FAIRMol

Z56911531

ID 1773

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

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

Formula: C15H13N3O3S2 | MW: 347.42100000000016

LogP: 2.8076000000000016 | TPSA: 90.34

HBA/HBD: 7/3 | RotB: 3

InChIKey: LBXQSZJEANWEQV-YHYANXEKSA-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
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.897960-
DOCK_BASE_INTER_RANK-0.912103-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK1.425994-
DOCK_FINAL_RANK3.623420-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.610809-
DOCK_MAX_CLASH_OVERLAP0.605732-
DOCK_POSE_COUNT32-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK1.236327-
DOCK_PRE_RANK2.884265-
DOCK_PRIMARY_POSE_ID16961-
DOCK_PRIMARY_POSE_ID38136-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:SER86;B:THR83;B:TYR162;B:VAL156;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN208;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88-
DOCK_SCAFFOLDN=c1scc(-c2cccs2)n1N=Cc1ccccc1-
DOCK_SCAFFOLDN=c1scc(-c2cccs2)n1N=Cc1ccccc1-
DOCK_SCORE-23.379700-
DOCK_SCORE-21.711900-
DOCK_SCORE_INTER-20.653100-
DOCK_SCORE_INTER-20.978400-
DOCK_SCORE_INTER_KCAL-4.932910-
DOCK_SCORE_INTER_KCAL-5.010607-
DOCK_SCORE_INTER_NORM-0.897960-
DOCK_SCORE_INTER_NORM-0.912103-
DOCK_SCORE_INTRA-2.726570-
DOCK_SCORE_INTRA-0.733504-
DOCK_SCORE_INTRA_KCAL-0.651230-
DOCK_SCORE_INTRA_KCAL-0.175194-
DOCK_SCORE_INTRA_NORM-0.118546-
DOCK_SCORE_INTRA_NORM-0.031892-
DOCK_SCORE_KCAL-5.584148-
DOCK_SCORE_KCAL-5.185800-
DOCK_SCORE_NORM-1.016510-
DOCK_SCORE_NORM-0.943995-
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_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC15H13N3O3S2-
DOCK_SOURCE_FORMULAC15H13N3O3S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_LOGP2.807600-
DOCK_SOURCE_LOGP2.807600-
DOCK_SOURCE_MW347.421000-
DOCK_SOURCE_MW347.421000-
DOCK_SOURCE_NAMEZ56911531-
DOCK_SOURCE_NAMEZ56911531-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA90.340000-
DOCK_SOURCE_TPSA90.340000-
DOCK_STRAIN_DELTA15.161117-
DOCK_STRAIN_DELTA24.319243-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT09-
DOCK_TARGETT16-
EXACT_MASS347.03983327599997Da
FORMULAC15H13N3O3S2-
HBA7-
HBD3-
LOGP2.8076000000000016-
MOL_WEIGHT347.42100000000016g/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
T09 T09 dockmulti_91311c650f2e_T09 32
native pose available
 1.4259943434900957 -23.3797 15 0.71 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 16
native pose available
 3.6234198658334162 -21.7119 6 0.50 - Best pose
T09 — T09 32 poses · report dockmulti_91311c650f2e_T09
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
1764 1.4259943434900957 -0.89796 -23.3797 2 15 15 0.71 0.14 0.17 0.17 - no geometry warning; 5 clashes; 2 protein contact clashes; moderate strain Δ 15.2 Open pose
1783 2.5912977195635944 -0.979239 -19.1297 3 18 16 0.76 0.14 0.17 0.17 - no geometry warning; 5 clashes; 4 protein contact clashes; high strain Δ 26.5 Open pose
1772 3.9768046472307157 -0.831133 -21.1808 2 14 14 0.67 0.14 0.17 0.17 - no geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 43.5 Open pose
1758 4.872287509811204 -1.23187 -22.849 8 18 15 0.71 0.14 0.17 0.17 - no geometry warning; 4 clashes; 8 protein contact clashes; high strain Δ 52.5 Open pose
1786 5.077929414802906 -1.1027 -26.4428 8 18 15 0.71 0.00 0.17 0.17 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 22.7 Open pose
1781 5.123272887122115 -0.787486 -22.156 1 11 9 0.43 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 29.3 Open pose
1769 5.1426839957849975 -1.02897 -26.9655 9 12 7 0.33 0.00 0.17 0.17 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 34.1 Open pose
1779 5.163911475867907 -1.18131 -26.7569 7 17 13 0.62 0.00 0.17 0.17 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 21.8 Open pose
1778 5.23325347323077 -1.23622 -30.8904 7 18 15 0.71 0.00 0.17 0.17 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 23.0 Open pose
1785 5.4913823134304725 -0.832898 -23.8526 2 12 9 0.43 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 33.5 Open pose
1761 5.637973126181267 -0.95215 -22.8448 8 12 7 0.33 0.00 0.17 0.17 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 39.3 Open pose
1774 5.744644070923799 -1.10774 -24.5382 7 19 15 0.71 0.00 0.17 0.17 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 27.7 Open pose
1763 6.2682424757969235 -1.13817 -25.0911 8 16 13 0.62 0.14 0.17 0.33 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 28.5 Open pose
1773 6.38544589409163 -0.843948 -23.475 2 11 8 0.38 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 38.7 Open pose
1782 6.466834673061188 -1.1611 -23.891 6 18 15 0.71 0.00 0.17 0.17 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 42.1 Open pose
1766 6.522792169107177 -1.10777 -23.1141 7 17 13 0.62 0.14 0.17 0.17 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 27.6 Open pose
1771 6.546329596283764 -1.19103 -24.528 9 16 12 0.57 0.00 0.17 0.17 - yes excluded; geometry warning; 3 clashes; 2 protein clashes; high strain Δ 32.7 Open pose
1777 6.62731573170666 -0.77453 -18.2473 4 10 7 0.33 0.29 0.17 0.17 - yes excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 22.4 Open pose
1767 7.177246375891277 -1.17951 -22.7769 8 17 13 0.62 0.00 0.17 0.17 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 32.4 Open pose
1789 7.507177862511197 -0.794858 -14.4976 5 10 6 0.29 0.29 0.17 0.17 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 35.2 Open pose
1762 7.814888548928821 -1.08193 -24.4134 8 17 13 0.62 0.00 0.17 0.17 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 21.8 Open pose
1788 8.309056947646594 -0.84598 -16.4393 6 11 6 0.29 0.00 0.17 0.17 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 33.0 Open pose
1775 8.331679535256857 -1.1608 -19.5479 11 16 12 0.57 0.14 0.17 0.33 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 33.8 Open pose
1759 8.75955115996142 -1.06848 -18.5134 7 15 12 0.57 0.00 0.17 0.17 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 48.3 Open pose
1787 57.12588048243445 -1.04876 -23.2664 11 17 13 0.62 0.14 0.17 0.33 - yes excluded; geometry warning; 8 clashes; 2 protein clashes Open pose
1776 57.22325188574143 -0.829274 -21.3893 6 14 10 0.48 0.43 0.50 0.50 - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
1780 57.343948007820565 -0.777556 -20.1702 4 12 8 0.38 0.29 0.17 0.17 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes Open pose
1770 57.386361794005424 -1.12812 -25.9403 8 16 12 0.57 0.00 0.17 0.17 - yes excluded; geometry warning; 5 clashes; 3 protein clashes Open pose
1768 57.442787160980586 -0.839701 -18.888 3 16 13 0.62 0.14 0.17 0.17 - yes excluded; geometry warning; 3 clashes; 2 protein clashes Open pose
1760 57.750570399786746 -1.01666 -22.099 3 16 13 0.62 0.14 0.17 0.17 - yes excluded; geometry warning; 4 clashes; 3 protein clashes Open pose
1784 57.83636187488599 -0.875812 -20.0009 5 16 13 0.62 0.14 0.17 0.17 - yes excluded; geometry warning; 4 clashes; 3 protein clashes Open pose
1765 61.29502836891523 -0.979004 -25.056 8 9 5 0.24 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 5 protein clashes Open pose
T16 — T16 16 poses · report dockmulti_91311c650f2e_T16
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
3495 3.6234198658334162 -0.912103 -21.7119 4 15 6 0.50 - - - - no geometry warning; 5 clashes; 8 protein contact clashes; high strain Δ 24.3 Open pose
3489 4.173622710833625 -0.906363 -21.8227 3 13 8 0.67 - - - - no geometry warning; 6 clashes; 9 protein contact clashes; high strain Δ 27.3 Open pose
3491 4.385753020845074 -0.819113 -20.0198 4 14 6 0.50 - - - - no geometry warning; 6 clashes; 9 protein contact clashes; high strain Δ 27.3 Open pose
3481 4.960440712038988 -0.892533 -20.498 4 10 6 0.50 - - - - no geometry warning; 7 clashes; 9 protein contact clashes; high strain Δ 39.2 Open pose
3485 5.058133887015591 -0.794131 -21.2557 4 11 7 0.58 - - - - no geometry warning; 6 clashes; 13 protein contact clashes; high strain Δ 21.8 Open pose
3482 5.536579207507417 -0.908559 -13.8323 5 12 8 0.67 - - - - no geometry warning; 6 clashes; 12 protein contact clashes; high strain Δ 33.9 Open pose
3484 4.743194728192841 -0.881834 -22.2213 5 13 6 0.50 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 25.3 Open pose
3488 4.9990619393842435 -0.778346 -21.7388 7 12 6 0.50 - - - - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 20.7 Open pose
3496 5.121796948767202 -0.735381 -19.0892 2 9 6 0.50 - - - - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 25.2 Open pose
3486 5.54339540361504 -0.870006 -21.7525 7 13 9 0.75 - - - - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 29.0 Open pose
3493 6.636435676911892 -0.910007 -16.3481 6 13 8 0.67 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 37.5 Open pose
3492 7.102136292963291 -0.697809 -17.913 6 10 6 0.50 - - - - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 25.3 Open pose
3483 54.90200328613881 -1.1221 -23.9617 9 15 8 0.67 - - - - yes excluded; geometry warning; 4 clashes; 2 protein clashes Open pose
3487 55.84108990481229 -0.774097 -20.2196 5 12 8 0.67 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
3490 56.729253092195286 -0.846977 -19.5596 5 11 7 0.58 - - - - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
3494 57.64564805703522 -0.809486 -16.5332 8 9 6 0.50 - - - - yes excluded; geometry warning; 5 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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