FAIRMol

NMT-TY0626

ID 499

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (7)
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 Pyrimidine 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-1.232000-
DOCK_BASE_INTER_RANK-1.146340-
DOCK_BASE_INTER_RANK-1.052680-
DOCK_BASE_INTER_RANK-1.222370-
DOCK_BASE_INTER_RANK-1.168170-
DOCK_BASE_INTER_RANK-0.957895-
DOCK_BASE_INTER_RANK-0.875618-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK2.825207-
DOCK_FINAL_RANK1.902635-
DOCK_FINAL_RANK4.252849-
DOCK_FINAL_RANK4.110967-
DOCK_FINAL_RANK3.762989-
DOCK_FINAL_RANK1.285298-
DOCK_FINAL_RANK2.674262-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
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_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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN3271-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3931-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER461-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL3921-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:ILE1821-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
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_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.652283-
DOCK_MAX_CLASH_OVERLAP0.635364-
DOCK_MAX_CLASH_OVERLAP0.650659-
DOCK_MAX_CLASH_OVERLAP0.635415-
DOCK_MAX_CLASH_OVERLAP0.667787-
DOCK_MAX_CLASH_OVERLAP0.652333-
DOCK_MAX_CLASH_OVERLAP0.667832-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.796143-
DOCK_PRE_RANK1.846388-
DOCK_PRE_RANK4.210617-
DOCK_PRE_RANK4.067203-
DOCK_PRE_RANK3.716796-
DOCK_PRE_RANK1.252072-
DOCK_PRE_RANK2.637118-
DOCK_PRIMARY_POSE_ID382-
DOCK_PRIMARY_POSE_ID5710-
DOCK_PRIMARY_POSE_ID6353-
DOCK_PRIMARY_POSE_ID8403-
DOCK_PRIMARY_POSE_ID9913-
DOCK_PRIMARY_POSE_ID11194-
DOCK_PRIMARY_POSE_ID11852-
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_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t18-
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:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE182;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:THR83;B:TRP47;B:VAL156;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG277;A:ASN327;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:GLY393;A:HIS197;A:LYS69;A:PRO275;A:SER200;A:TYR331;A:TYR389;A:VAL392-
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_RESIDUE_CONTACTSA:ALA284;A:ARG287;A:ARG331;A:GLY197;A:GLY286;A:ILE199;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER200;A:SER364-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCORE-28.397000-
DOCK_SCORE-26.977900-
DOCK_SCORE-23.885700-
DOCK_SCORE-25.369600-
DOCK_SCORE-29.490900-
DOCK_SCORE-23.319000-
DOCK_SCORE-21.423900-
DOCK_SCORE_INTER-29.568100-
DOCK_SCORE_INTER-27.512200-
DOCK_SCORE_INTER-25.264200-
DOCK_SCORE_INTER-29.336900-
DOCK_SCORE_INTER-28.036000-
DOCK_SCORE_INTER-22.989500-
DOCK_SCORE_INTER-21.014800-
DOCK_SCORE_INTER_KCAL-7.062222-
DOCK_SCORE_INTER_KCAL-6.571179-
DOCK_SCORE_INTER_KCAL-6.034253-
DOCK_SCORE_INTER_KCAL-7.007001-
DOCK_SCORE_INTER_KCAL-6.696286-
DOCK_SCORE_INTER_KCAL-5.490950-
DOCK_SCORE_INTER_KCAL-5.019301-
DOCK_SCORE_INTER_NORM-1.232000-
DOCK_SCORE_INTER_NORM-1.146340-
DOCK_SCORE_INTER_NORM-1.052680-
DOCK_SCORE_INTER_NORM-1.222370-
DOCK_SCORE_INTER_NORM-1.168170-
DOCK_SCORE_INTER_NORM-0.957895-
DOCK_SCORE_INTER_NORM-0.875618-
DOCK_SCORE_INTRA1.171140-
DOCK_SCORE_INTRA0.534297-
DOCK_SCORE_INTRA1.378590-
DOCK_SCORE_INTRA3.967290-
DOCK_SCORE_INTRA-1.454870-
DOCK_SCORE_INTRA-0.329553-
DOCK_SCORE_INTRA-0.409046-
DOCK_SCORE_INTRA_KCAL0.279722-
DOCK_SCORE_INTRA_KCAL0.127615-
DOCK_SCORE_INTRA_KCAL0.329271-
DOCK_SCORE_INTRA_KCAL0.947571-
DOCK_SCORE_INTRA_KCAL-0.347490-
DOCK_SCORE_INTRA_KCAL-0.078712-
DOCK_SCORE_INTRA_KCAL-0.097699-
DOCK_SCORE_INTRA_NORM0.048797-
DOCK_SCORE_INTRA_NORM0.022262-
DOCK_SCORE_INTRA_NORM0.057441-
DOCK_SCORE_INTRA_NORM0.165304-
DOCK_SCORE_INTRA_NORM-0.060620-
DOCK_SCORE_INTRA_NORM-0.013731-
DOCK_SCORE_INTRA_NORM-0.017044-
DOCK_SCORE_KCAL-6.782510-
DOCK_SCORE_KCAL-6.443564-
DOCK_SCORE_KCAL-5.705004-
DOCK_SCORE_KCAL-6.059427-
DOCK_SCORE_KCAL-7.043784-
DOCK_SCORE_KCAL-5.569650-
DOCK_SCORE_KCAL-5.117013-
DOCK_SCORE_NORM-1.183210-
DOCK_SCORE_NORM-1.124080-
DOCK_SCORE_NORM-0.995236-
DOCK_SCORE_NORM-1.057070-
DOCK_SCORE_NORM-1.228790-
DOCK_SCORE_NORM-0.971626-
DOCK_SCORE_NORM-0.892662-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
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_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_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_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_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_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC14H19N5O3S2-
DOCK_SOURCE_FORMULAC14H19N5O3S2-
DOCK_SOURCE_FORMULAC14H19N5O3S2-
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_HBA8.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
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_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_LOGP2.038000-
DOCK_SOURCE_LOGP1.625700-
DOCK_SOURCE_LOGP2.038000-
DOCK_SOURCE_MW369.472000-
DOCK_SOURCE_MW369.472000-
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_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_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA144.220000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA144.220000-
DOCK_STRAIN_DELTA22.921394-
DOCK_STRAIN_DELTA37.750834-
DOCK_STRAIN_DELTA30.794801-
DOCK_STRAIN_DELTA31.609087-
DOCK_STRAIN_DELTA32.868300-
DOCK_STRAIN_DELTA25.616646-
DOCK_STRAIN_DELTA27.962665-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT09-
DOCK_TARGETT10-
DOCK_TARGETT13-
DOCK_TARGETT15-
DOCK_TARGETT17-
DOCK_TARGETT18-
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
T17 T17 selection_import_t17 1
native pose available
 1.2852977530047394 -23.319 7 0.58 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.902635354240016 -26.9779 10 0.48 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.674262462609744 -21.4239 8 0.62 - Best pose
T01 T01 selection_import_t01 1
native pose available
 2.825206801835356 -28.397 11 0.52 - Best pose
T15 T15 selection_import_t15 1
native pose available
 3.7629889484629113 -29.4909 10 0.77 - Best pose
T13 T13 selection_import_t13 1
native pose available
 4.110967070037996 -25.3696 14 0.74 - Best pose
T10 T10 selection_import_t10 1
native pose available
 4.2528487823810615 -23.8857 12 0.71 - Best pose
T17 — T17 1 poses · report selection_import_t17
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
351 1.2852977530047394 -0.957895 -23.319 7 13 7 0.58 1.00 1.00 1.00 - no geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 25.6 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
292 1.902635354240016 -1.14634 -26.9779 10 14 10 0.48 0.00 0.17 0.17 - no geometry warning; 9 clashes; 1 protein clash; high strain Δ 37.8 Open pose
T18 — T18 1 poses · report selection_import_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
331 2.674262462609744 -0.875618 -21.4239 6 14 8 0.62 - - - - no geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 28.0 Open pose
T01 — T01 1 poses · report selection_import_t01
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
382 2.825206801835356 -1.232 -28.397 7 15 11 0.52 0.60 0.80 0.80 - no geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 22.9 Open pose
T15 — T15 1 poses · report selection_import_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
427 3.7629889484629113 -1.16817 -29.4909 7 16 10 0.77 - - - - no geometry warning; 6 clashes; 3 protein clashes; high strain Δ 32.9 Open pose
T13 — T13 1 poses · report selection_import_t13
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 4.110967070037996 -1.22237 -25.3696 9 18 14 0.74 0.44 0.43 0.43 - no geometry warning; 7 clashes; 3 protein clashes; high strain Δ 31.6 Open pose
T10 — T10 1 poses · report selection_import_t10
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
257 4.2528487823810615 -1.05268 -23.8857 11 13 12 0.71 0.38 0.36 0.36 - no geometry warning; 7 clashes; 2 protein clashes; high strain Δ 30.8 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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