FAIRMol

NMT-TY0626

ID 973

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

SMILES: CC[C@@H](C)Sc1nc(N)c(NS(=O)(=O)c2ccc(N)cc2)c(=O)[nH]1

Formula: C14H19N5O3S2 | MW: 369.47200000000015

LogP: 1.6257 | TPSA: 143.95999999999998

HBA/HBD: 7/4 | RotB: 6

InChIKey: CPWUMRNCTNDNCG-MRVPVSSYSA-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 Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×4 Gatekeeper aromatic Ionizable base ×2

Functional group

Primary amine ×2 Sulfonamide Sulfide

Ring system

Benzene Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.173590-
DOCK_BASE_INTER_RANK-1.322220-
DOCK_BASE_INTER_RANK-1.038980-
DOCK_BASE_INTER_RANK-1.152870-
DOCK_BASE_INTER_RANK-1.320320-
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_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK2.883211-
DOCK_FINAL_RANK2.603287-
DOCK_FINAL_RANK2.658873-
DOCK_FINAL_RANK2.806911-
DOCK_FINAL_RANK4.729317-
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:ALA241-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU311-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:THR2171-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR451-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
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_OVERLAP0.653605-
DOCK_MAX_CLASH_OVERLAP0.667496-
DOCK_MAX_CLASH_OVERLAP0.660294-
DOCK_MAX_CLASH_OVERLAP0.650410-
DOCK_MAX_CLASH_OVERLAP0.658330-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.845109-
DOCK_PRE_RANK2.563518-
DOCK_PRE_RANK2.624050-
DOCK_PRE_RANK2.766937-
DOCK_PRE_RANK4.669894-
DOCK_PRIMARY_POSE_ID1043-
DOCK_PRIMARY_POSE_ID1711-
DOCK_PRIMARY_POSE_ID7086-
DOCK_PRIMARY_POSE_ID7724-
DOCK_PRIMARY_POSE_ID14536-
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_t02-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:GLY117;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:PRO88;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:THR217;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA70;A:ASP68;A:GLN42;A:GLU21;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LEU31;A:LEU39;A:LYS26;A:SER22;A:SER27;A:SER28;A:THR44;A:THR45;A:THR69-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-27.947500-
DOCK_SCORE-31.375200-
DOCK_SCORE-24.748300-
DOCK_SCORE-26.762700-
DOCK_SCORE-33.895600-
DOCK_SCORE_INTER-28.166200-
DOCK_SCORE_INTER-31.733300-
DOCK_SCORE_INTER-24.935600-
DOCK_SCORE_INTER-27.668900-
DOCK_SCORE_INTER-31.687700-
DOCK_SCORE_INTER_KCAL-6.727384-
DOCK_SCORE_INTER_KCAL-7.579372-
DOCK_SCORE_INTER_KCAL-5.955768-
DOCK_SCORE_INTER_KCAL-6.608606-
DOCK_SCORE_INTER_KCAL-7.568480-
DOCK_SCORE_INTER_NORM-1.173590-
DOCK_SCORE_INTER_NORM-1.322220-
DOCK_SCORE_INTER_NORM-1.038980-
DOCK_SCORE_INTER_NORM-1.152870-
DOCK_SCORE_INTER_NORM-1.320320-
DOCK_SCORE_INTRA0.218725-
DOCK_SCORE_INTRA0.358120-
DOCK_SCORE_INTRA0.187312-
DOCK_SCORE_INTRA0.906170-
DOCK_SCORE_INTRA-2.207960-
DOCK_SCORE_INTRA_KCAL0.052242-
DOCK_SCORE_INTRA_KCAL0.085536-
DOCK_SCORE_INTRA_KCAL0.044739-
DOCK_SCORE_INTRA_KCAL0.216435-
DOCK_SCORE_INTRA_KCAL-0.527362-
DOCK_SCORE_INTRA_NORM0.009114-
DOCK_SCORE_INTRA_NORM0.014922-
DOCK_SCORE_INTRA_NORM0.007805-
DOCK_SCORE_INTRA_NORM0.037757-
DOCK_SCORE_INTRA_NORM-0.091998-
DOCK_SCORE_KCAL-6.675149-
DOCK_SCORE_KCAL-7.493841-
DOCK_SCORE_KCAL-5.911032-
DOCK_SCORE_KCAL-6.392164-
DOCK_SCORE_KCAL-8.095828-
DOCK_SCORE_NORM-1.164480-
DOCK_SCORE_NORM-1.307300-
DOCK_SCORE_NORM-1.031180-
DOCK_SCORE_NORM-1.115110-
DOCK_SCORE_NORM-1.412320-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
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_RESTR_NORM0.000000-
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_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_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_FORMULAC14H19N5O3S2-
DOCK_SOURCE_FORMULAC14H19N5O3S2-
DOCK_SOURCE_FORMULAC14H19N5O3S2-
DOCK_SOURCE_FORMULAC14H19N5O3S2-
DOCK_SOURCE_FORMULAC14H19N5O3S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP1.625700-
DOCK_SOURCE_LOGP2.038000-
DOCK_SOURCE_LOGP1.868370-
DOCK_SOURCE_LOGP1.625700-
DOCK_SOURCE_LOGP1.868370-
DOCK_SOURCE_MW369.472000-
DOCK_SOURCE_MW369.472000-
DOCK_SOURCE_MW369.472000-
DOCK_SOURCE_MW369.472000-
DOCK_SOURCE_MW369.472000-
DOCK_SOURCE_NAMENMT-TY0626-
DOCK_SOURCE_NAMENMT-TY0626-
DOCK_SOURCE_NAMENMT-TY0626-
DOCK_SOURCE_NAMENMT-TY0626-
DOCK_SOURCE_NAMENMT-TY0626-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA144.220000-
DOCK_SOURCE_TPSA144.950000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA144.950000-
DOCK_STRAIN_DELTA28.512158-
DOCK_STRAIN_DELTA29.450077-
DOCK_STRAIN_DELTA26.592973-
DOCK_STRAIN_DELTA29.564066-
DOCK_STRAIN_DELTA39.204727-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT22-
EXACT_MASS369.092931468Da
FORMULAC14H19N5O3S2-
HBA7-
HBD4-
LOGP1.6257-
MOL_WEIGHT369.47200000000015g/mol
QED_SCORE0.343900063813211-
ROTATABLE_BONDS6-
TPSA143.95999999999998A^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
T03 T03 selection_import_t03 1
native pose available
 2.6032865444136504 -31.3752 11 0.55 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.6588734209874447 -24.7483 12 0.67 - Best pose
T12 T12 selection_import_t12 1
native pose available
 2.8069113310207094 -26.7627 13 0.81 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.88321056510472 -27.9475 12 0.57 - Best pose
T22 T22 selection_import_t22 1
native pose available
 4.729317408455978 -33.8956 11 0.52 - Best 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
356 2.6032865444136504 -1.32222 -31.3752 9 15 11 0.55 0.57 0.80 0.80 - no geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 29.5 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
312 2.6588734209874447 -1.03898 -24.7483 6 18 12 0.67 0.20 0.20 0.25 - no geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 26.6 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
272 2.8069113310207094 -1.15287 -26.7627 12 14 13 0.81 0.67 0.60 0.60 - no geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 29.6 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
365 2.88321056510472 -1.17359 -27.9475 7 16 12 0.57 0.60 0.80 0.80 - no geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 28.5 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
298 4.729317408455978 -1.32032 -33.8956 16 20 11 0.52 0.33 0.36 0.45 - no geometry warning; 8 clashes; 2 protein clashes; high strain Δ 39.2 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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