FAIRMol

Z56900576

ID 8

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (20)
2D structure

SMILES: C=CC/[NH+]=c1/scc(-c2ccco2)n1/N=C\c1ccc(O)c(O)c1O

Formula: C17H16N3O4S+ | MW: 358.39900000000017

LogP: 0.9758999999999995 | TPSA: 105.09000000000002

HBA/HBD: 6/4 | RotB: 5

InChIKey: YEIYHBVAYULOAK-OLHYDQNWSA-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 acceptor O H-bond donor ×4 Gatekeeper aromatic Ionizable base

Functional group

Phenol ×3 Imine Alkene Vinyl

Ring system

Benzene Furan Thiazole
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.849588-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENT_ID1-
DOCK_FINAL_RANK2.266048-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
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:SER601-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.607958-
DOCK_POSE_COUNT20-
DOCK_PRE_RANK1.479142-
DOCK_PRIMARY_POSE_ID2795-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_SCAFFOLD[NH2+]=c1scc(-c2ccco2)n1N=Cc1ccccc1-
DOCK_SCORE-28.216800-
DOCK_SCORE_INTER-21.239700-
DOCK_SCORE_INTER_KCAL-5.073017-
DOCK_SCORE_INTER_NORM-0.849588-
DOCK_SCORE_INTRA-6.977060-
DOCK_SCORE_INTRA_KCAL-1.666443-
DOCK_SCORE_INTRA_NORM-0.279083-
DOCK_SCORE_KCAL-6.739470-
DOCK_SCORE_NORM-1.128670-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FORMULAC17H16N3O4S+-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_LOGP0.975900-
DOCK_SOURCE_MW358.399000-
DOCK_SOURCE_NAMEZ56900576-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA105.090000-
DOCK_STRAIN_DELTA25.115087-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
EXACT_MASS358.08560341208994Da
FORMULAC17H16N3O4S+-
HBA6-
HBD4-
LOGP0.9758999999999995-
MOL_WEIGHT358.39900000000017g/mol
QED_SCORE0.30987752407301056-
ROTATABLE_BONDS5-
TPSA105.09000000000002A^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 20
native pose available
 2.2660476124848 -28.2168 17 0.81 - Best pose
T02 — T02 20 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
2795 2.2660476124848 -0.849588 -28.2168 2 17 17 0.81 0.20 0.20 0.20 - no geometry warning; 5 clashes; 3 protein contact clashes; high strain Δ 25.1 Open pose
2787 2.7686084214056557 -0.726013 -20.8781 1 18 18 0.86 0.20 0.20 0.20 - no geometry warning; 6 clashes; 3 protein contact clashes; high strain Δ 29.2 Open pose
2791 3.0852186565550435 -0.746411 -21.2571 1 18 18 0.86 0.20 0.20 0.20 - no geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 27.1 Open pose
2799 3.6423888981391475 -0.715481 -19.2133 1 18 18 0.86 0.20 0.20 0.20 - no geometry warning; 8 clashes; 3 protein contact clashes; high strain Δ 37.1 Open pose
2784 5.664875720951194 -1.07124 -25.6713 5 19 14 0.67 0.00 0.20 0.20 - no geometry warning; 9 clashes; 12 protein contact clashes; high strain Δ 28.9 Open pose
2780 5.845710497953044 -1.13625 -24.527 5 19 14 0.67 0.00 0.20 0.20 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 40.2 Open pose
2785 6.082021025673529 -1.22007 -29.2064 5 18 13 0.62 0.00 0.20 0.20 - yes excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 36.4 Open pose
2794 6.5196138084000985 -0.733943 -19.8468 1 16 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 54.1 Open pose
2793 6.604021659825673 -1.08865 -28.4149 5 17 12 0.57 0.00 0.20 0.20 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 28.8 Open pose
2783 7.439048407030739 -0.849427 -26.944 5 17 16 0.76 0.00 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 41.7 Open pose
2797 7.7792432135059455 -1.08679 -28.5021 5 18 14 0.67 0.00 0.20 0.20 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 37.4 Open pose
2788 8.07766138806395 -0.989112 -22.0262 6 18 13 0.62 0.00 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 30.1 Open pose
2789 8.760590011773214 -0.96362 -29.7912 4 19 15 0.71 0.00 0.20 0.20 - yes excluded; geometry warning; 3 clashes; 4 protein clashes; high strain Δ 23.6 Open pose
2781 9.063335533398318 -1.12244 -24.7856 4 20 15 0.71 0.00 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 45.9 Open pose
2798 9.331613059388962 -0.746665 -15.0511 8 15 13 0.62 0.00 0.20 0.20 - yes excluded; geometry warning; 5 clashes; 3 protein clashes; high strain Δ 28.6 Open pose
2792 56.72974551684928 -1.01167 -23.5353 5 19 14 0.67 0.00 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 1 protein clash Open pose
2786 58.05530380041594 -0.749477 -18.6166 4 13 8 0.38 0.00 0.20 0.20 - yes excluded; geometry warning; 5 clashes; 3 protein clashes Open pose
2796 59.321703201143634 -1.03177 -23.363 6 19 14 0.67 0.00 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 4 protein clashes Open pose
2782 60.07224491906326 -0.968295 -20.6998 5 16 10 0.48 0.00 0.20 0.20 - yes excluded; geometry warning; 5 clashes; 3 protein clashes Open pose
2790 60.07321101467342 -0.875478 -22.5765 5 19 14 0.67 0.00 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 4 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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