FAIRMol

NMT-TY0966

ID 449

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

SMILES: CC[C@@H](C)Sc1nc(=O)c(NS(=O)(=O)c2ccccc2[N+](=O)O)c(N)[nH]1

Formula: C14H18N5O5S2+ | MW: 400.46200000000016

LogP: 1.8431000000000004 | TPSA: 158.25000000000003

HBA/HBD: 7/4 | RotB: 7

InChIKey: NOPWWGWQQSBQJH-MRVPVSSYSA-O

Recognized patterns

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

Bio motif

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

Functional group

Primary amine Sulfonamide Sulfide

Ring system

Benzene Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.034260-
DOCK_BASE_INTER_RANK-1.032070-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID12-
DOCK_FINAL_RANK2.618723-
DOCK_FINAL_RANK4.071754-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:SER741-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.686258-
DOCK_MAX_CLASH_OVERLAP0.653833-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.492355-
DOCK_PRE_RANK3.945242-
DOCK_PRIMARY_POSE_ID406-
DOCK_PRIMARY_POSE_ID7753-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t12-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR137;A:TRP25;A:TYR34;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:SER74-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-26.742200-
DOCK_SCORE-27.655700-
DOCK_SCORE_INTER-26.890700-
DOCK_SCORE_INTER-26.833800-
DOCK_SCORE_INTER_KCAL-6.422736-
DOCK_SCORE_INTER_KCAL-6.409146-
DOCK_SCORE_INTER_NORM-1.034260-
DOCK_SCORE_INTER_NORM-1.032070-
DOCK_SCORE_INTRA0.148555-
DOCK_SCORE_INTRA-0.821963-
DOCK_SCORE_INTRA_KCAL0.035482-
DOCK_SCORE_INTRA_KCAL-0.196323-
DOCK_SCORE_INTRA_NORM0.005714-
DOCK_SCORE_INTRA_NORM-0.031614-
DOCK_SCORE_KCAL-6.387268-
DOCK_SCORE_KCAL-6.605453-
DOCK_SCORE_NORM-1.028550-
DOCK_SCORE_NORM-1.063680-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC14H18N5O5S2+-
DOCK_SOURCE_FORMULAC14H18N5O5S2+-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP1.843100-
DOCK_SOURCE_LOGP1.843100-
DOCK_SOURCE_MW400.462000-
DOCK_SOURCE_MW400.462000-
DOCK_SOURCE_NAMENMT-TY0966-
DOCK_SOURCE_NAMENMT-TY0966-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA158.250000-
DOCK_SOURCE_TPSA158.250000-
DOCK_STRAIN_DELTA65.621236-
DOCK_STRAIN_DELTA65.673788-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT12-
EXACT_MASS400.07438709609005Da
FORMULAC14H18N5O5S2+-
HBA7-
HBD4-
LOGP1.8431000000000004-
MOL_WEIGHT400.46200000000016g/mol
QED_SCORE0.31120707446652707-
ROTATABLE_BONDS7-
TPSA158.25000000000003A^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
 2.6187231049264246 -26.7422 10 0.48 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.071753818339296 -27.6557 13 0.81 - 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
406 2.6187231049264246 -1.03426 -26.7422 5 15 10 0.48 0.00 0.20 0.20 - no geometry warning; 13 clashes; 1 protein clash; high strain Δ 65.6 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
301 4.071753818339296 -1.03207 -27.6557 11 15 13 0.81 0.67 0.60 0.60 - no geometry warning; 11 clashes; 2 protein clashes; high strain Δ 65.7 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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