FAIRMol

NMT-TY0605

ID 1434

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

SMILES: [H]/N=c1\[nH]c(S[C@H](C)CC)nc(O)c1NS(=O)(=O)c1ccc(NC(C)=O)cc1

Formula: C16H21N5O4S2 | MW: 411.5090000000001

LogP: 2.24457 | TPSA: 148.03

HBA/HBD: 7/5 | RotB: 7

InChIKey: RWXQLUUAFAJHON-SECBINFHSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Secondary amine 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 Metal chelator

Functional group

Carbonyl Amide Secondary amine Phenol Sulfonamide Sulfide

Ring system

Benzene Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.992063-
DOCK_BASE_INTER_RANK-1.106130-
DOCK_BASE_INTER_RANK-1.212840-
DOCK_BASE_INTER_RANK-1.001210-
DOCK_BASE_INTER_RANK-1.151140-
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_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK4.058539-
DOCK_FINAL_RANK0.726411-
DOCK_FINAL_RANK1.509579-
DOCK_FINAL_RANK3.784317-
DOCK_FINAL_RANK2.369009-
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:ALA241-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG391-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU311-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO501-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL2301-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:SER741-
DOCK_IFP::D:ARG2871-
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_OVERLAP0.660394-
DOCK_MAX_CLASH_OVERLAP0.660103-
DOCK_MAX_CLASH_OVERLAP0.667342-
DOCK_MAX_CLASH_OVERLAP0.650019-
DOCK_MAX_CLASH_OVERLAP0.653202-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK4.012593-
DOCK_PRE_RANK0.675039-
DOCK_PRE_RANK1.471708-
DOCK_PRE_RANK3.721120-
DOCK_PRE_RANK2.317554-
DOCK_PRIMARY_POSE_ID1701-
DOCK_PRIMARY_POSE_ID2983-
DOCK_PRIMARY_POSE_ID5024-
DOCK_PRIMARY_POSE_ID7712-
DOCK_PRIMARY_POSE_ID14524-
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_t03-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ARG97;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO50;A:PRO93;A:THR54-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ARG39;A:ASP181;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER112;A:SER227;A:TYR114;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TYR174;A:TYR98-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:GLY73;B:HIS14;B:ILE15;B:SER74-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA70;A:ASP68;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LEU31;A:LEU39;A:LYS127;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDN=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-27.217800-
DOCK_SCORE-28.698000-
DOCK_SCORE-32.814500-
DOCK_SCORE-20.868300-
DOCK_SCORE-33.097000-
DOCK_SCORE_INTER-26.785700-
DOCK_SCORE_INTER-29.865500-
DOCK_SCORE_INTER-32.746700-
DOCK_SCORE_INTER-27.032700-
DOCK_SCORE_INTER-31.080700-
DOCK_SCORE_INTER_KCAL-6.397657-
DOCK_SCORE_INTER_KCAL-7.133255-
DOCK_SCORE_INTER_KCAL-7.821418-
DOCK_SCORE_INTER_KCAL-6.456652-
DOCK_SCORE_INTER_KCAL-7.423501-
DOCK_SCORE_INTER_NORM-0.992063-
DOCK_SCORE_INTER_NORM-1.106130-
DOCK_SCORE_INTER_NORM-1.212840-
DOCK_SCORE_INTER_NORM-1.001210-
DOCK_SCORE_INTER_NORM-1.151140-
DOCK_SCORE_INTRA-0.432102-
DOCK_SCORE_INTRA0.422514-
DOCK_SCORE_INTRA-0.067805-
DOCK_SCORE_INTRA5.194060-
DOCK_SCORE_INTRA-2.016350-
DOCK_SCORE_INTRA_KCAL-0.103206-
DOCK_SCORE_INTRA_KCAL0.100916-
DOCK_SCORE_INTRA_KCAL-0.016195-
DOCK_SCORE_INTRA_KCAL1.240580-
DOCK_SCORE_INTRA_KCAL-0.481597-
DOCK_SCORE_INTRA_NORM-0.016004-
DOCK_SCORE_INTRA_NORM0.015649-
DOCK_SCORE_INTRA_NORM-0.002511-
DOCK_SCORE_INTRA_NORM0.192373-
DOCK_SCORE_INTRA_NORM-0.074680-
DOCK_SCORE_KCAL-6.500863-
DOCK_SCORE_KCAL-6.854403-
DOCK_SCORE_KCAL-7.837612-
DOCK_SCORE_KCAL-4.984310-
DOCK_SCORE_KCAL-7.905086-
DOCK_SCORE_NORM-1.008070-
DOCK_SCORE_NORM-1.062890-
DOCK_SCORE_NORM-1.215350-
DOCK_SCORE_NORM-0.772899-
DOCK_SCORE_NORM-1.225820-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.745007-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.970376-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.027593-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.035940-
DOCK_SCORE_RESTR_NORM0.000000-
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_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC16H21N5O4S2-
DOCK_SOURCE_FORMULAC16H21N5O4S2-
DOCK_SOURCE_FORMULAC16H21N5O4S2-
DOCK_SOURCE_FORMULAC16H21N5O4S2-
DOCK_SOURCE_FORMULAC16H21N5O4S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP2.244570-
DOCK_SOURCE_LOGP2.244570-
DOCK_SOURCE_LOGP2.414200-
DOCK_SOURCE_LOGP2.001900-
DOCK_SOURCE_LOGP2.001900-
DOCK_SOURCE_MW411.509000-
DOCK_SOURCE_MW411.509000-
DOCK_SOURCE_MW411.509000-
DOCK_SOURCE_MW411.509000-
DOCK_SOURCE_MW411.509000-
DOCK_SOURCE_NAMENMT-TY0605-
DOCK_SOURCE_NAMENMT-TY0605-
DOCK_SOURCE_NAMENMT-TY0605-
DOCK_SOURCE_NAMENMT-TY0605-
DOCK_SOURCE_NAMENMT-TY0605-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA148.030000-
DOCK_SOURCE_TPSA148.030000-
DOCK_SOURCE_TPSA147.300000-
DOCK_SOURCE_TPSA147.040000-
DOCK_SOURCE_TPSA147.040000-
DOCK_STRAIN_DELTA32.742244-
DOCK_STRAIN_DELTA35.442347-
DOCK_STRAIN_DELTA28.381123-
DOCK_STRAIN_DELTA40.889514-
DOCK_STRAIN_DELTA35.482519-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT05-
DOCK_TARGETT08-
DOCK_TARGETT12-
DOCK_TARGETT22-
EXACT_MASS411.103496152Da
FORMULAC16H21N5O4S2-
HBA7-
HBD5-
LOGP2.24457-
MOL_WEIGHT411.5090000000001g/mol
QED_SCORE0.3484902003874555-
ROTATABLE_BONDS7-
TPSA148.03A^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
T05 T05 selection_import_t05 1
native pose available
 0.7264112872251981 -28.698 10 0.59 - Best pose
T08 T08 selection_import_t08 1
native pose available
 1.5095793884088757 -32.8145 12 0.63 - Best pose
T22 T22 selection_import_t22 1
native pose available
 2.369008570616612 -33.097 12 0.57 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.7843167560662248 -20.8683 11 0.69 - Best pose
T03 T03 selection_import_t03 1
native pose available
 4.058538879161561 -27.2178 7 0.35 - Best pose
T05 — T05 1 poses · report selection_import_t05
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
273 0.7264112872251981 -1.10613 -28.698 11 14 10 0.59 0.43 0.50 0.60 - no geometry warning; 8 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 35.4 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
283 1.5095793884088757 -1.21284 -32.8145 10 14 12 0.63 0.50 0.40 0.60 - no geometry warning; 7 clashes; 1 protein clash; 5 cofactor-context clashes; moderate strain Δ 28.4 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
286 2.369008570616612 -1.15114 -33.097 13 21 12 0.57 0.33 0.36 0.45 - no geometry warning; 7 clashes; 1 protein clash; high strain Δ 35.5 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
260 3.7843167560662248 -1.00121 -20.8683 12 14 11 0.69 0.67 0.60 0.60 - no geometry warning; 9 clashes; 2 protein clashes; high strain Δ 40.9 Open pose
T03 — T03 1 poses · report selection_import_t03
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
346 4.058538879161561 -0.992063 -27.2178 10 11 7 0.35 0.29 0.20 0.20 - no geometry warning; 9 clashes; 3 protein clashes; high strain Δ 32.7 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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