FAIRMol

NMT-TY0558

ID 29

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

SMILES: CC(=O)Nc1ccc(S(=O)(=O)Nc2c(O)[nH]c(N)nc2=O)cc1

Formula: C12H13N5O5S | MW: 339.333

LogP: -0.18310000000000104 | TPSA: 167.26999999999995

HBA/HBD: 7/5 | RotB: 4

InChIKey: GTSZGBLZYSTFEP-UHFFFAOYSA-N

Recognized patterns

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

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 ×5 Gatekeeper aromatic Ionizable base Metal chelator

Functional group

Carbonyl Amide Primary amine Secondary amine Phenol Sulfonamide

Ring system

Benzene Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.204520-
DOCK_BASE_INTER_RANK-1.085790-
DOCK_BASE_INTER_RANK-1.131960-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK2.885687-
DOCK_FINAL_RANK0.537208-
DOCK_FINAL_RANK4.427465-
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:ALA101-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP481-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL471-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.749726-
DOCK_MAX_CLASH_OVERLAP0.641725-
DOCK_MAX_CLASH_OVERLAP0.641737-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK4.323381-
DOCK_PRE_RANK0.476949-
DOCK_PRE_RANK2.824283-
DOCK_PRIMARY_POSE_ID7704-
DOCK_PRIMARY_POSE_ID13866-
DOCK_PRIMARY_POSE_ID355-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t01-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ASP13;B:ASP48;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49;B:VAL47-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-23.952000-
DOCK_SCORE-24.349700-
DOCK_SCORE-24.885700-
DOCK_SCORE_INTER-26.035000-
DOCK_SCORE_INTER-24.973100-
DOCK_SCORE_INTER-27.703900-
DOCK_SCORE_INTER_KCAL-5.964725-
DOCK_SCORE_INTER_KCAL-6.218356-
DOCK_SCORE_INTER_KCAL-6.616966-
DOCK_SCORE_INTER_NORM-1.131960-
DOCK_SCORE_INTER_NORM-1.085790-
DOCK_SCORE_INTER_NORM-1.204520-
DOCK_SCORE_INTRA3.751900-
DOCK_SCORE_INTRA1.149240-
DOCK_SCORE_INTRA0.623378-
DOCK_SCORE_INTRA_KCAL0.274491-
DOCK_SCORE_INTRA_KCAL0.896126-
DOCK_SCORE_INTRA_KCAL0.148891-
DOCK_SCORE_INTRA_NORM0.163126-
DOCK_SCORE_INTRA_NORM0.049967-
DOCK_SCORE_INTRA_NORM0.027103-
DOCK_SCORE_KCAL-5.720839-
DOCK_SCORE_KCAL-5.815828-
DOCK_SCORE_KCAL-5.943850-
DOCK_SCORE_NORM-1.081990-
DOCK_SCORE_NORM-1.041390-
DOCK_SCORE_NORM-1.058680-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC12H13N5O5S-
DOCK_SOURCE_FORMULAC12H13N5O5S-
DOCK_SOURCE_FORMULAC12H13N5O5S-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_LOGP-0.183100-
DOCK_SOURCE_LOGP-0.183100-
DOCK_SOURCE_LOGP-0.183100-
DOCK_SOURCE_MW339.333000-
DOCK_SOURCE_MW339.333000-
DOCK_SOURCE_MW339.333000-
DOCK_SOURCE_NAMENMT-TY0558-
DOCK_SOURCE_NAMENMT-TY0558-
DOCK_SOURCE_NAMENMT-TY0558-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA167.270000-
DOCK_SOURCE_TPSA167.270000-
DOCK_SOURCE_TPSA167.270000-
DOCK_STRAIN_DELTA40.094599-
DOCK_STRAIN_DELTA57.351472-
DOCK_STRAIN_DELTA39.581852-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT12-
DOCK_TARGETT21-
EXACT_MASS339.063739516Da
FORMULAC12H13N5O5S-
HBA7-
HBD5-
LOGP-0.18310000000000104-
MOL_WEIGHT339.333g/mol
QED_SCORE0.5144174577400799-
ROTATABLE_BONDS4-
TPSA167.26999999999995A^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
T01 T01 selection_import_t01 1
native pose available
 0.53720823906409 -24.8857 17 0.81 - Best pose
T21 T21 selection_import_t21 1
native pose available
 2.8856867920569327 -24.3497 14 1.00 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.427465460607502 -23.952 14 0.88 - Best pose
T01 — T01 1 poses · report selection_import_t01
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
355 0.53720823906409 -1.13196 -24.8857 8 18 17 0.81 0.40 0.40 0.40 - no geometry warning; 9 clashes; 3 protein contact clashes; 1 cofactor-context clash; high strain Δ 39.6 Open pose
T21 — T21 1 poses · report selection_import_t21
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
308 2.8856867920569327 -1.08579 -24.3497 12 16 14 1.00 0.33 0.44 0.50 - no geometry warning; 7 clashes; 2 protein clashes; high strain Δ 40.1 Open pose
T12 — T12 1 poses · report selection_import_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
252 4.427465460607502 -1.20452 -23.952 13 19 14 0.88 0.42 0.60 0.60 - no geometry warning; 12 clashes; 2 protein clashes; high strain Δ 57.4 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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