FAIRMol

NMT-TY0538

ID 3240

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

SMILES: Nc1nc(N)c(NC/C(O)=N/S(=O)(=O)c2ccc([N+](=O)O)cc2)c(N)n1

Formula: C12H15N8O5S+ | MW: 383.3700000000001

LogP: -0.21989999999999943 | TPSA: 222.90999999999997

HBA/HBD: 9/6 | RotB: 6

InChIKey: YTFOONGLDLCQEK-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×3 H-bond acceptor O ×3 H-bond donor ×6 Gatekeeper aromatic Ionizable base ×4 Metal chelator

Functional group

Primary amine ×3 Secondary amine Imine

Ring system

Benzene Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.976755-
DOCK_BASE_INTER_RANK-0.933594-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID9-
DOCK_FINAL_RANK3.508854-
DOCK_FINAL_RANK1.811148-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:TYR941-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.665842-
DOCK_MAX_CLASH_OVERLAP0.665729-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.337346-
DOCK_PRE_RANK1.648463-
DOCK_PRIMARY_POSE_ID5677-
DOCK_PRIMARY_POSE_ID13862-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t09-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE55;B:PHE56;B:PHE91;B:PRO88;B:SER86;B:THR180;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_SCAFFOLDO=S(=O)(N=CCNc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(N=CCNc1cncnc1)c1ccccc1-
DOCK_SCORE-30.325000-
DOCK_SCORE-29.302900-
DOCK_SCORE_INTER-24.273500-
DOCK_SCORE_INTER-25.395600-
DOCK_SCORE_INTER_KCAL-5.797628-
DOCK_SCORE_INTER_KCAL-6.065637-
DOCK_SCORE_INTER_NORM-0.976755-
DOCK_SCORE_INTER_NORM-0.933594-
DOCK_SCORE_INTRA-6.051560-
DOCK_SCORE_INTRA-3.907280-
DOCK_SCORE_INTRA_KCAL-0.933238-
DOCK_SCORE_INTRA_KCAL-1.445391-
DOCK_SCORE_INTRA_NORM-0.150280-
DOCK_SCORE_INTRA_NORM-0.232752-
DOCK_SCORE_KCAL-6.998880-
DOCK_SCORE_KCAL-7.243005-
DOCK_SCORE_NORM-1.166350-
DOCK_SCORE_NORM-1.127040-
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_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC12H15N8O5S+-
DOCK_SOURCE_FORMULAC12H15N8O5S+-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP-0.219900-
DOCK_SOURCE_LOGP-0.219900-
DOCK_SOURCE_MW383.370000-
DOCK_SOURCE_MW383.370000-
DOCK_SOURCE_NAMENMT-TY0538-
DOCK_SOURCE_NAMENMT-TY0538-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA222.910000-
DOCK_SOURCE_TPSA222.910000-
DOCK_STRAIN_DELTA78.697926-
DOCK_STRAIN_DELTA81.834168-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT21-
DOCK_TARGETT09-
EXACT_MASS383.08806300009Da
FORMULAC12H15N8O5S+-
HBA9-
HBD6-
LOGP-0.21989999999999943-
MOL_WEIGHT383.3700000000001g/mol
QED_SCORE0.21704517167976972-
ROTATABLE_BONDS6-
TPSA222.90999999999997A^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
 1.8111479340757963 -29.3029 19 0.90 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.5088535324803387 -30.325 14 1.00 - 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
259 1.8111479340757963 -0.976755 -29.3029 14 19 19 0.90 0.57 0.67 0.67 - no geometry warning; 9 clashes; 1 protein clash; high strain Δ 78.7 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
304 3.5088535324803387 -0.933594 -30.325 16 18 14 1.00 0.50 0.56 0.62 - no geometry warning; 11 clashes; 2 protein clashes; high strain Δ 81.8 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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