FAIRMol

Z56920485

ID 3320

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (48)
2D structure

SMILES: Cc1cs/c(=[NH+]\C2CCCCC2)n1/N=C\c1ccc(O)c(O)c1O

Formula: C17H22N3O3S+ | MW: 348.4480000000002

LogP: 1.1710199999999993 | TPSA: 91.95

HBA/HBD: 5/4 | RotB: 3

InChIKey: RGGFUBMUOVFZEF-PXNPGEKXSA-O

Recognized patterns

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

Bio motif

Catechol ×2 Resorcinol H-bond acceptor N ×2 H-bond donor ×4 Gatekeeper aromatic Ionizable base

Functional group

Phenol ×3 Imine

Ring system

Benzene Thiazole Cyclohexane
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.565848-
DOCK_BASE_INTER_RANK-0.832656-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT7.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK3.281426-
DOCK_FINAL_RANK4.151256-
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:ARG1411-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:TYR941-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.611565-
DOCK_MAX_CLASH_OVERLAP0.607007-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT32-
DOCK_PRE_RANK2.145828-
DOCK_PRE_RANK2.458798-
DOCK_PRIMARY_POSE_ID49590-
DOCK_PRIMARY_POSE_ID52636-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:PHE396;A:PRO398;A:SER394;A:SER395;A:THR397-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDC(=Nn1ccsc1=[NH+]C1CCCCC1)c1ccccc1-
DOCK_SCAFFOLDC(=Nn1ccsc1=[NH+]C1CCCCC1)c1ccccc1-
DOCK_SCORE-10.771500-
DOCK_SCORE-20.111400-
DOCK_SCORE_INTER-13.580400-
DOCK_SCORE_INTER-19.983700-
DOCK_SCORE_INTER_KCAL-3.243624-
DOCK_SCORE_INTER_KCAL-4.773027-
DOCK_SCORE_INTER_NORM-0.565848-
DOCK_SCORE_INTER_NORM-0.832656-
DOCK_SCORE_INTRA2.808890-
DOCK_SCORE_INTRA-0.127698-
DOCK_SCORE_INTRA_KCAL0.670892-
DOCK_SCORE_INTRA_KCAL-0.030500-
DOCK_SCORE_INTRA_NORM0.117037-
DOCK_SCORE_INTRA_NORM-0.005321-
DOCK_SCORE_KCAL-2.572730-
DOCK_SCORE_KCAL-4.803527-
DOCK_SCORE_NORM-0.448811-
DOCK_SCORE_NORM-0.837977-
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_T20_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC17H22N3O3S+-
DOCK_SOURCE_FORMULAC17H22N3O3S+-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP1.171020-
DOCK_SOURCE_LOGP1.171020-
DOCK_SOURCE_MW348.448000-
DOCK_SOURCE_MW348.448000-
DOCK_SOURCE_NAMEZ56920485-
DOCK_SOURCE_NAMEZ56920485-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA91.950000-
DOCK_SOURCE_TPSA91.950000-
DOCK_STRAIN_DELTA30.926633-
DOCK_STRAIN_DELTA40.207638-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS348.13763898408996Da
FORMULAC17H22N3O3S+-
HBA5-
HBD4-
LOGP1.1710199999999993-
MOL_WEIGHT348.4480000000002g/mol
QED_SCORE0.4956005994028154-
ROTATABLE_BONDS3-
TPSA91.95A^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
T20 T20 dockmulti_91311c650f2e_T20 16
native pose available
 3.2814264020145907 -10.7715 6 0.75 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 32
native pose available
 3.7821088834879544 -20.5994 10 0.71 - Best pose
T20 — T20 16 poses · report dockmulti_91311c650f2e_T20
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
2625 3.2814264020145907 -0.565848 -10.7715 4 7 6 0.75 0.00 0.00 0.00 - no geometry warning; 5 clashes; 4 protein contact clashes; high strain Δ 30.9 Open pose
2635 3.6958092496598565 -0.665016 -20.3237 4 11 7 0.88 0.00 0.00 0.00 - no geometry warning; 9 clashes; 4 protein contact clashes; high strain Δ 28.3 Open pose
2624 4.046809191217994 -0.695508 -17.9316 4 9 7 0.88 0.00 0.00 0.00 - no geometry warning; 8 clashes; 4 protein contact clashes; high strain Δ 41.9 Open pose
2626 4.175377983321283 -0.74779 -14.6374 6 12 6 0.75 0.00 0.00 0.00 - no geometry warning; 8 clashes; 5 protein contact clashes; high strain Δ 37.0 Open pose
2636 4.264307120868439 -0.590879 -14.5239 5 11 6 0.75 0.00 0.00 0.00 - no geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 33.1 Open pose
2632 5.170582920007304 -0.590264 -13.4703 5 10 7 0.88 1.00 1.00 1.00 - no geometry warning; 8 clashes; 6 protein contact clashes; high strain Δ 48.1 Open pose
2627 3.8089109946399287 -0.64253 -16.6986 4 12 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 27.0 Open pose
2629 4.948609148737714 -0.516391 -11.9862 3 10 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 24.2 Open pose
2634 5.834662636710243 -0.636522 -11.8555 6 9 8 1.00 0.50 1.00 1.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 47.9 Open pose
2622 6.2540077121245865 -0.859971 -19.833 5 11 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 40.3 Open pose
2631 6.436738226000117 -0.711748 -16.7791 5 11 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 45.7 Open pose
2630 6.894670849120124 -0.790734 -16.1697 6 11 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 47.1 Open pose
2628 54.3156930033737 -0.679558 -17.5965 7 8 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
2637 54.64520669318868 -0.527361 -13.0981 5 9 5 0.62 0.50 1.00 1.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
2623 55.26490912984348 -0.719314 -14.5385 5 11 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
2633 55.37385505480253 -0.543339 -11.6692 4 6 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
T21 — T21 32 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
2771 3.7821088834879544 -0.816252 -20.5994 5 13 10 0.71 0.25 0.33 0.38 - no geometry warning; 6 clashes; 6 protein contact clashes; high strain Δ 32.8 Open pose
2796 3.9449889288147 -0.855359 -14.1993 8 17 14 1.00 0.33 0.44 0.50 - no geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 30.9 Open pose
2772 4.095349504068321 -0.908255 -19.0311 6 15 12 0.86 0.33 0.33 0.38 - no geometry warning; 8 clashes; 7 protein contact clashes; high strain Δ 29.1 Open pose
2780 4.151255784586885 -0.832656 -20.1114 6 15 13 0.93 0.33 0.33 0.38 - no geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 40.2 Open pose
2792 4.209317700003131 -0.905053 -19.0511 7 15 12 0.86 0.33 0.33 0.50 - no geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 31.9 Open pose
2789 4.327239779297763 -0.942753 -18.0182 6 16 13 0.93 0.33 0.44 0.62 - no geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 25.4 Open pose
2783 4.399753592677774 -0.837377 -20.1449 6 15 13 0.93 0.42 0.56 0.62 - no geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 43.4 Open pose
2768 4.563940597954615 -0.984528 -22.8507 6 14 12 0.86 0.33 0.33 0.38 - no geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 46.0 Open pose
2786 5.539284592262793 -0.982259 -16.6247 8 16 11 0.79 0.33 0.44 0.50 - no geometry warning; 9 clashes; 10 protein contact clashes; high strain Δ 34.9 Open pose
2781 5.5958721265012645 -1.01736 -20.6275 6 17 13 0.93 0.33 0.44 0.62 - no geometry warning; 8 clashes; 10 protein contact clashes; high strain Δ 39.5 Open pose
2794 5.970827413045733 -0.978535 -21.6488 10 16 11 0.79 0.33 0.44 0.50 - no geometry warning; 7 clashes; 12 protein contact clashes; high strain Δ 39.3 Open pose
2777 6.1325746822217875 -0.86207 -19.4407 10 18 13 0.93 0.33 0.44 0.50 - no geometry warning; 8 clashes; 13 protein contact clashes; high strain Δ 35.1 Open pose
2769 6.858678928215463 -0.87917 -13.6349 8 17 12 0.86 0.33 0.44 0.62 - no geometry warning; 9 clashes; 16 protein contact clashes; high strain Δ 27.6 Open pose
2791 5.07831706482848 -0.793492 -19.4057 6 12 11 0.79 0.33 0.33 0.38 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 27.6 Open pose
2774 5.786027035205432 -0.996789 -20.02 8 16 11 0.79 0.33 0.44 0.50 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 29.3 Open pose
2767 5.795021556521035 -0.863905 -22.8208 7 11 8 0.57 0.25 0.22 0.25 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 38.9 Open pose
2775 6.309591719486378 -0.800455 -19.8078 7 13 13 0.93 0.33 0.33 0.50 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 38.1 Open pose
2793 6.484351474700699 -0.895866 -22.4601 10 18 13 0.93 0.33 0.44 0.50 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 23.6 Open pose
2765 6.605224569616864 -0.993738 -19.1294 8 18 13 0.93 0.33 0.44 0.50 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 41.0 Open pose
2773 6.745589395143337 -1.00379 -18.9449 8 18 13 0.93 0.33 0.44 0.50 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 36.2 Open pose
2787 6.867601251701268 -0.705898 -18.8224 6 13 10 0.71 0.33 0.33 0.38 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 24.3 Open pose
2785 6.9114222520148605 -0.987604 -13.0795 5 16 12 0.86 0.25 0.33 0.38 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 38.3 Open pose
2778 6.972186559300416 -0.942271 -23.0287 10 17 12 0.86 0.33 0.44 0.50 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 41.3 Open pose
2782 8.169949269786825 -0.805914 -21.1718 6 15 13 0.93 0.33 0.44 0.50 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 28.6 Open pose
2766 55.25119250961369 -0.968828 -23.7706 11 18 13 0.93 0.33 0.44 0.50 - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
2790 55.66778292675416 -0.793193 -17.3094 7 15 13 0.93 0.33 0.44 0.50 - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
2779 56.24408724720206 -0.801418 -21.0577 5 14 11 0.79 0.33 0.33 0.38 - yes excluded; geometry warning; 8 clashes; 2 protein clashes Open pose
2770 56.32588709753653 -0.991479 -21.3903 8 18 13 0.93 0.33 0.44 0.50 - yes excluded; geometry warning; 6 clashes; 2 protein clashes Open pose
2795 59.315344713750896 -0.700561 -17.0795 8 16 13 0.93 0.33 0.33 0.38 - yes excluded; geometry warning; 10 clashes; 3 protein clashes Open pose
2784 60.835508143863684 -0.970752 -23.4987 6 17 14 1.00 0.25 0.22 0.25 - yes excluded; geometry warning; 5 clashes; 5 protein clashes Open pose
2788 61.63451089781688 -0.926847 -16.3795 7 18 14 1.00 0.33 0.33 0.38 - yes excluded; geometry warning; 6 clashes; 5 protein clashes Open pose
2776 62.33871431241268 -0.936732 -21.517 7 16 13 0.93 0.25 0.22 0.25 - yes excluded; geometry warning; 5 clashes; 5 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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