FAIRMol

NMT-TY0562

ID 314

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (5)
2D structure

SMILES: CC(=O)Nc1ccc(S(=O)(=O)Nc2c[nH+]c(N)nc2N)cc1

Formula: C12H15N6O3S+ | MW: 323.35800000000006

LogP: -0.1807000000000003 | TPSA: 154.33999999999997

HBA/HBD: 6/4 | RotB: 4

InChIKey: NMYJROXXLXFJHA-UHFFFAOYSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Amide 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 ×3 H-bond donor ×5 Gatekeeper aromatic Ionizable base ×2 Metal chelator

Functional group

Carbonyl Amide Primary amine ×2 Secondary amine Sulfonamide

Ring system

Benzene Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.183940-
DOCK_BASE_INTER_RANK-1.193570-
DOCK_BASE_INTER_RANK-1.493490-
DOCK_BASE_INTER_RANK-1.461660-
DOCK_BASE_INTER_RANK-1.143500-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID11-
DOCK_FINAL_RANK1.946761-
DOCK_FINAL_RANK3.145628-
DOCK_FINAL_RANK0.056820-
DOCK_FINAL_RANK0.071571-
DOCK_FINAL_RANK3.656688-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP1271-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE481-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1351-
DOCK_IFP::A:PHE1351-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1801-
DOCK_IFP::A:PHE1801-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1361-
DOCK_IFP::A:VAL1361-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.644551-
DOCK_MAX_CLASH_OVERLAP0.644600-
DOCK_MAX_CLASH_OVERLAP0.644580-
DOCK_MAX_CLASH_OVERLAP0.644599-
DOCK_MAX_CLASH_OVERLAP0.644675-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.906336-
DOCK_PRE_RANK3.101177-
DOCK_PRE_RANK0.024703-
DOCK_PRE_RANK0.036178-
DOCK_PRE_RANK3.629513-
DOCK_PRIMARY_POSE_ID356-
DOCK_PRIMARY_POSE_ID1020-
DOCK_PRIMARY_POSE_ID4358-
DOCK_PRIMARY_POSE_ID5018-
DOCK_PRIMARY_POSE_ID7060-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t11-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE135;A:PHE180;A:PHE32;A:PHE35;A:PRO27;A:THR137;A:TRP25;A:TYR122;A:TYR34;A:VAL116;A:VAL136;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE135;A:PHE180;A:PHE32;A:PHE35;A:PRO27;A:THR137;A:TRP25;A:TYR122;A:TYR34;A:VAL116;A:VAL136;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:LYS178;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS178;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ASN125;A:ASP127;A:GLN124;A:HIS144;A:ILE126;A:ILE48;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc[nH+]c1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc[nH+]c1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc[nH+]c1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc[nH+]c1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc[nH+]c1)c1ccccc1-
DOCK_SCORE-23.360600-
DOCK_SCORE-23.136800-
DOCK_SCORE-30.188500-
DOCK_SCORE-29.996300-
DOCK_SCORE-22.882900-
DOCK_SCORE_INTER-26.046700-
DOCK_SCORE_INTER-26.258600-
DOCK_SCORE_INTER-32.856900-
DOCK_SCORE_INTER-32.156400-
DOCK_SCORE_INTER-25.157000-
DOCK_SCORE_INTER_KCAL-6.221150-
DOCK_SCORE_INTER_KCAL-6.271762-
DOCK_SCORE_INTER_KCAL-7.847739-
DOCK_SCORE_INTER_KCAL-7.680428-
DOCK_SCORE_INTER_KCAL-6.008649-
DOCK_SCORE_INTER_NORM-1.183940-
DOCK_SCORE_INTER_NORM-1.193570-
DOCK_SCORE_INTER_NORM-1.493490-
DOCK_SCORE_INTER_NORM-1.461660-
DOCK_SCORE_INTER_NORM-1.143500-
DOCK_SCORE_INTRA2.686090-
DOCK_SCORE_INTRA3.121800-
DOCK_SCORE_INTRA2.668320-
DOCK_SCORE_INTRA2.160160-
DOCK_SCORE_INTRA2.132280-
DOCK_SCORE_INTRA_KCAL0.641562-
DOCK_SCORE_INTRA_KCAL0.745629-
DOCK_SCORE_INTRA_KCAL0.637318-
DOCK_SCORE_INTRA_KCAL0.515946-
DOCK_SCORE_INTRA_KCAL0.509287-
DOCK_SCORE_INTRA_NORM0.122095-
DOCK_SCORE_INTRA_NORM0.141900-
DOCK_SCORE_INTRA_NORM0.121287-
DOCK_SCORE_INTRA_NORM0.098189-
DOCK_SCORE_INTRA_NORM0.096922-
DOCK_SCORE_KCAL-5.579586-
DOCK_SCORE_KCAL-5.526132-
DOCK_SCORE_KCAL-7.210402-
DOCK_SCORE_KCAL-7.164496-
DOCK_SCORE_KCAL-5.465489-
DOCK_SCORE_NORM-1.061850-
DOCK_SCORE_NORM-1.051670-
DOCK_SCORE_NORM-1.372210-
DOCK_SCORE_NORM-1.363470-
DOCK_SCORE_NORM-1.040130-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.141743-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.006443-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
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_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC12H15N6O3S+-
DOCK_SOURCE_FORMULAC12H15N6O3S+-
DOCK_SOURCE_FORMULAC12H15N6O3S+-
DOCK_SOURCE_FORMULAC12H15N6O3S+-
DOCK_SOURCE_FORMULAC12H15N6O3S+-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_LOGP-0.180700-
DOCK_SOURCE_LOGP-0.180700-
DOCK_SOURCE_LOGP-0.180700-
DOCK_SOURCE_LOGP-0.180700-
DOCK_SOURCE_LOGP-0.180700-
DOCK_SOURCE_MW323.358000-
DOCK_SOURCE_MW323.358000-
DOCK_SOURCE_MW323.358000-
DOCK_SOURCE_MW323.358000-
DOCK_SOURCE_MW323.358000-
DOCK_SOURCE_NAMENMT-TY0562-
DOCK_SOURCE_NAMENMT-TY0562-
DOCK_SOURCE_NAMENMT-TY0562-
DOCK_SOURCE_NAMENMT-TY0562-
DOCK_SOURCE_NAMENMT-TY0562-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA154.340000-
DOCK_SOURCE_TPSA154.340000-
DOCK_SOURCE_TPSA154.340000-
DOCK_SOURCE_TPSA154.340000-
DOCK_SOURCE_TPSA154.340000-
DOCK_STRAIN_DELTA29.812983-
DOCK_STRAIN_DELTA31.969115-
DOCK_STRAIN_DELTA24.921558-
DOCK_STRAIN_DELTA26.933959-
DOCK_STRAIN_DELTA21.611499-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT11-
EXACT_MASS323.09208576008996Da
FORMULAC12H15N6O3S+-
HBA6-
HBD4-
LOGP-0.1807000000000003-
MOL_WEIGHT323.35800000000006g/mol
QED_SCORE0.6115265994177466-
ROTATABLE_BONDS4-
TPSA154.33999999999997A^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
T07 T07 selection_import_t07 1
native pose available
 0.05681972517660073 -30.1885 16 0.84 - Best pose
T08 T08 selection_import_t08 1
native pose available
 0.07157066287529126 -29.9963 15 0.79 - Best pose
T01 T01 selection_import_t01 1
native pose available
 1.9467608991821523 -23.3606 11 0.52 - Best pose
T02 T02 selection_import_t02 1
native pose available
 3.1456278177280432 -23.1368 11 0.52 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.656688080668809 -22.8829 9 0.50 - Best pose
T07 — T07 1 poses · report selection_import_t07
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
295 0.05681972517660073 -1.49349 -30.1885 10 16 16 0.84 0.67 0.60 0.60 - no geometry warning; 10 clashes; 2 protein contact clashes; 4 cofactor-context clashes; moderate strain Δ 24.9 Open pose
T08 — T08 1 poses · report selection_import_t08
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 0.07157066287529126 -1.46166 -29.9963 9 16 15 0.79 0.67 0.60 0.60 - no geometry warning; 10 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 26.9 Open 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
356 1.9467608991821523 -1.18394 -23.3606 11 19 11 0.52 0.40 0.40 0.40 - no geometry warning; 6 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 29.8 Open pose
T02 — T02 1 poses · report selection_import_t02
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
342 3.1456278177280432 -1.19357 -23.1368 11 19 11 0.52 0.40 0.40 0.40 - no geometry warning; 8 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 32.0 Open pose
T11 — T11 1 poses · report selection_import_t11
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
286 3.656688080668809 -1.1435 -22.8829 7 15 9 0.50 0.20 0.20 0.25 - no geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 21.6 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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