FAIRMol

NMT-TY0617

ID 612

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (13)
2D structure

SMILES: [H]/N=c1/[nH]c(SCCC(C)C)nc(O)c1NS(=O)(=O)c1ccc(N)cc1

Formula: C15H21N5O3S2 | MW: 383.49900000000014

LogP: 2.11597 | TPSA: 144.95000000000002

HBA/HBD: 7/5 | RotB: 7

InChIKey: PDNAAFNIYCKCGZ-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor O Clear highlight

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×5 Gatekeeper aromatic Ionizable base

Functional group

Primary amine Phenol Sulfonamide Sulfide

Ring system

Benzene Pyrimidine
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.216640-
DOCK_BASE_INTER_RANK-1.079190-
DOCK_BASE_INTER_RANK-0.876880-
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_COUNT8.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK4.962580-
DOCK_FINAL_RANK5.505970-
DOCK_FINAL_RANK4.479748-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1821-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1621-
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:VAL531-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.671251-
DOCK_MAX_CLASH_OVERLAP0.661068-
DOCK_MAX_CLASH_OVERLAP0.635638-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT7-
DOCK_PRE_RANK3.885761-
DOCK_PRE_RANK3.828941-
DOCK_PRE_RANK2.925293-
DOCK_PRIMARY_POSE_ID5553-
DOCK_PRIMARY_POSE_ID21620-
DOCK_PRIMARY_POSE_ID43523-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE182;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:SER44;A:SER86;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_SCAFFOLDN=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-27.520100-
DOCK_SCORE-27.916100-
DOCK_SCORE-20.500100-
DOCK_SCORE_INTER-30.416000-
DOCK_SCORE_INTER-26.979800-
DOCK_SCORE_INTER-21.922000-
DOCK_SCORE_INTER_KCAL-7.264740-
DOCK_SCORE_INTER_KCAL-6.444017-
DOCK_SCORE_INTER_KCAL-5.235982-
DOCK_SCORE_INTER_NORM-1.216640-
DOCK_SCORE_INTER_NORM-1.079190-
DOCK_SCORE_INTER_NORM-0.876880-
DOCK_SCORE_INTRA2.895940-
DOCK_SCORE_INTRA-0.936365-
DOCK_SCORE_INTRA1.421930-
DOCK_SCORE_INTRA_KCAL0.691684-
DOCK_SCORE_INTRA_KCAL-0.223647-
DOCK_SCORE_INTRA_KCAL0.339622-
DOCK_SCORE_INTRA_NORM0.115837-
DOCK_SCORE_INTRA_NORM-0.037455-
DOCK_SCORE_INTRA_NORM0.056877-
DOCK_SCORE_KCAL-6.573066-
DOCK_SCORE_KCAL-6.667649-
DOCK_SCORE_KCAL-4.896367-
DOCK_SCORE_NORM-1.100800-
DOCK_SCORE_NORM-1.116650-
DOCK_SCORE_NORM-0.820002-
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_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_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC15H21N5O3S2-
DOCK_SOURCE_FORMULAC15H21N5O3S2-
DOCK_SOURCE_FORMULAC15H21N5O3S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_LOGP2.115970-
DOCK_SOURCE_LOGP2.115970-
DOCK_SOURCE_LOGP1.873300-
DOCK_SOURCE_MW383.499000-
DOCK_SOURCE_MW383.499000-
DOCK_SOURCE_MW383.499000-
DOCK_SOURCE_NAMENMT-TY0617-
DOCK_SOURCE_NAMENMT-TY0617-
DOCK_SOURCE_NAMENMT-TY0617-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA144.950000-
DOCK_SOURCE_TPSA144.950000-
DOCK_SOURCE_TPSA143.960000-
DOCK_STRAIN_DELTA29.946981-
DOCK_STRAIN_DELTA39.950479-
DOCK_STRAIN_DELTA37.907582-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT11-
DOCK_TARGETT18-
EXACT_MASS383.1085815320001Da
FORMULAC15H21N5O3S2-
HBA7-
HBD5-
LOGP2.11597-
MOL_WEIGHT383.49900000000014g/mol
QED_SCORE0.2811971194409681-
ROTATABLE_BONDS7-
TPSA144.95000000000002A^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
T18 T18 dockmulti_91311c650f2e_T18 7
native pose available
 4.47974772446776 -20.5001 9 0.69 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 4
native pose available
 4.9625802041804 -27.5201 11 0.55 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 2
native pose available
 5.505970101690757 -27.9161 13 0.72 - Best pose
T18 — T18 7 poses · report dockmulti_91311c650f2e_T18
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
1436 4.47974772446776 -0.87688 -20.5001 5 13 9 0.69 - - - - no geometry warning; 8 clashes; 6 protein contact clashes; high strain Δ 37.9 Open pose
1433 4.801507783266334 -0.769662 -16.6444 6 14 8 0.62 - - - - no geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 39.5 Open pose
1430 4.22564686780532 -0.807563 -20.306 4 10 8 0.62 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 23.9 Open pose
1434 5.609168907082417 -0.843433 -19.1758 3 11 8 0.62 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 30.8 Open pose
1435 6.155207841355869 -0.801556 -19.9892 3 11 8 0.62 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 35.7 Open pose
1431 7.288851806137877 -0.800948 -21.9214 7 15 9 0.69 - - - - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 32.8 Open pose
1432 9.622910963999148 -0.79574 -20.303 5 14 8 0.62 - - - - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 29.2 Open pose
T03 — T03 4 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
2235 4.9625802041804 -1.21664 -27.5201 11 17 11 0.55 0.57 0.80 0.80 - no geometry warning; 9 clashes; 10 protein contact clashes; high strain Δ 29.9 Open pose
2232 5.049848109049986 -1.13948 -25.6674 10 17 12 0.60 0.57 0.80 0.80 - no geometry warning; 8 clashes; 9 protein contact clashes; high strain Δ 39.0 Open pose
2234 5.582370560767059 -1.05349 -24.2908 10 17 12 0.60 0.57 0.80 0.80 - no geometry warning; 8 clashes; 10 protein contact clashes; high strain Δ 40.4 Open pose
2233 6.794108499058574 -0.966085 -23.8945 5 16 11 0.55 0.29 0.40 0.40 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 36.8 Open pose
T11 — T11 2 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
1104 5.505970101690757 -1.07919 -27.9161 6 18 13 0.72 0.20 0.20 0.25 - no geometry warning; 8 clashes; 10 protein contact clashes; high strain Δ 40.0 Open pose
1105 8.227967548241486 -0.806212 -20.3462 11 15 14 0.78 0.60 0.60 0.50 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 39.9 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.