δ 35.9 Open pose
2023 59.58483106666785 -0.625555 -25.6831 3 16 12 0.63 0.17 0.20 0.20 - yes excluded; geometry warning; 28 clashes; 1 protein clash Open pose
2024 61.09664787382164 -0.651436 -28.2792 4 15 13 0.68 0.17 0.20 0.40 - yes excluded; geometry warning; 27 clashes; 2 protein clashes Open pose
T18 — T18 8 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
2415 9.463420201034925 -0.32832 -14.408 4 15 10 0.77 - - - - no geometry warning; 27 clashes; 6 protein contact clashes; high strain Δ 53.1 Open pose
2413 8.565013239173144 -0.315037 -15.8557 3 9 7 0.54 - - - - yes excluded; geometry warning; 25 clashes; 1 protein clash; high strain Δ 33.5 Open pose
2411 9.652909441772138 -0.320351 -14.8151 4 15 10 0.77 - - - - yes excluded; geometry warning; 26 clashes; 1 protein clash; high strain Δ 36.0 Open pose
2414 10.475651563330647 -0.366035 -20.7555 3 10 9 0.69 - - - - yes excluded; geometry warning; 26 clashes; 1 protein clash; high strain Δ 47.9 Open pose
2410 11.299070966483026 -0.447433 -14.7344 4 18 8 0.62 - - - - yes excluded; geometry warning; 26 clashes; 1 protein clash; high strain Δ 43.4 Open pose
2417 11.447906591701287 -0.370779 -20.8942 3 16 9 0.69 - - - - yes excluded; geometry warning; 28 clashes; 1 protein clash; high strain Δ 45.1 Open pose
2416 59.741174019264946 -0.479909 -24.179 3 18 11 0.85 - - - - yes excluded; geometry warning; 27 clashes; 1 protein clash Open pose
2412 61.42498734335477 -0.448592 -16.3487 3 18 11 0.85 - - - - yes excluded; geometry warning; 25 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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