FAIRMol

Z56911531

ID 2

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

SMILES: C/[NH+]=c1/scc(-c2cccs2)n1/N=C\c1ccc(O)c(O)c1O

Formula: C15H14N3O3S2+ | MW: 348.42900000000003

LogP: 0.8881999999999999 | TPSA: 91.95

HBA/HBD: 6/4 | RotB: 3

InChIKey: LBXQSZJEANWEQV-DNPDISKISA-O

Recognized patterns

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

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 Thiophene Thiazole
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.913775-
DOCK_BASE_INTER_RANK-0.837053-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT8.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK1.560420-
DOCK_FINAL_RANK1.705971-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER601-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.606174-
DOCK_MAX_CLASH_OVERLAP0.610173-
DOCK_POSE_COUNT32-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK0.802347-
DOCK_PRE_RANK0.968263-
DOCK_PRIMARY_POSE_ID2723-
DOCK_PRIMARY_POSE_ID44116-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLN36;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:GLU18;A:ILE106;A:ILE339;A:LEU17;A:SER109;A:SER14;A:TRP21;A:TYR110-
DOCK_SCAFFOLD[NH2+]=c1scc(-c2cccs2)n1N=Cc1ccccc1-
DOCK_SCAFFOLD[NH2+]=c1scc(-c2cccs2)n1N=Cc1ccccc1-
DOCK_SCORE-22.217100-
DOCK_SCORE-23.052900-
DOCK_SCORE_INTER-21.016800-
DOCK_SCORE_INTER-19.252200-
DOCK_SCORE_INTER_KCAL-5.019779-
DOCK_SCORE_INTER_KCAL-4.598311-
DOCK_SCORE_INTER_NORM-0.913775-
DOCK_SCORE_INTER_NORM-0.837053-
DOCK_SCORE_INTRA-1.200270-
DOCK_SCORE_INTRA-3.800710-
DOCK_SCORE_INTRA_KCAL-0.286680-
DOCK_SCORE_INTRA_KCAL-0.907784-
DOCK_SCORE_INTRA_NORM-0.052186-
DOCK_SCORE_INTRA_NORM-0.165248-
DOCK_SCORE_KCAL-5.306465-
DOCK_SCORE_KCAL-5.506093-
DOCK_SCORE_NORM-0.965960-
DOCK_SCORE_NORM-1.002300-
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_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC15H14N3O3S2+-
DOCK_SOURCE_FORMULAC15H14N3O3S2+-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_LOGP0.888200-
DOCK_SOURCE_LOGP0.888200-
DOCK_SOURCE_MW348.429000-
DOCK_SOURCE_MW348.429000-
DOCK_SOURCE_NAMEZ56911531-
DOCK_SOURCE_NAMEZ56911531-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA91.950000-
DOCK_SOURCE_TPSA91.950000-
DOCK_STRAIN_DELTA24.634552-
DOCK_STRAIN_DELTA24.295131-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT18-
EXACT_MASS348.04710972809Da
FORMULAC15H14N3O3S2+-
HBA6-
HBD4-
LOGP0.8881999999999999-
MOL_WEIGHT348.42900000000003g/mol
QED_SCORE0.41836598353056265-
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
T02 T02 dockmulti_91311c650f2e_T02 32
native pose available
 1.5604197035524388 -22.2171 17 0.81 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 16
native pose available
 1.7059713643461074 -23.0529 6 0.46 - Best pose
T02 — T02 32 poses · report dockmulti_91311c650f2e_T02
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
2723 1.5604197035524388 -0.913775 -22.2171 1 17 17 0.81 0.00 0.00 0.00 - no geometry warning; 4 clashes; 2 protein contact clashes; high strain Δ 24.6 Open pose
2735 2.3111223783425956 -0.982622 -22.4013 2 16 16 0.76 0.00 0.00 0.00 - no geometry warning; 4 clashes; 4 protein contact clashes; high strain Δ 25.6 Open pose
2719 2.443999222667504 -1.08329 -28.6246 3 15 15 0.71 0.00 0.00 0.00 - no geometry warning; 6 clashes; 3 protein contact clashes; high strain Δ 29.3 Open pose
2731 2.5119241442476508 -0.935561 -19.97 3 16 16 0.76 0.00 0.00 0.00 - no geometry warning; 5 clashes; 3 protein contact clashes; high strain Δ 30.2 Open pose
2711 2.7208662803081243 -1.09767 -28.3151 3 16 16 0.76 0.00 0.00 0.00 - no geometry warning; 6 clashes; 4 protein contact clashes; high strain Δ 30.8 Open pose
2727 2.7595859848853452 -0.974629 -23.1355 3 15 15 0.71 0.00 0.00 0.00 - no geometry warning; 4 clashes; 5 protein contact clashes; high strain Δ 33.4 Open pose
2718 2.8147308630186267 -0.988936 -21.1968 2 18 18 0.86 0.00 0.00 0.00 - no geometry warning; 5 clashes; 3 protein contact clashes; high strain Δ 32.7 Open pose
2710 3.029289646652832 -0.968187 -19.9388 1 17 17 0.81 0.00 0.00 0.00 - no geometry warning; 4 clashes; 3 protein contact clashes; high strain Δ 41.7 Open pose
2722 3.0405012201603463 -0.899559 -18.7293 2 16 16 0.76 0.00 0.00 0.00 - no geometry warning; 4 clashes; 3 protein contact clashes; high strain Δ 42.0 Open pose
2737 3.0528231105701473 -1.16313 -27.565 7 15 11 0.52 0.00 0.20 0.20 - no geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 29.1 Open pose
2715 3.4672852949471844 -0.986468 -22.6932 3 14 14 0.67 0.00 0.00 0.00 - no geometry warning; 6 clashes; 6 protein contact clashes; high strain Δ 33.2 Open pose
2714 3.440963953338777 -0.944613 -21.5359 3 18 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 5 clashes; 1 protein clash; moderate strain Δ 15.0 Open pose
2734 3.6230834723422647 -0.966563 -20.9662 1 17 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 26.8 Open pose
2739 4.140794520963718 -0.93285 -22.1859 4 14 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 36.2 Open pose
2726 5.244296371748054 -1.03678 -25.2534 3 15 15 0.71 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 8 protein contact clashes; high strain Δ 34.4 Open pose
2721 5.484065974017065 -1.18397 -25.2273 5 16 12 0.57 0.00 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 40.9 Open pose
2736 5.85566946690933 -1.20895 -29.0923 5 17 13 0.62 0.00 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 26.7 Open pose
2716 6.169568233495898 -1.18321 -26.0767 5 17 12 0.57 0.00 0.20 0.20 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 29.9 Open pose
2708 6.353841363669128 -1.22504 -24.9577 6 18 13 0.62 0.00 0.20 0.20 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 35.0 Open pose
2728 6.6765937669926085 -1.15455 -28.6266 6 17 13 0.62 0.00 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 25.4 Open pose
2729 6.971296429575896 -1.07441 -24.8012 8 19 14 0.67 0.00 0.20 0.40 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 26.5 Open pose
2724 7.882734148557311 -1.18142 -25.8765 5 20 15 0.71 0.00 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 38.1 Open pose
2712 7.927944404961771 -1.17532 -26.4727 6 18 13 0.62 0.00 0.20 0.20 - yes excluded; geometry warning; 5 clashes; 3 protein clashes; high strain Δ 26.4 Open pose
2732 8.355355084833475 -1.1045 -24.7218 4 16 12 0.57 0.00 0.20 0.20 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 39.5 Open pose
2709 56.102615384697685 -1.18289 -24.5438 6 16 13 0.62 0.00 0.20 0.20 - yes excluded; geometry warning; 3 clashes; 2 protein clashes Open pose
2720 56.19276090477691 -1.10571 -24.4697 6 17 13 0.62 0.00 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 3 protein clashes Open pose
2717 56.42485553884677 -1.20664 -21.8632 5 17 12 0.57 0.00 0.20 0.20 - yes excluded; geometry warning; 3 clashes; 2 protein clashes Open pose
2733 57.03410752473975 -1.20914 -28.1663 4 16 12 0.57 0.00 0.20 0.20 - yes excluded; geometry warning; 5 clashes; 3 protein clashes Open pose
2725 57.766481230636224 -1.22848 -29.8795 5 17 12 0.57 0.00 0.20 0.20 - yes excluded; geometry warning; 5 clashes; 3 protein clashes Open pose
2730 57.90645406253977 -0.982383 -22.0458 5 12 9 0.43 0.00 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 3 protein clashes Open pose
2738 59.27022752420904 -1.10992 -23.6974 8 15 9 0.43 0.00 0.20 0.20 - yes excluded; geometry warning; 5 clashes; 3 protein clashes Open pose
2713 59.317884329959696 -1.32078 -28.2185 4 17 12 0.57 0.00 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 4 protein clashes Open pose
T18 — T18 16 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
2029 1.7059713643461074 -0.837053 -23.0529 5 8 6 0.46 - - - - no geometry warning; 5 clashes; 2 protein contact clashes; high strain Δ 24.3 Open pose
2041 2.5439755131995523 -0.740474 -21.248 5 9 7 0.54 - - - - no geometry warning; 5 clashes; 4 protein contact clashes; high strain Δ 25.0 Open pose
2032 2.8224908567566755 -0.8561 -21.5287 5 9 7 0.54 - - - - no geometry warning; 6 clashes; 3 protein contact clashes; high strain Δ 35.6 Open pose
2033 2.8830022927260677 -0.693302 -17.6633 3 11 3 0.23 - - - - no geometry warning; 4 clashes; 6 protein contact clashes; high strain Δ 20.3 Open pose
2036 3.2718526512040342 -0.577733 -15.9609 4 8 6 0.46 - - - - no geometry warning; 5 clashes; 4 protein contact clashes; high strain Δ 33.8 Open pose
2030 3.455771088204806 -0.788762 -18.9118 7 13 7 0.54 - - - - no geometry warning; 5 clashes; 6 protein contact clashes; high strain Δ 27.5 Open pose
2037 3.545850608455604 -0.682465 -18.9718 4 9 7 0.54 - - - - no geometry warning; 6 clashes; 3 protein contact clashes; high strain Δ 43.0 Open pose
2028 3.6055367436199335 -0.9424 -21.5142 6 8 7 0.54 - - - - no geometry warning; 5 clashes; 2 protein contact clashes; high strain Δ 54.4 Open pose
2039 3.629856557472742 -0.699599 -13.3474 3 7 7 0.54 - - - - no geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 25.8 Open pose
2035 3.6957795670297346 -0.686793 -14.8885 5 10 6 0.46 - - - - no geometry warning; 3 clashes; 8 protein contact clashes; high strain Δ 29.1 Open pose
2027 4.324578345788533 -0.718888 -17.846 4 8 8 0.62 - - - - no geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 35.8 Open pose
2040 4.198066759162342 -0.73896 -14.4806 8 12 6 0.46 - - - - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 32.2 Open pose
2034 53.10310312177632 -0.760402 -16.8035 4 7 7 0.54 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash Open pose
2038 54.8401540411849 -0.702908 -20.8888 2 7 7 0.54 - - - - yes excluded; geometry warning; 5 clashes; 1 protein clash Open pose
2031 55.13596661923141 -0.784891 -15.483 2 13 7 0.54 - - - - yes excluded; geometry warning; 5 clashes; 2 protein clashes Open pose
2026 56.54704593447909 -0.784632 -21.7784 9 13 7 0.54 - - - - yes excluded; geometry warning; 5 clashes; 3 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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⚗ AI Structural Analysis

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