FAIRMol

NMT-TY0606

ID 2583

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (3)
2D structure

SMILES: CCSc1nc(=O)c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c(N)[nH]1

Formula: C14H17N5O4S2 | MW: 383.45500000000015

LogP: 1.2233000000000003 | TPSA: 147.04

HBA/HBD: 7/4 | RotB: 6

InChIKey: LXUCKJRTJWJFBR-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

ATP mimic pyrimidine Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×4 H-bond donor ×4 Gatekeeper aromatic Ionizable base Metal chelator

Functional group

Carbonyl Amide Primary amine Secondary amine Sulfonamide Sulfide

Ring system

Benzene Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.940100-
DOCK_BASE_INTER_RANK-1.110990-
DOCK_BASE_INTER_RANK-1.263600-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK1.832049-
DOCK_FINAL_RANK1.193603-
DOCK_FINAL_RANK2.823245-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER891-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
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:SER441-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.662871-
DOCK_MAX_CLASH_OVERLAP0.649807-
DOCK_MAX_CLASH_OVERLAP0.658664-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.781331-
DOCK_PRE_RANK1.132027-
DOCK_PRE_RANK2.755679-
DOCK_PRIMARY_POSE_ID3686-
DOCK_PRIMARY_POSE_ID5695-
DOCK_PRIMARY_POSE_ID14525-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:SER89;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE182;B:ILE45;B:MET53;B:PHE56;B:SER44;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA40;A:ASN41;A:GLN42;A:GLU21;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:LEU39;A:LYS127;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-25.460300-
DOCK_SCORE-28.166500-
DOCK_SCORE-31.805400-
DOCK_SCORE_INTER-23.502500-
DOCK_SCORE_INTER-27.774700-
DOCK_SCORE_INTER-31.589900-
DOCK_SCORE_INTER_KCAL-5.613478-
DOCK_SCORE_INTER_KCAL-6.633876-
DOCK_SCORE_INTER_KCAL-7.545121-
DOCK_SCORE_INTER_NORM-0.940100-
DOCK_SCORE_INTER_NORM-1.110990-
DOCK_SCORE_INTER_NORM-1.263600-
DOCK_SCORE_INTRA-1.957840-
DOCK_SCORE_INTRA-0.391816-
DOCK_SCORE_INTRA-0.215439-
DOCK_SCORE_INTRA_KCAL-0.467622-
DOCK_SCORE_INTRA_KCAL-0.093584-
DOCK_SCORE_INTRA_KCAL-0.051457-
DOCK_SCORE_INTRA_NORM-0.078314-
DOCK_SCORE_INTRA_NORM-0.015673-
DOCK_SCORE_INTRA_NORM-0.008618-
DOCK_SCORE_KCAL-6.081091-
DOCK_SCORE_KCAL-6.727456-
DOCK_SCORE_KCAL-7.596593-
DOCK_SCORE_NORM-1.018410-
DOCK_SCORE_NORM-1.126660-
DOCK_SCORE_NORM-1.272210-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC14H17N5O4S2-
DOCK_SOURCE_FORMULAC14H17N5O4S2-
DOCK_SOURCE_FORMULAC14H17N5O4S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_LOGP1.223300-
DOCK_SOURCE_LOGP1.223300-
DOCK_SOURCE_LOGP1.465970-
DOCK_SOURCE_MW383.455000-
DOCK_SOURCE_MW383.455000-
DOCK_SOURCE_MW383.455000-
DOCK_SOURCE_NAMENMT-TY0606-
DOCK_SOURCE_NAMENMT-TY0606-
DOCK_SOURCE_NAMENMT-TY0606-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA147.040000-
DOCK_SOURCE_TPSA147.040000-
DOCK_SOURCE_TPSA148.030000-
DOCK_STRAIN_DELTA35.124789-
DOCK_STRAIN_DELTA40.171575-
DOCK_STRAIN_DELTA42.789723-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT06-
DOCK_TARGETT09-
DOCK_TARGETT22-
EXACT_MASS383.0721960240001Da
FORMULAC14H17N5O4S2-
HBA7-
HBD4-
LOGP1.2233000000000003-
MOL_WEIGHT383.45500000000015g/mol
QED_SCORE0.43297339408673013-
ROTATABLE_BONDS6-
TPSA147.04A^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
 1.1936033222892555 -28.1665 10 0.48 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.8320490045581734 -25.4603 18 0.86 - Best pose
T22 T22 selection_import_t22 1
native pose available
 2.8232451920098742 -31.8054 15 0.71 - 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
277 1.1936033222892555 -1.11099 -28.1665 10 15 10 0.48 0.00 0.17 0.17 - no geometry warning; 9 clashes; 7 protein contact clashes; high strain Δ 40.2 Open pose
T06 — T06 1 poses · report selection_import_t06
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
300 1.8320490045581734 -0.9401 -25.4603 2 19 18 0.86 0.00 0.00 0.25 - no geometry warning; 9 clashes; 1 protein clash; high strain Δ 35.1 Open pose
T22 — T22 1 poses · report selection_import_t22
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
287 2.8232451920098742 -1.2636 -31.8054 14 17 15 0.71 0.40 0.36 0.36 - no geometry warning; 8 clashes; 1 protein clash; high strain Δ 42.8 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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