SMILES: CCCCn1nnnc1CSc1nc(C)cc(C)c1C#N
Formula: C14H18N6S | MW: 302.40700000000004
LogP: 2.649020000000001 | TPSA: 80.28
HBA/HBD: 6/- | RotB: 6
InChIKey: JQNIDGIZIFURMT-UHFFFAOYSA-N
Recognized patterns
Click a named motif to highlight it in the 2D depiction or launch reverse search.
Properties
| Name | Value | Unit |
|---|---|---|
| DOCK_BASE_INTER_RANK | -1.226160 | - |
| DOCK_BASE_INTER_RANK | -1.236370 | - |
| DOCK_BASE_INTER_RANK | -1.278630 | - |
| DOCK_BASE_INTER_RANK | -1.269910 | - |
| DOCK_BASE_INTER_RANK | -1.187980 | - |
| DOCK_BASE_INTER_RANK | -1.238280 | - |
| DOCK_BASE_INTER_RANK | -1.234140 | - |
| DOCK_BASE_INTER_RANK | -1.225890 | - |
| DOCK_BASE_INTER_RANK | -1.415190 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_CLASH_COUNT | 5.000000 | - |
| DOCK_CLASH_COUNT | 5.000000 | - |
| DOCK_CLASH_COUNT | 5.000000 | - |
| DOCK_CLASH_COUNT | 5.000000 | - |
| DOCK_CLASH_COUNT | 7.000000 | - |
| DOCK_CLASH_COUNT | 4.000000 | - |
| DOCK_CLASH_COUNT | 4.000000 | - |
| DOCK_CLASH_COUNT | 5.000000 | - |
| DOCK_CLASH_COUNT | 4.000000 | - |
| DOCK_CONTACT_COUNT | 15.000000 | - |
| DOCK_CONTACT_COUNT | 15.000000 | - |
| DOCK_CONTACT_COUNT | 15.000000 | - |
| DOCK_CONTACT_COUNT | 16.000000 | - |
| DOCK_CONTACT_COUNT | 10.000000 | - |
| DOCK_CONTACT_COUNT | 17.000000 | - |
| DOCK_CONTACT_COUNT | 17.000000 | - |
| DOCK_CONTACT_COUNT | 16.000000 | - |
| DOCK_CONTACT_COUNT | 14.000000 | - |
| DOCK_EXPERIMENT | T01 | - |
| DOCK_EXPERIMENT | T01 | - |
| DOCK_EXPERIMENT | T02 | - |
| DOCK_EXPERIMENT | T02 | - |
| DOCK_EXPERIMENT | T04 | - |
| DOCK_EXPERIMENT | T09 | - |
| DOCK_EXPERIMENT | T09 | - |
| DOCK_EXPERIMENT | T09 | - |
| DOCK_EXPERIMENT | T12 | - |
| DOCK_EXPERIMENT_ID | 1 | - |
| DOCK_EXPERIMENT_ID | 1 | - |
| DOCK_EXPERIMENT_ID | 2 | - |
| DOCK_EXPERIMENT_ID | 2 | - |
| DOCK_EXPERIMENT_ID | 4 | - |
| DOCK_EXPERIMENT_ID | 9 | - |
| DOCK_EXPERIMENT_ID | 9 | - |
| DOCK_EXPERIMENT_ID | 9 | - |
| DOCK_EXPERIMENT_ID | 12 | - |
| DOCK_FINAL_RANK | 2.124232 | - |
| DOCK_FINAL_RANK | 2.246888 | - |
| DOCK_FINAL_RANK | 2.131254 | - |
| DOCK_FINAL_RANK | 2.275853 | - |
| DOCK_FINAL_RANK | 2.472092 | - |
| DOCK_FINAL_RANK | 2.213162 | - |
| DOCK_FINAL_RANK | 2.379759 | - |
| DOCK_FINAL_RANK | 2.461394 | - |
| DOCK_FINAL_RANK | 4.648706 | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_IFP::A:ALA10 | 1 | - |
| DOCK_IFP::A:ALA10 | 1 | - |
| DOCK_IFP::A:ALA10 | 1 | - |
| DOCK_IFP::A:ALA10 | 1 | - |
| DOCK_IFP::A:ARG140 | 1 | - |
| DOCK_IFP::A:ARG144 | 1 | - |
| DOCK_IFP::A:ARG29 | 1 | - |
| DOCK_IFP::A:ASN106 | 1 | - |
| DOCK_IFP::A:GLU31 | 1 | - |
| DOCK_IFP::A:GLU31 | 1 | - |
| DOCK_IFP::A:GLU31 | 1 | - |
| DOCK_IFP::A:GLU31 | 1 | - |
| DOCK_IFP::A:HIS105 | 1 | - |
| DOCK_IFP::A:HIS141 | 1 | - |
| DOCK_IFP::A:HIS241 | 1 | - |
| DOCK_IFP::A:ILE8 | 1 | - |
| DOCK_IFP::A:ILE8 | 1 | - |
| DOCK_IFP::A:ILE8 | 1 | - |
| DOCK_IFP::A:ILE8 | 1 | - |
| DOCK_IFP::A:LEU188 | 1 | - |
| DOCK_IFP::A:LEU226 | 1 | - |
| DOCK_IFP::A:LEU229 | 1 | - |
| DOCK_IFP::A:LEU23 | 1 | - |
| DOCK_IFP::A:LEU23 | 1 | - |
| DOCK_IFP::A:LEU23 | 1 | - |
| DOCK_IFP::A:LEU23 | 1 | - |
| DOCK_IFP::A:LEU28 | 1 | - |
| DOCK_IFP::A:LEU28 | 1 | - |
| DOCK_IFP::A:LEU28 | 1 | - |
| DOCK_IFP::A:LEU28 | 1 | - |
| DOCK_IFP::A:NAP201 | 1 | - |
| DOCK_IFP::A:NAP201 | 1 | - |
| DOCK_IFP::A:NAP201 | 1 | - |
| DOCK_IFP::A:NAP201 | 1 | - |
| DOCK_IFP::A:NDP301 | 1 | - |
| DOCK_IFP::A:NDP301 | 1 | - |
| DOCK_IFP::A:NDP301 | 1 | - |
| DOCK_IFP::A:NDP302 | 1 | - |
| DOCK_IFP::A:PHE113 | 1 | - |
| DOCK_IFP::A:PHE32 | 1 | - |
| DOCK_IFP::A:PHE32 | 1 | - |
| DOCK_IFP::A:PHE32 | 1 | - |
| DOCK_IFP::A:PHE32 | 1 | - |
| DOCK_IFP::A:PHE35 | 1 | - |
| DOCK_IFP::A:PHE35 | 1 | - |
| DOCK_IFP::A:PHE35 | 1 | - |
| DOCK_IFP::A:PHE35 | 1 | - |
| DOCK_IFP::A:PRO27 | 1 | - |
| DOCK_IFP::A:PRO27 | 1 | - |
| DOCK_IFP::A:PRO27 | 1 | - |
| DOCK_IFP::A:PRO27 | 1 | - |
| DOCK_IFP::A:SER111 | 1 | - |
| DOCK_IFP::A:THR137 | 1 | - |
| DOCK_IFP::A:THR137 | 1 | - |
| DOCK_IFP::A:THR137 | 1 | - |
| DOCK_IFP::A:THR137 | 1 | - |
| DOCK_IFP::A:TRP25 | 1 | - |
| DOCK_IFP::A:TRP25 | 1 | - |
| DOCK_IFP::A:TRP25 | 1 | - |
| DOCK_IFP::A:TRP25 | 1 | - |
| DOCK_IFP::A:TYR122 | 1 | - |
| DOCK_IFP::A:TYR122 | 1 | - |
| DOCK_IFP::A:TYR122 | 1 | - |
| DOCK_IFP::A:TYR122 | 1 | - |
| DOCK_IFP::A:TYR191 | 1 | - |
| DOCK_IFP::A:TYR194 | 1 | - |
| DOCK_IFP::A:TYR34 | 1 | - |
| DOCK_IFP::A:TYR34 | 1 | - |
| DOCK_IFP::A:TYR34 | 1 | - |
| DOCK_IFP::A:TYR34 | 1 | - |
| DOCK_IFP::A:VAL116 | 1 | - |
| DOCK_IFP::A:VAL116 | 1 | - |
| DOCK_IFP::A:VAL116 | 1 | - |
| DOCK_IFP::A:VAL116 | 1 | - |
| DOCK_IFP::A:VAL9 | 1 | - |
| DOCK_IFP::A:VAL9 | 1 | - |
| DOCK_IFP::A:VAL9 | 1 | - |
| DOCK_IFP::A:VAL9 | 1 | - |
| DOCK_IFP::B:ALA32 | 1 | - |
| DOCK_IFP::B:ALA32 | 1 | - |
| DOCK_IFP::B:ALA32 | 1 | - |
| DOCK_IFP::B:ARG46 | 1 | - |
| DOCK_IFP::B:ARG48 | 1 | - |
| DOCK_IFP::B:ARG48 | 1 | - |
| DOCK_IFP::B:ARG48 | 1 | - |
| DOCK_IFP::B:ASP13 | 1 | - |
| DOCK_IFP::B:ASP52 | 1 | - |
| DOCK_IFP::B:ASP52 | 1 | - |
| DOCK_IFP::B:ASP52 | 1 | - |
| DOCK_IFP::B:CYS72 | 1 | - |
| DOCK_IFP::B:GLY73 | 1 | - |
| DOCK_IFP::B:GLY77 | 1 | - |
| DOCK_IFP::B:HIS14 | 1 | - |
| DOCK_IFP::B:ILE15 | 1 | - |
| DOCK_IFP::B:ILE182 | 1 | - |
| DOCK_IFP::B:ILE182 | 1 | - |
| DOCK_IFP::B:ILE182 | 1 | - |
| DOCK_IFP::B:ILE45 | 1 | - |
| DOCK_IFP::B:ILE45 | 1 | - |
| DOCK_IFP::B:ILE45 | 1 | - |
| DOCK_IFP::B:MET53 | 1 | - |
| DOCK_IFP::B:MET53 | 1 | - |
| DOCK_IFP::B:MET53 | 1 | - |
| DOCK_IFP::B:PHE55 | 1 | - |
| DOCK_IFP::B:PHE55 | 1 | - |
| DOCK_IFP::B:PHE55 | 1 | - |
| DOCK_IFP::B:PHE56 | 1 | - |
| DOCK_IFP::B:PHE56 | 1 | - |
| DOCK_IFP::B:PHE56 | 1 | - |
| DOCK_IFP::B:SER44 | 1 | - |
| DOCK_IFP::B:SER44 | 1 | - |
| DOCK_IFP::B:SER74 | 1 | - |
| DOCK_IFP::B:THR180 | 1 | - |
| DOCK_IFP::B:THR180 | 1 | - |
| DOCK_IFP::B:THR180 | 1 | - |
| DOCK_IFP::B:TRP47 | 1 | - |
| DOCK_IFP::B:TRP47 | 1 | - |
| DOCK_IFP::B:TRP47 | 1 | - |
| DOCK_IFP::B:TYR162 | 1 | - |
| DOCK_IFP::B:TYR162 | 1 | - |
| DOCK_IFP::B:TYR162 | 1 | - |
| DOCK_IFP::B:TYR49 | 1 | - |
| DOCK_IFP::B:VAL156 | 1 | - |
| DOCK_IFP::B:VAL156 | 1 | - |
| DOCK_IFP::B:VAL156 | 1 | - |
| DOCK_IFP::B:VAL30 | 1 | - |
| DOCK_IFP::B:VAL30 | 1 | - |
| DOCK_IFP::B:VAL30 | 1 | - |
| DOCK_IFP::B:VAL31 | 1 | - |
| DOCK_IFP::B:VAL31 | 1 | - |
| DOCK_IFP::B:VAL31 | 1 | - |
| DOCK_IFP::B:VAL49 | 1 | - |
| DOCK_IFP::B:VAL49 | 1 | - |
| DOCK_IFP::B:VAL49 | 1 | - |
| DOCK_IFP::D:ARG287 | 1 | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_MAX_CLASH_OVERLAP | 0.639018 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.639142 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.639127 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.639107 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.732448 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.639099 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.639181 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.639079 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.639070 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 3 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_PRE_RANK | 2.097920 | - |
| DOCK_PRE_RANK | 2.220760 | - |
| DOCK_PRE_RANK | 2.104604 | - |
| DOCK_PRE_RANK | 2.250176 | - |
| DOCK_PRE_RANK | 2.452749 | - |
| DOCK_PRE_RANK | 2.190863 | - |
| DOCK_PRE_RANK | 2.357555 | - |
| DOCK_PRE_RANK | 2.435569 | - |
| DOCK_PRE_RANK | 4.621985 | - |
| DOCK_PRIMARY_POSE_ID | 170 | - |
| DOCK_PRIMARY_POSE_ID | 841 | - |
| DOCK_PRIMARY_POSE_ID | 2098 | - |
| DOCK_PRIMARY_POSE_ID | 5525 | - |
| DOCK_PRIMARY_POSE_ID | 7916 | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_REPORT_ID | selection_import_t01 | - |
| DOCK_REPORT_ID | selection_import_t01 | - |
| DOCK_REPORT_ID | selection_import_t02 | - |
| DOCK_REPORT_ID | selection_import_t02 | - |
| DOCK_REPORT_ID | selection_import_t04 | - |
| DOCK_REPORT_ID | selection_import_t09 | - |
| DOCK_REPORT_ID | selection_import_t09 | - |
| DOCK_REPORT_ID | selection_import_t09 | - |
| DOCK_REPORT_ID | selection_import_t12 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA10;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR137;A:TRP25;A:TYR122;A:TYR34;A:VAL116;A:VAL9 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA10;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR137;A:TRP25;A:TYR122;A:TYR34;A:VAL116;A:VAL9 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA10;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR137;A:TRP25;A:TYR122;A:TYR34;A:VAL116;A:VAL9 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA10;A:ARG29;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR137;A:TRP25;A:TYR122;A:TYR34;A:VAL116;A:VAL9 | - |
| DOCK_RESIDUE_CONTACTS | A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;D:ARG287 | - |
| DOCK_RESIDUE_CONTACTS | A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE182;B:ILE45;B:MET53;B:PHE55;B:PHE56;B:SER44;B:THR180;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49 | - |
| DOCK_RESIDUE_CONTACTS | A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE182;B:ILE45;B:MET53;B:PHE55;B:PHE56;B:SER44;B:THR180;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49 | - |
| DOCK_RESIDUE_CONTACTS | A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE182;B:ILE45;B:MET53;B:PHE55;B:PHE56;B:THR180;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:SER74;B:TYR49 | - |
| DOCK_SCAFFOLD | c1ccc(SCc2nnn[nH]2)nc1 | - |
| DOCK_SCAFFOLD | c1ccc(SCc2nnn[nH]2)nc1 | - |
| DOCK_SCAFFOLD | c1ccc(SCc2nnn[nH]2)nc1 | - |
| DOCK_SCAFFOLD | c1ccc(SCc2nnn[nH]2)nc1 | - |
| DOCK_SCAFFOLD | c1ccc(SCc2nnn[nH]2)nc1 | - |
| DOCK_SCAFFOLD | c1ccc(SCc2nnn[nH]2)nc1 | - |
| DOCK_SCAFFOLD | c1ccc(SCc2nnn[nH]2)nc1 | - |
| DOCK_SCAFFOLD | c1ccc(SCc2nnn[nH]2)nc1 | - |
| DOCK_SCAFFOLD | c1ccc(SCc2nnn[nH]2)nc1 | - |
| DOCK_SCORE | -25.208600 | - |
| DOCK_SCORE | -25.140500 | - |
| DOCK_SCORE | -25.477800 | - |
| DOCK_SCORE | -25.458600 | - |
| DOCK_SCORE | -20.420100 | - |
| DOCK_SCORE | -25.484700 | - |
| DOCK_SCORE | -25.336300 | - |
| DOCK_SCORE | -21.522100 | - |
| DOCK_SCORE | -27.329800 | - |
| DOCK_SCORE_INTER | -25.749400 | - |
| DOCK_SCORE_INTER | -25.963800 | - |
| DOCK_SCORE_INTER | -26.851100 | - |
| DOCK_SCORE_INTER | -26.668100 | - |
| DOCK_SCORE_INTER | -24.947600 | - |
| DOCK_SCORE_INTER | -26.003800 | - |
| DOCK_SCORE_INTER | -25.916800 | - |
| DOCK_SCORE_INTER | -25.743700 | - |
| DOCK_SCORE_INTER | -29.718900 | - |
| DOCK_SCORE_INTER_KCAL | -6.150141 | - |
| DOCK_SCORE_INTER_KCAL | -6.201350 | - |
| DOCK_SCORE_INTER_KCAL | -6.413278 | - |
| DOCK_SCORE_INTER_KCAL | -6.369569 | - |
| DOCK_SCORE_INTER_KCAL | -5.958634 | - |
| DOCK_SCORE_INTER_KCAL | -6.210904 | - |
| DOCK_SCORE_INTER_KCAL | -6.190124 | - |
| DOCK_SCORE_INTER_KCAL | -6.148780 | - |
| DOCK_SCORE_INTER_KCAL | -7.098240 | - |
| DOCK_SCORE_INTER_NORM | -1.226160 | - |
| DOCK_SCORE_INTER_NORM | -1.236370 | - |
| DOCK_SCORE_INTER_NORM | -1.278630 | - |
| DOCK_SCORE_INTER_NORM | -1.269910 | - |
| DOCK_SCORE_INTER_NORM | -1.187980 | - |
| DOCK_SCORE_INTER_NORM | -1.238280 | - |
| DOCK_SCORE_INTER_NORM | -1.234140 | - |
| DOCK_SCORE_INTER_NORM | -1.225890 | - |
| DOCK_SCORE_INTER_NORM | -1.415190 | - |
| DOCK_SCORE_INTRA | 0.540783 | - |
| DOCK_SCORE_INTRA | 0.823328 | - |
| DOCK_SCORE_INTRA | 1.373360 | - |
| DOCK_SCORE_INTRA | 1.209430 | - |
| DOCK_SCORE_INTRA | 4.527540 | - |
| DOCK_SCORE_INTRA | 0.519152 | - |
| DOCK_SCORE_INTRA | 0.580595 | - |
| DOCK_SCORE_INTRA | 4.221600 | - |
| DOCK_SCORE_INTRA | 2.389080 | - |
| DOCK_SCORE_INTRA_KCAL | 0.129164 | - |
| DOCK_SCORE_INTRA_KCAL | 0.196649 | - |
| DOCK_SCORE_INTRA_KCAL | 0.328022 | - |
| DOCK_SCORE_INTRA_KCAL | 0.288868 | - |
| DOCK_SCORE_INTRA_KCAL | 1.081385 | - |
| DOCK_SCORE_INTRA_KCAL | 0.123997 | - |
| DOCK_SCORE_INTRA_KCAL | 0.138673 | - |
| DOCK_SCORE_INTRA_KCAL | 1.008312 | - |
| DOCK_SCORE_INTRA_KCAL | 0.570622 | - |
| DOCK_SCORE_INTRA_NORM | 0.025752 | - |
| DOCK_SCORE_INTRA_NORM | 0.039206 | - |
| DOCK_SCORE_INTRA_NORM | 0.065398 | - |
| DOCK_SCORE_INTRA_NORM | 0.057592 | - |
| DOCK_SCORE_INTRA_NORM | 0.215597 | - |
| DOCK_SCORE_INTRA_NORM | 0.024722 | - |
| DOCK_SCORE_INTRA_NORM | 0.027647 | - |
| DOCK_SCORE_INTRA_NORM | 0.201029 | - |
| DOCK_SCORE_INTRA_NORM | 0.113766 | - |
| DOCK_SCORE_KCAL | -6.020973 | - |
| DOCK_SCORE_KCAL | -6.004708 | - |
| DOCK_SCORE_KCAL | -6.085271 | - |
| DOCK_SCORE_KCAL | -6.080685 | - |
| DOCK_SCORE_KCAL | -4.877259 | - |
| DOCK_SCORE_KCAL | -6.086919 | - |
| DOCK_SCORE_KCAL | -6.051474 | - |
| DOCK_SCORE_KCAL | -5.140467 | - |
| DOCK_SCORE_KCAL | -6.527613 | - |
| DOCK_SCORE_NORM | -1.200410 | - |
| DOCK_SCORE_NORM | -1.197170 | - |
| DOCK_SCORE_NORM | -1.213230 | - |
| DOCK_SCORE_NORM | -1.212320 | - |
| DOCK_SCORE_NORM | -0.972385 | - |
| DOCK_SCORE_NORM | -1.213560 | - |
| DOCK_SCORE_NORM | -1.206490 | - |
| DOCK_SCORE_NORM | -1.024860 | - |
| DOCK_SCORE_NORM | -1.301420 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SOURCE_FILE | T01_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T01_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T02_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T02_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T04_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T09_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T09_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T09_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T12_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FORMULA | C14H18N6S | - |
| DOCK_SOURCE_FORMULA | C14H18N6S | - |
| DOCK_SOURCE_FORMULA | C14H18N6S | - |
| DOCK_SOURCE_FORMULA | C14H18N6S | - |
| DOCK_SOURCE_FORMULA | C14H18N6S | - |
| DOCK_SOURCE_FORMULA | C14H18N6S | - |
| DOCK_SOURCE_FORMULA | C14H18N6S | - |
| DOCK_SOURCE_FORMULA | C14H18N6S | - |
| DOCK_SOURCE_FORMULA | C14H18N6S | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBD | 0.000000 | - |
| DOCK_SOURCE_HBD | 0.000000 | - |
| DOCK_SOURCE_HBD | 0.000000 | - |
| DOCK_SOURCE_HBD | 0.000000 | - |
| DOCK_SOURCE_HBD | 0.000000 | - |
| DOCK_SOURCE_HBD | 0.000000 | - |
| DOCK_SOURCE_HBD | 0.000000 | - |
| DOCK_SOURCE_HBD | 0.000000 | - |
| DOCK_SOURCE_HBD | 0.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 21.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 21.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 21.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 21.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 21.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 21.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 21.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 21.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 21.000000 | - |
| DOCK_SOURCE_LOGP | 2.649020 | - |
| DOCK_SOURCE_LOGP | 2.649020 | - |
| DOCK_SOURCE_LOGP | 2.649020 | - |
| DOCK_SOURCE_LOGP | 2.649020 | - |
| DOCK_SOURCE_LOGP | 2.649020 | - |
| DOCK_SOURCE_LOGP | 2.649020 | - |
| DOCK_SOURCE_LOGP | 2.649020 | - |
| DOCK_SOURCE_LOGP | 2.649020 | - |
| DOCK_SOURCE_LOGP | 2.649020 | - |
| DOCK_SOURCE_MW | 302.407000 | - |
| DOCK_SOURCE_MW | 302.407000 | - |
| DOCK_SOURCE_MW | 302.407000 | - |
| DOCK_SOURCE_MW | 302.407000 | - |
| DOCK_SOURCE_MW | 302.407000 | - |
| DOCK_SOURCE_MW | 302.407000 | - |
| DOCK_SOURCE_MW | 302.407000 | - |
| DOCK_SOURCE_MW | 302.407000 | - |
| DOCK_SOURCE_MW | 302.407000 | - |
| DOCK_SOURCE_NAME | Z92330171 | - |
| DOCK_SOURCE_NAME | KB_chagas_31 | - |
| DOCK_SOURCE_NAME | Z92330171 | - |
| DOCK_SOURCE_NAME | KB_chagas_31 | - |
| DOCK_SOURCE_NAME | KB_Leish_15 | - |
| DOCK_SOURCE_NAME | Z92330171 | - |
| DOCK_SOURCE_NAME | KB_chagas_31 | - |
| DOCK_SOURCE_NAME | KB_Leish_15 | - |
| DOCK_SOURCE_NAME | Z92330171 | - |
| DOCK_SOURCE_RINGS | 2.000000 | - |
| DOCK_SOURCE_RINGS | 2.000000 | - |
| DOCK_SOURCE_RINGS | 2.000000 | - |
| DOCK_SOURCE_RINGS | 2.000000 | - |
| DOCK_SOURCE_RINGS | 2.000000 | - |
| DOCK_SOURCE_RINGS | 2.000000 | - |
| DOCK_SOURCE_RINGS | 2.000000 | - |
| DOCK_SOURCE_RINGS | 2.000000 | - |
| DOCK_SOURCE_RINGS | 2.000000 | - |
| DOCK_SOURCE_TPSA | 80.280000 | - |
| DOCK_SOURCE_TPSA | 80.280000 | - |
| DOCK_SOURCE_TPSA | 80.280000 | - |
| DOCK_SOURCE_TPSA | 80.280000 | - |
| DOCK_SOURCE_TPSA | 80.280000 | - |
| DOCK_SOURCE_TPSA | 80.280000 | - |
| DOCK_SOURCE_TPSA | 80.280000 | - |
| DOCK_SOURCE_TPSA | 80.280000 | - |
| DOCK_SOURCE_TPSA | 80.280000 | - |
| DOCK_STRAIN_DELTA | 20.992458 | - |
| DOCK_STRAIN_DELTA | 20.857899 | - |
| DOCK_STRAIN_DELTA | 21.236153 | - |
| DOCK_STRAIN_DELTA | 20.527113 | - |
| DOCK_STRAIN_DELTA | 15.349320 | - |
| DOCK_STRAIN_DELTA | 17.902248 | - |
| DOCK_STRAIN_DELTA | 17.824733 | - |
| DOCK_STRAIN_DELTA | 20.635576 | - |
| DOCK_STRAIN_DELTA | 21.287536 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_TARGET | T01 | - |
| DOCK_TARGET | T01 | - |
| DOCK_TARGET | T02 | - |
| DOCK_TARGET | T02 | - |
| DOCK_TARGET | T04 | - |
| DOCK_TARGET | T09 | - |
| DOCK_TARGET | T09 | - |
| DOCK_TARGET | T09 | - |
| DOCK_TARGET | T12 | - |
| EXACT_MASS | 302.131365576 | Da |
| FORMULA | C14H18N6S | - |
| HBA | 6 | - |
| HBD | 0 | - |
| LOGP | 2.649020000000001 | - |
| MOL_WEIGHT | 302.40700000000004 | g/mol |
| QED_SCORE | 0.763089374781169 | - |
| ROTATABLE_BONDS | 6 | - |
| TPSA | 80.28 | A^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
| Target | Experiment | Report | Poses | Best rank | Best score | Native overlap | Native recall | RMSD | |
|---|---|---|---|---|---|---|---|---|---|
| T01 | T01 | selection_import_t01 | 2 native pose available |
2.124232310020372 | -25.2086 | 11 | 0.52 | - | Best pose |
| T02 | T02 | selection_import_t02 | 2 native pose available |
2.131253891363639 | -25.4778 | 11 | 0.52 | - | Best pose |
| T09 | T09 | selection_import_t09 | 3 native pose available |
2.213161850603409 | -25.4847 | 12 | 0.57 | - | Best pose |
| T04 | T04 | selection_import_t04 | 1 native pose available |
2.4720918578520474 | -20.4201 | 10 | 0.53 | - | Best pose |
| T12 | T12 | selection_import_t12 | 1 native pose available |
4.648705661952587 | -27.3298 | 14 | 0.88 | - | Best pose |
T01 — T01 2 poses · report selection_import_t01
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 528 | 2.124232310020372 | -1.22616 | -25.2086 | 5 | 15 | 11 | 0.52 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 21.0 | Open pose |
| 170 | 2.246887908533105 | -1.23637 | -25.1405 | 5 | 15 | 11 | 0.52 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 20.9 | Open pose |
T02 — T02 2 poses · report selection_import_t02
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 519 | 2.131253891363639 | -1.27863 | -25.4778 | 5 | 15 | 11 | 0.52 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 21.2 | Open pose |
| 163 | 2.275852750180273 | -1.26991 | -25.4586 | 5 | 16 | 11 | 0.52 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 20.5 | Open pose |
T09 — T09 3 poses · report selection_import_t09
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 481 | 2.213161850603409 | -1.23828 | -25.4847 | 4 | 17 | 12 | 0.57 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 4 clashes; 2 protein clashes | Open pose |
| 126 | 2.3797589319540444 | -1.23414 | -25.3363 | 4 | 17 | 12 | 0.57 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 4 clashes; 2 protein clashes | Open pose |
| 107 | 2.461393635290505 | -1.22589 | -21.5221 | 4 | 16 | 12 | 0.57 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 20.6 | Open pose |
T04 — T04 1 poses · report selection_import_t04
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 65 | 2.4720918578520474 | -1.18798 | -20.4201 | 2 | 10 | 10 | 0.53 | 0.17 | 0.20 | 0.20 | - | no | geometry warning; 7 clashes; 2 protein clashes | 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.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 464 | 4.648705661952587 | -1.41519 | -27.3298 | 10 | 14 | 14 | 0.88 | 0.50 | 0.40 | 0.40 | - | no | geometry warning; 4 clashes; 4 protein clashes; moderate strain Δ 21.3 | Open pose |
Loading PharmaFP-250 analysis…
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.
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
Loading…