FAIRMol

Z56911531

ID 2279

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (16)
2D structure

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

Formula: C15H13N3O3S2 | MW: 347.42100000000005

LogP: 2.807600000000001 | TPSA: 90.34

HBA/HBD: 7/3 | RotB: 3

InChIKey: LBXQSZJEANWEQV-RIAJZNQQSA-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 donor ×3 Gatekeeper aromatic

Functional group

Phenol ×3 Imine

Ring system

Benzene Thiophene Thiazole
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.035780-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENT_ID10-
DOCK_FINAL_RANK3.528001-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:TYR971-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL471-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.606089-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK2.899144-
DOCK_PRIMARY_POSE_ID24624-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:HIS14;B:ILE15;B:TYR49;B:VAL47-
DOCK_SCAFFOLDN=c1scc(-c2cccs2)n1N=Cc1ccccc1-
DOCK_SCORE-25.457500-
DOCK_SCORE_INTER-23.823000-
DOCK_SCORE_INTER_KCAL-5.690028-
DOCK_SCORE_INTER_NORM-1.035780-
DOCK_SCORE_INTRA-1.634500-
DOCK_SCORE_INTRA_KCAL-0.390394-
DOCK_SCORE_INTRA_NORM-0.071065-
DOCK_SCORE_KCAL-6.080422-
DOCK_SCORE_NORM-1.106850-
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_T12_top1000.sdf-
DOCK_SOURCE_FORMULAC15H13N3O3S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_LOGP2.807600-
DOCK_SOURCE_MW347.421000-
DOCK_SOURCE_NAMEZ56911531-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA90.340000-
DOCK_STRAIN_DELTA22.480959-
DOCK_STRAIN_OK0-
DOCK_TARGETT12-
EXACT_MASS347.039833276Da
FORMULAC15H13N3O3S2-
HBA7-
HBD3-
LOGP2.807600000000001-
MOL_WEIGHT347.42100000000005g/mol
QED_SCORE0.502539457148146-
ROTATABLE_BONDS3-
TPSA90.34A^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
T12 T12 dockmulti_91311c650f2e_T12 16
native pose available
 3.5280011737493773 -25.4575 11 0.69 - Best pose
T12 — T12 16 poses · report dockmulti_91311c650f2e_T12
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
1681 3.5280011737493773 -1.03578 -25.4575 8 15 11 0.69 0.42 0.30 0.30 - no geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 22.5 Open pose
1673 3.926242108285705 -1.07989 -23.1764 9 14 11 0.69 0.42 0.30 0.40 - no geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 33.8 Open pose
1680 5.03522818907791 -1.08223 -22.5282 9 18 14 0.88 0.25 0.30 0.50 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 25.9 Open pose
1677 5.158250238781467 -1.08279 -29.8234 12 14 11 0.69 0.42 0.30 0.50 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 20.0 Open pose
1671 5.691763350386953 -0.9213 -16.3786 7 18 14 0.88 0.17 0.20 0.40 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 27.2 Open pose
1676 5.860316635542634 -0.706921 -19.1929 5 15 10 0.62 0.17 0.30 0.30 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 26.7 Open pose
1672 6.016609627559598 -1.02305 -22.5761 10 18 14 0.88 0.25 0.30 0.60 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 30.5 Open pose
1669 6.272570281432445 -1.11656 -23.0106 13 14 11 0.69 0.42 0.30 0.50 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 35.8 Open pose
1678 6.416868657680208 -1.11945 -20.5846 11 19 15 0.94 0.33 0.40 0.70 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 26.4 Open pose
1683 8.425550248030873 -1.09412 -24.6488 8 17 14 0.88 0.17 0.30 0.40 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 33.5 Open pose
1682 8.502934495022787 -0.920228 -17.7598 12 15 12 0.75 0.50 0.40 0.60 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 40.2 Open pose
1674 9.174466106616181 -1.11985 -19.7363 10 19 15 0.94 0.25 0.30 0.50 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 32.4 Open pose
1670 56.80475176395478 -1.1748 -18.7928 11 19 15 0.94 0.33 0.40 0.60 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
1679 56.91357649416099 -1.00734 -25.4418 8 17 14 0.88 0.17 0.30 0.40 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
1675 58.6789651676156 -1.10005 -23.0932 9 17 14 0.88 0.33 0.30 0.40 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes Open pose
1684 58.76051446306779 -0.835813 -18.3021 10 17 14 0.88 0.42 0.50 0.60 - yes excluded; geometry warning; 8 clashes; 2 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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