FAIRMol

NMT-TY0680

ID 3306

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

SMILES: Nc1nc(SCCCc2ccccc2)[nH]c(=O)c1NS(=O)(=O)c1ccc([N+](=O)O)cc1

Formula: C19H20N5O5S2+ | MW: 462.5330000000002

LogP: 2.6774000000000004 | TPSA: 158.25

HBA/HBD: 7/4 | RotB: 9

InChIKey: ILZMFNPWXVADIV-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×4 H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base

Functional group

Primary amine Sulfonamide Sulfide

Ring system

Benzene ×2 Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.903097-
DOCK_BASE_INTER_RANK-0.916088-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID9-
DOCK_FINAL_RANK3.290272-
DOCK_FINAL_RANK2.848868-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA1111-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASP2331-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP881-
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:HIS3331-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:SER1951-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:THR1321-
DOCK_IFP::A:TYR3891-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE1821-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.653698-
DOCK_MAX_CLASH_OVERLAP0.660894-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.158183-
DOCK_PRE_RANK2.698258-
DOCK_PRIMARY_POSE_ID5721-
DOCK_PRIMARY_POSE_ID8409-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t13-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE182;B:ILE45;B:MET53;B:PHE56;B:PRO88;B:SER44;B:SER86;B:THR83;B:TRP47;B:VAL156;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP233;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PHE196;A:PRO113;A:SER195;A:SER200;A:THR132;A:TYR389-
DOCK_SCAFFOLDN=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-31.678200-
DOCK_SCORE-24.729200-
DOCK_SCORE_INTER-27.996000-
DOCK_SCORE_INTER-28.398700-
DOCK_SCORE_INTER_KCAL-6.782916-
DOCK_SCORE_INTER_KCAL-6.686733-
DOCK_SCORE_INTER_NORM-0.916088-
DOCK_SCORE_INTER_NORM-0.903097-
DOCK_SCORE_INTRA-3.682180-
DOCK_SCORE_INTRA3.669550-
DOCK_SCORE_INTRA_KCAL0.876457-
DOCK_SCORE_INTRA_KCAL-0.879474-
DOCK_SCORE_INTRA_NORM-0.118780-
DOCK_SCORE_INTRA_NORM0.118373-
DOCK_SCORE_KCAL-7.566211-
DOCK_SCORE_KCAL-5.906471-
DOCK_SCORE_NORM-0.797716-
DOCK_SCORE_NORM-1.021880-
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_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC19H20N5O5S2+-
DOCK_SOURCE_FORMULAC19H20N5O5S2+-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP2.920070-
DOCK_SOURCE_LOGP2.677400-
DOCK_SOURCE_MW462.533000-
DOCK_SOURCE_MW462.533000-
DOCK_SOURCE_NAMENMT-TY0680-
DOCK_SOURCE_NAMENMT-TY0680-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA158.250000-
DOCK_SOURCE_TPSA159.240000-
DOCK_STRAIN_DELTA74.385307-
DOCK_STRAIN_DELTA67.706340-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT09-
DOCK_TARGETT13-
EXACT_MASS462.0900371600899Da
FORMULAC19H20N5O5S2+-
HBA7-
HBD4-
LOGP2.6774000000000004-
MOL_WEIGHT462.5330000000002g/mol
QED_SCORE0.16346704567177392-
ROTATABLE_BONDS9-
TPSA158.25A^2

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 selection_import_t09 1
native pose available
 2.848867891634811 -31.6782 11 0.52 - Best pose
T13 T13 selection_import_t13 1
native pose available
 3.2902721344142387 -24.7292 14 0.74 - Best pose
T09 — T09 1 poses · report selection_import_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
303 2.848867891634811 -0.903097 -31.6782 9 16 11 0.52 0.00 0.17 0.17 - no geometry warning; 12 clashes; 1 protein clash; high strain Δ 74.4 Open pose
T13 — T13 1 poses · report selection_import_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
279 3.2902721344142387 -0.916088 -24.7292 10 22 14 0.74 0.33 0.29 0.43 - no geometry warning; 12 clashes; 1 protein clash; high strain Δ 67.7 Open pose
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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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