FAIRMol

Z56905026

ID 3251

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (28)
2D structure

SMILES: COCC/N=c1/scc(-c2ccco2)n1/N=C\c1ccc(O)c(O)c1O

Formula: C17H17N3O5S | MW: 375.40600000000023

LogP: 2.3557000000000015 | TPSA: 112.71000000000001

HBA/HBD: 8/3 | RotB: 6

InChIKey: TVUAJMUUHUHLEM-OLHYDQNWSA-N

Recognized patterns

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

Bio motif

Catechol ×2 Resorcinol H-bond acceptor N ×3 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic

Functional group

Phenol ×3 Imine Ether

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.007100-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK4.568367-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::C:ALA3381-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:SER141-
DOCK_IFP::C:SER1621-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.607228-
DOCK_POSE_COUNT28-
DOCK_PRE_RANK2.730583-
DOCK_PRIMARY_POSE_ID46465-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T19-
DOCK_RESIDUE_CONTACTSC:ALA338;C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLY56;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE367;C:SER14;C:SER162;C:THR335;C:THR51-
DOCK_SCAFFOLDN=c1scc(-c2ccco2)n1N=Cc1ccccc1-
DOCK_SCORE-25.278500-
DOCK_SCORE_INTER-26.184600-
DOCK_SCORE_INTER_KCAL-6.254087-
DOCK_SCORE_INTER_NORM-1.007100-
DOCK_SCORE_INTRA-0.055669-
DOCK_SCORE_INTRA_KCAL-0.013296-
DOCK_SCORE_INTRA_NORM-0.002141-
DOCK_SCORE_KCAL-6.037669-
DOCK_SCORE_NORM-0.972248-
DOCK_SCORE_RESTR0.961763-
DOCK_SCORE_RESTR_NORM0.036991-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T19_top1000.sdf-
DOCK_SOURCE_FORMULAC17H17N3O5S-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP2.355700-
DOCK_SOURCE_MW375.406000-
DOCK_SOURCE_NAMEZ56905026-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA112.710000-
DOCK_STRAIN_DELTA42.629733-
DOCK_STRAIN_OK0-
DOCK_TARGETT19-
EXACT_MASS375.08889164399994Da
FORMULAC17H17N3O5S-
HBA8-
HBD3-
LOGP2.3557000000000015-
MOL_WEIGHT375.40600000000023g/mol
QED_SCORE0.34773658990845063-
ROTATABLE_BONDS6-
TPSA112.71000000000001A^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
T19 T19 dockmulti_91311c650f2e_T19 28
native pose available
 4.568366607581478 -25.2785 6 0.22 - Best pose
T19 — T19 28 poses · report dockmulti_91311c650f2e_T19
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
1732 4.568366607581478 -1.0071 -25.2785 11 15 6 0.22 0.17 0.40 0.50 - no geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 42.6 Open pose
1746 4.93364206347426 -0.898323 -26.5479 6 17 8 0.30 0.17 0.40 0.25 - no geometry warning; 6 clashes; 10 protein contact clashes; high strain Δ 34.2 Open pose
1726 6.028361181091275 -1.0325 -23.0257 4 18 8 0.30 0.00 0.00 0.00 - no geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 58.0 Open pose
1723 5.681111289142823 -1.20277 -29.7815 10 19 8 0.30 0.08 0.20 0.25 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 48.0 Open pose
1739 6.468349417495742 -1.05875 -30.1269 12 19 7 0.26 0.08 0.20 0.25 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 27.4 Open pose
1742 6.974610153118955 -0.797119 -24.0592 9 12 9 0.33 0.08 0.60 0.75 - yes excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 47.7 Open pose
1730 7.219440815004778 -0.956276 -21.0741 6 17 8 0.30 0.08 0.20 0.25 - yes excluded; hard geometry fail; 1 severe clash; 15 protein contact clashes; high strain Δ 36.9 Open pose
1747 7.373437275340416 -1.0149 -26.3198 10 19 7 0.26 0.08 0.40 0.25 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 52.6 Open pose
1734 7.39936455333195 -1.0485 -33.2909 6 19 8 0.30 0.17 0.40 0.25 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 28.4 Open pose
1738 7.910072210905724 -0.936773 -25.0554 5 19 7 0.26 0.17 0.40 0.50 - yes excluded; geometry warning; 5 clashes; 3 protein clashes; high strain Δ 28.2 Open pose
1721 8.182014937092566 -1.11584 -29.2849 7 19 8 0.30 0.00 0.00 0.00 - yes excluded; geometry warning; 4 clashes; 3 protein clashes; high strain Δ 25.1 Open pose
1729 8.417202270311037 -1.30708 -25.1507 9 18 8 0.30 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 47.9 Open pose
1740 8.553464260386539 -0.990382 -23.1123 11 17 7 0.26 0.17 0.40 0.50 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 45.2 Open pose
1741 8.66843576646754 -0.967234 -19.7007 5 19 8 0.30 0.08 0.20 0.25 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 48.3 Open pose
1743 8.922893791462627 -1.00214 -19.5315 12 20 6 0.22 0.08 0.20 0.25 - yes excluded; hard geometry fail; 1 severe clash; 14 protein contact clashes; high strain Δ 64.3 Open pose
1733 9.13491792526212 -1.01509 -27.565 7 19 8 0.30 0.00 0.00 0.00 - yes excluded; geometry warning; 5 clashes; 3 protein clashes; high strain Δ 24.4 Open pose
1748 9.138157289618379 -0.864861 -21.1557 9 9 7 0.26 0.08 0.20 0.25 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 47.5 Open pose
1728 9.24977351889507 -0.828466 -24.624 8 11 7 0.26 0.08 0.20 0.25 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 42.7 Open pose
1722 9.616690417268511 -1.12479 -28.7098 6 18 8 0.30 0.17 0.40 0.25 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 28.8 Open pose
1727 9.974519128009739 -0.962109 -24.7291 9 12 10 0.37 0.08 0.20 0.25 - yes excluded; geometry warning; 4 clashes; 3 protein clashes; high strain Δ 53.9 Open pose
1736 10.210515023690132 -0.816675 -21.1096 11 12 9 0.33 0.08 0.20 0.25 - yes excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 37.2 Open pose
1745 58.572836595287626 -1.03056 -26.3833 10 14 12 0.44 0.08 0.20 0.25 - yes excluded; geometry warning; 7 clashes; 3 protein clashes Open pose
1724 58.928373627387316 -0.748935 -21.1205 10 10 6 0.22 0.08 0.20 0.25 - yes excluded; geometry warning; 4 clashes; 4 protein clashes Open pose
1744 60.05543936718136 -0.900691 -26.4404 10 11 8 0.30 0.00 0.20 0.25 - yes excluded; geometry warning; 6 clashes; 4 protein clashes Open pose
1725 60.15649556685969 -1.22457 -26.5178 7 19 8 0.30 0.17 0.40 0.25 - yes excluded; geometry warning; 5 clashes; 5 protein clashes Open pose
1731 60.20409831977578 -0.800284 -24.1179 8 12 10 0.37 0.00 0.20 0.25 - yes excluded; geometry warning; 7 clashes; 4 protein clashes Open pose
1737 60.79442721029479 -1.16667 -20.9041 7 16 7 0.26 0.17 0.20 0.25 - yes excluded; hard geometry fail; 1 severe clash; 4 protein clashes Open pose
1735 61.0114701622808 -0.917836 -19.1212 14 17 7 0.26 0.00 0.40 0.50 - yes excluded; geometry warning; 7 clashes; 3 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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