FAIRMol

Z56900576

ID 2354

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

Formula: C17H15N3O4S | MW: 357.39100000000013

LogP: 2.895300000000002 | TPSA: 103.48

HBA/HBD: 7/3 | RotB: 5

InChIKey: YEIYHBVAYULOAK-PZFQXLDKSA-N

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 ×3 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic

Functional group

Phenol ×3 Imine Alkene Vinyl

Ring system

Benzene Furan Thiazole
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.952289-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENT_ID11-
DOCK_FINAL_RANK3.823681-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA1111-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASP2331-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:SER1951-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:TYR3891-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.673258-
DOCK_POSE_COUNT20-
DOCK_PRE_RANK2.199864-
DOCK_PRIMARY_POSE_ID27178-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASN112;A:ASP233;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE196;A:PRO113;A:SER195;A:SER200;A:TYR389-
DOCK_SCAFFOLDN=c1scc(-c2ccco2)n1N=Cc1ccccc1-
DOCK_SCORE-21.309300-
DOCK_SCORE_INTER-23.807200-
DOCK_SCORE_INTER_KCAL-5.686254-
DOCK_SCORE_INTER_NORM-0.952289-
DOCK_SCORE_INTRA2.497950-
DOCK_SCORE_INTRA_KCAL0.596625-
DOCK_SCORE_INTRA_NORM0.099918-
DOCK_SCORE_KCAL-5.089641-
DOCK_SCORE_NORM-0.852371-
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_T13_top1000.sdf-
DOCK_SOURCE_FORMULAC17H15N3O4S-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_LOGP2.895300-
DOCK_SOURCE_MW357.391000-
DOCK_SOURCE_NAMEZ56900576-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA103.480000-
DOCK_STRAIN_DELTA39.063618-
DOCK_STRAIN_OK0-
DOCK_TARGETT13-
EXACT_MASS357.07832696Da
FORMULAC17H15N3O4S-
HBA7-
HBD3-
LOGP2.895300000000002-
MOL_WEIGHT357.39100000000013g/mol
QED_SCORE0.37095556839224003-
ROTATABLE_BONDS5-
TPSA103.48A^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
T13 T13 dockmulti_91311c650f2e_T13 20
native pose available
 3.823681030444141 -21.3093 12 0.63 - Best pose
T13 — T13 20 poses · report dockmulti_91311c650f2e_T13
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
1729 3.823681030444141 -0.952289 -21.3093 6 19 12 0.63 0.33 0.29 0.43 - no geometry warning; 6 clashes; 5 protein contact clashes; high strain Δ 39.1 Open pose
1732 5.096041640759898 -0.845526 -23.0082 8 14 13 0.68 0.44 0.57 0.71 - no geometry warning; 5 clashes; 10 protein contact clashes; high strain Δ 37.9 Open pose
1728 5.635478771478828 -0.801966 -21.2246 5 15 13 0.68 0.33 0.29 0.43 - no geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 53.5 Open pose
1718 5.074896083150723 -1.06872 -25.9622 8 15 14 0.74 0.56 0.43 0.57 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 30.8 Open pose
1727 5.464768309043812 -0.909023 -24.8531 10 15 10 0.53 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 38.2 Open pose
1726 5.865799933089934 -1.18078 -24.852 8 21 15 0.79 0.56 0.43 0.57 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 37.1 Open pose
1714 6.237764151627868 -1.07962 -25.3691 8 15 13 0.68 0.44 0.43 0.57 - yes excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 34.5 Open pose
1720 6.403992994792226 -0.748897 -22.2445 10 14 8 0.42 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 31.3 Open pose
1719 6.419544264225384 -0.766136 -10.0521 10 15 15 0.79 0.33 0.43 0.57 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 32.3 Open pose
1723 6.509040974470308 -0.830704 -24.0381 11 13 8 0.42 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 24.8 Open pose
1724 6.727738085007224 -0.707588 -16.9612 9 15 12 0.63 0.33 0.57 0.57 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 31.7 Open pose
1713 7.320763847377503 -1.15071 -26.2609 8 16 14 0.74 0.44 0.43 0.57 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 43.2 Open pose
1731 7.380726546033312 -0.761121 -14.4641 8 14 10 0.53 0.33 0.29 0.57 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 43.6 Open pose
1722 7.501206395981142 -1.04198 -28.9272 8 16 14 0.74 0.44 0.43 0.57 - yes excluded; geometry warning; 5 clashes; 3 protein clashes; high strain Δ 27.8 Open pose
1716 8.548273514483409 -0.935539 -28.1948 10 12 11 0.58 0.33 0.43 0.57 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 31.1 Open pose
1730 55.510021319433626 -1.10994 -28.7645 9 14 12 0.63 0.33 0.43 0.57 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
1717 55.75021515647124 -1.02488 -24.6772 7 18 15 0.79 0.44 0.43 0.71 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
1721 57.23233322177049 -1.00618 -21.305 11 15 14 0.74 0.56 0.57 0.57 - yes excluded; geometry warning; 5 clashes; 2 protein clashes Open pose
1715 57.40928806159239 -0.986477 -19.8556 10 15 14 0.74 0.56 0.57 0.71 - yes excluded; geometry warning; 6 clashes; 3 protein clashes Open pose
1725 58.936195585177664 -1.06729 -21.6483 11 16 14 0.74 0.56 0.43 0.57 - yes excluded; geometry warning; 6 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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