FAIRMol

NMT-TY0626

ID 92

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (32)
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-QMMMGPOBSA-N

Recognized patterns

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

NameValueUnit
DOCK_BASE_INTER_RANK-1.140150-
DOCK_BASE_INTER_RANK-0.980113-
DOCK_BASE_INTER_RANK-0.883315-
DOCK_BASE_INTER_RANK-1.034190-
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_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK3.766468-
DOCK_FINAL_RANK3.420161-
DOCK_FINAL_RANK3.821891-
DOCK_FINAL_RANK4.203761-
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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP1271-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE481-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE2241-
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:SER441-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.652366-
DOCK_MAX_CLASH_OVERLAP0.660703-
DOCK_MAX_CLASH_OVERLAP0.635408-
DOCK_MAX_CLASH_OVERLAP0.650608-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT10-
DOCK_PRE_RANK2.877866-
DOCK_PRE_RANK2.429758-
DOCK_PRE_RANK2.687128-
DOCK_PRE_RANK3.043048-
DOCK_PRIMARY_POSE_ID2175-
DOCK_PRIMARY_POSE_ID5571-
DOCK_PRIMARY_POSE_ID21660-
DOCK_PRIMARY_POSE_ID33749-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;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:ILE45;A:LEU94;A:MET53;A:NDP301;A:PHE56;A:PRO88;A:SER44;A:SER86;A:THR83;A:TRP47;A:VAL156;A:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:ASP127;A:GLN124;A:HIS144;A:HIS222;A:ILE126;A:ILE48;A:LEU194;A:LEU95;A:PHE189;A:PHE190;A:PHE224;A:PHE51;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ASN208;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-26.192600-
DOCK_SCORE-23.434700-
DOCK_SCORE-20.023400-
DOCK_SCORE-24.357700-
DOCK_SCORE_INTER-27.363500-
DOCK_SCORE_INTER-23.522700-
DOCK_SCORE_INTER-21.199600-
DOCK_SCORE_INTER-24.820600-
DOCK_SCORE_INTER_KCAL-6.535663-
DOCK_SCORE_INTER_KCAL-5.618303-
DOCK_SCORE_INTER_KCAL-5.063440-
DOCK_SCORE_INTER_KCAL-5.928301-
DOCK_SCORE_INTER_NORM-1.140150-
DOCK_SCORE_INTER_NORM-0.980113-
DOCK_SCORE_INTER_NORM-0.883315-
DOCK_SCORE_INTER_NORM-1.034190-
DOCK_SCORE_INTRA1.170920-
DOCK_SCORE_INTRA0.088001-
DOCK_SCORE_INTRA1.176180-
DOCK_SCORE_INTRA0.462917-
DOCK_SCORE_INTRA_KCAL0.279670-
DOCK_SCORE_INTRA_KCAL0.021019-
DOCK_SCORE_INTRA_KCAL0.280926-
DOCK_SCORE_INTRA_KCAL0.110566-
DOCK_SCORE_INTRA_NORM0.048788-
DOCK_SCORE_INTRA_NORM0.003667-
DOCK_SCORE_INTRA_NORM0.049008-
DOCK_SCORE_INTRA_NORM0.019288-
DOCK_SCORE_KCAL-6.255998-
DOCK_SCORE_KCAL-5.597284-
DOCK_SCORE_KCAL-4.782509-
DOCK_SCORE_KCAL-5.817739-
DOCK_SCORE_NORM-1.091360-
DOCK_SCORE_NORM-0.976447-
DOCK_SCORE_NORM-0.834307-
DOCK_SCORE_NORM-1.014900-
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_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_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_SOURCE_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FORMULAC14H19N5O3S2-
DOCK_SOURCE_FORMULAC14H19N5O3S2-
DOCK_SOURCE_FORMULAC14H19N5O3S2-
DOCK_SOURCE_FORMULAC14H19N5O3S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
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_LOGP1.625700-
DOCK_SOURCE_LOGP1.625700-
DOCK_SOURCE_LOGP1.625700-
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_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA143.960000-
DOCK_STRAIN_DELTA26.810026-
DOCK_STRAIN_DELTA28.506727-
DOCK_STRAIN_DELTA30.912718-
DOCK_STRAIN_DELTA31.345216-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT11-
DOCK_TARGETT15-
EXACT_MASS369.092931468Da
FORMULAC14H19N5O3S2-
HBA7-
HBD4-
LOGP1.6257-
MOL_WEIGHT369.47200000000015g/mol
QED_SCORE0.343900063813211-
ROTATABLE_BONDS6-
TPSA143.95999999999998A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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 dockmulti_91311c650f2e_T03 10
native pose available
 3.420161364834467 -23.4347 11 0.55 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 4
native pose available
 3.7664680118373135 -26.1926 11 0.52 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 8
native pose available
 3.821890714115333 -20.0234 11 0.61 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 10
native pose available
 4.203761026289352 -24.3577 10 0.77 - Best pose
T03 — T03 10 poses · report dockmulti_91311c650f2e_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
2253 3.420161364834467 -0.980113 -23.4347 3 15 11 0.55 0.29 0.40 0.40 - no geometry warning; 8 clashes; 5 protein contact clashes; high strain Δ 28.5 Open pose
2251 3.7541282467480235 -1.01449 -21.0972 9 14 10 0.50 0.57 0.80 0.80 - no geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 29.9 Open pose
2256 4.139830257890376 -1.32222 -31.3752 9 15 11 0.55 0.57 0.80 0.80 - no geometry warning; 7 clashes; 9 protein contact clashes; high strain Δ 29.5 Open pose
2258 4.603012486605365 -1.19496 -26.4091 10 15 11 0.55 0.57 0.80 0.80 - no geometry warning; 7 clashes; 9 protein contact clashes; high strain Δ 33.6 Open pose
2259 5.376082781010201 -1.12361 -20.328 10 16 11 0.55 0.57 0.80 0.80 - no geometry warning; 9 clashes; 9 protein contact clashes; high strain Δ 39.7 Open pose
2260 6.043406487668909 -1.03032 -22.6453 7 15 11 0.55 0.43 0.60 0.60 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 31.9 Open pose
2257 6.088552464205872 -1.0349 -23.3419 9 14 10 0.50 0.57 0.80 0.80 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 38.0 Open pose
2252 7.085923933798884 -0.860813 -22.5682 3 16 14 0.70 0.29 0.40 0.40 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 30.3 Open pose
2255 7.500494196108233 -1.06491 -26.1039 5 11 10 0.50 0.43 0.40 0.40 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 26.7 Open pose
2254 12.562948423570543 -0.987372 -25.644 9 11 8 0.40 0.29 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 4 protein clashes; high strain Δ 29.6 Open pose
T02 — T02 4 poses · report dockmulti_91311c650f2e_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
2175 3.7664680118373135 -1.14015 -26.1926 7 15 11 0.52 0.60 0.80 0.80 - no geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 26.8 Open pose
2176 4.634902936056227 -1.17359 -27.9475 7 16 12 0.57 0.60 0.80 0.80 - no geometry warning; 6 clashes; 11 protein contact clashes; high strain Δ 28.5 Open pose
2178 4.844625435605755 -1.0904 -24.6641 8 16 12 0.57 0.60 0.80 0.80 - no geometry warning; 7 clashes; 10 protein contact clashes; high strain Δ 31.1 Open pose
2177 5.829656891162102 -0.950372 -23.9669 6 14 11 0.52 0.60 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 25.0 Open pose
T11 — T11 8 poses · report dockmulti_91311c650f2e_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
1144 3.821890714115333 -0.883315 -20.0234 5 19 11 0.61 0.20 0.20 0.25 - no geometry warning; 8 clashes; 5 protein contact clashes; high strain Δ 30.9 Open pose
1141 3.856949942136315 -1.03898 -24.7483 6 18 12 0.67 0.20 0.20 0.25 - no geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 26.6 Open pose
1139 3.93864664759149 -1.03385 -23.8524 6 17 11 0.61 0.20 0.20 0.25 - no geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 29.7 Open pose
1140 5.17083171579989 -0.899789 -20.8822 11 14 14 0.78 0.80 0.80 0.75 - no geometry warning; 6 clashes; 11 protein contact clashes; high strain Δ 32.8 Open pose
1143 5.493060296203853 -0.953861 -23.8738 8 13 11 0.61 0.60 0.60 0.50 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 31.8 Open pose
1138 6.08397495360762 -0.877014 -20.989 5 20 11 0.61 0.20 0.20 0.25 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 34.0 Open pose
1145 8.703058575631912 -0.882441 -18.2066 6 18 14 0.78 0.20 0.20 0.25 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 31.7 Open pose
1142 54.46503986078015 -0.958105 -22.4837 6 19 13 0.72 0.20 0.20 0.25 - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
T15 — T15 10 poses · report dockmulti_91311c650f2e_T15
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
2907 4.203761026289352 -1.03419 -24.3577 8 16 10 0.77 - - - - no geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 31.3 Open pose
2904 4.361478499891133 -1.097 -25.9648 11 16 10 0.77 - - - - no geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 37.7 Open pose
2905 4.4156613226880825 -1.16817 -29.4909 7 16 10 0.77 - - - - no geometry warning; 6 clashes; 9 protein contact clashes; high strain Δ 32.9 Open pose
2912 4.555056647206074 -0.936033 -22.184 8 16 10 0.77 - - - - no geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 35.2 Open pose
2903 4.92104624319408 -0.867192 -19.35 8 16 10 0.77 - - - - no geometry warning; 6 clashes; 10 protein contact clashes; high strain Δ 30.7 Open pose
2911 5.933561974660224 -0.977531 -22.1696 8 16 10 0.77 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 32.4 Open pose
2906 6.107806367669729 -0.946393 -23.9953 9 15 11 0.85 - - - - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 25.3 Open pose
2908 6.796857614618233 -0.718013 -16.1162 5 13 9 0.69 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 34.9 Open pose
2909 7.821530294600496 -0.964594 -21.9257 8 14 8 0.62 - - - - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 36.9 Open pose
2910 57.28611185104623 -0.996789 -22.2427 10 14 8 0.62 - - - - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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⚗ AI Structural Analysis

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