FAIRMol

NMT-TY0938

ID 778

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

SMILES: CSc1nc(=O)c(NS(=O)(=O)c2cccc(N)c2)c(N)[nH]1

Formula: C11H13N5O3S2 | MW: 327.3910000000001

LogP: 0.4569999999999998 | TPSA: 143.96

HBA/HBD: 7/4 | RotB: 4

InChIKey: DKWMIIOIQJIIRF-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

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-1.227790-
DOCK_BASE_INTER_RANK-1.374380-
DOCK_BASE_INTER_RANK-1.407390-
DOCK_BASE_INTER_RANK-1.326550-
DOCK_BASE_INTER_RANK-1.116150-
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_COUNT9.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID5-
DOCK_FINAL_RANK2.512984-
DOCK_FINAL_RANK3.825835-
DOCK_FINAL_RANK2.316284-
DOCK_FINAL_RANK3.255354-
DOCK_FINAL_RANK1.344103-
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:ALA2091-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1611-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY661-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET701-
DOCK_IFP::A:MET821-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE2331-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP491-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE1821-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL491-
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_OVERLAP0.668233-
DOCK_MAX_CLASH_OVERLAP0.661187-
DOCK_MAX_CLASH_OVERLAP0.668259-
DOCK_MAX_CLASH_OVERLAP0.661183-
DOCK_MAX_CLASH_OVERLAP0.661196-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.790579-
DOCK_PRE_RANK2.281288-
DOCK_PRE_RANK1.308658-
DOCK_PRE_RANK2.472270-
DOCK_PRE_RANK3.203282-
DOCK_PRIMARY_POSE_ID3712-
DOCK_PRIMARY_POSE_ID5739-
DOCK_PRIMARY_POSE_ID1057-
DOCK_PRIMARY_POSE_ID3007-
DOCK_PRIMARY_POSE_ID10577-
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_t06-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t16-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER112;A:TYR114;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA67;A:ALA90;A:ASN208;A:GLY214;A:GLY215;A:GLY66;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:TYR69;A:VAL88-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE182;B:ILE45;B:MET53;B:PHE56;B:TRP47;B:VAL156;B:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:GLU31;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:ALA34;A:ASP54;A:GLY161;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:MET82;A:NDP301;A:PHE233;A:PHE58;A:THR184;A:THR86;A:TRP49;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-23.677400-
DOCK_SCORE-30.037100-
DOCK_SCORE-28.406600-
DOCK_SCORE-29.467600-
DOCK_SCORE-29.207000-
DOCK_SCORE_INTER-28.861900-
DOCK_SCORE_INTER-25.783500-
DOCK_SCORE_INTER-23.439300-
DOCK_SCORE_INTER-29.555100-
DOCK_SCORE_INTER-27.857500-
DOCK_SCORE_INTER_KCAL-6.158286-
DOCK_SCORE_INTER_KCAL-6.653652-
DOCK_SCORE_INTER_KCAL-6.893549-
DOCK_SCORE_INTER_KCAL-7.059117-
DOCK_SCORE_INTER_KCAL-5.598383-
DOCK_SCORE_INTER_NORM-1.407390-
DOCK_SCORE_INTER_NORM-1.116150-
DOCK_SCORE_INTER_NORM-1.227790-
DOCK_SCORE_INTER_NORM-1.374380-
DOCK_SCORE_INTER_NORM-1.326550-
DOCK_SCORE_INTRA-0.549138-
DOCK_SCORE_INTRA0.087505-
DOCK_SCORE_INTRA-3.423500-
DOCK_SCORE_INTRA-1.175150-
DOCK_SCORE_INTRA-0.238106-
DOCK_SCORE_INTRA_KCAL0.020900-
DOCK_SCORE_INTRA_KCAL-0.131159-
DOCK_SCORE_INTRA_KCAL-0.056871-
DOCK_SCORE_INTRA_KCAL-0.280680-
DOCK_SCORE_INTRA_KCAL-0.817689-
DOCK_SCORE_INTRA_NORM-0.055960-
DOCK_SCORE_INTRA_NORM-0.011338-
DOCK_SCORE_INTRA_NORM0.004167-
DOCK_SCORE_INTRA_NORM-0.026149-
DOCK_SCORE_INTRA_NORM-0.163024-
DOCK_SCORE_KCAL-7.038218-
DOCK_SCORE_KCAL-6.975975-
DOCK_SCORE_KCAL-5.655252-
DOCK_SCORE_KCAL-6.784803-
DOCK_SCORE_KCAL-7.174241-
DOCK_SCORE_NORM-1.352700-
DOCK_SCORE_NORM-1.430340-
DOCK_SCORE_NORM-1.403220-
DOCK_SCORE_NORM-1.390810-
DOCK_SCORE_NORM-1.127490-
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_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC11H13N5O3S2-
DOCK_SOURCE_FORMULAC11H13N5O3S2-
DOCK_SOURCE_FORMULAC11H13N5O3S2-
DOCK_SOURCE_FORMULAC11H13N5O3S2-
DOCK_SOURCE_FORMULAC11H13N5O3S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
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_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_LOGP0.869300-
DOCK_SOURCE_LOGP0.869300-
DOCK_SOURCE_LOGP0.457000-
DOCK_SOURCE_LOGP0.457000-
DOCK_SOURCE_LOGP0.457000-
DOCK_SOURCE_MW327.391000-
DOCK_SOURCE_MW327.391000-
DOCK_SOURCE_MW327.391000-
DOCK_SOURCE_MW327.391000-
DOCK_SOURCE_MW327.391000-
DOCK_SOURCE_NAMENMT-TY0938-
DOCK_SOURCE_NAMENMT-TY0938-
DOCK_SOURCE_NAMENMT-TY0938-
DOCK_SOURCE_NAMENMT-TY0938-
DOCK_SOURCE_NAMENMT-TY0938-
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_TPSA143.960000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA144.220000-
DOCK_STRAIN_DELTA29.972025-
DOCK_STRAIN_DELTA26.697051-
DOCK_STRAIN_DELTA35.780012-
DOCK_STRAIN_DELTA26.852881-
DOCK_STRAIN_DELTA26.965523-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT09-
DOCK_TARGETT06-
DOCK_TARGETT16-
DOCK_TARGETT02-
DOCK_TARGETT05-
EXACT_MASS327.045981276Da
FORMULAC11H13N5O3S2-
HBA7-
HBD4-
LOGP0.4569999999999998-
MOL_WEIGHT327.3910000000001g/mol
QED_SCORE0.36246029177358774-
ROTATABLE_BONDS4-
TPSA143.96A^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
T02 T02 selection_import_t02 1
native pose available
 1.3441032078549227 -28.4066 10 0.48 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.316284026729025 -29.4676 9 0.53 - Best pose
T06 T06 selection_import_t06 1
native pose available
 2.5129839289527 -23.6774 17 0.81 - Best pose
T09 T09 selection_import_t09 1
native pose available
 3.255354013178633 -29.207 7 0.33 - Best pose
T16 T16 selection_import_t16 1
native pose available
 3.8258354212325196 -30.0371 7 0.58 - Best 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
379 1.3441032078549227 -1.32655 -28.4066 6 14 10 0.48 0.20 0.40 0.40 - no geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 27.0 Open 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
297 2.316284026729025 -1.40739 -29.4676 9 13 9 0.53 0.43 0.50 0.60 - no geometry warning; 6 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 26.7 Open pose
T06 — T06 1 poses · report selection_import_t06
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
326 2.5129839289527 -1.11615 -23.6774 8 19 17 0.81 0.60 0.50 1.00 - no geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 30.0 Open pose
T09 — T09 1 poses · report selection_import_t09
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
321 3.255354013178633 -1.22779 -29.207 10 11 7 0.33 0.00 0.17 0.17 - no geometry warning; 9 clashes; 2 protein clashes; high strain Δ 35.8 Open pose
T16 — T16 1 poses · report selection_import_t16
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
412 3.8258354212325196 -1.37438 -30.0371 9 16 7 0.58 - - - - no geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 26.9 Open pose
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…