SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(C(=O)c4cccc(C#N)c4)CC3)cc2)cc1
Formula: C26H26N4O3S | MW: 474.58600000000024
LogP: 3.6255000000000033 | TPSA: 93.50999999999999
HBA/HBD: 5/1 | RotB: 6
InChIKey: KNVRSNGORYIZSS-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 | -0.737044 | - |
| DOCK_BASE_INTER_RANK | -0.892323 | - |
| DOCK_BASE_INTER_RANK | -0.711682 | - |
| DOCK_BASE_INTER_RANK | -0.774875 | - |
| DOCK_BASE_INTER_RANK | -0.888646 | - |
| DOCK_BASE_INTER_RANK | -0.696503 | - |
| DOCK_BASE_INTER_RANK | -0.723532 | - |
| DOCK_BASE_INTER_RANK | -0.876029 | - |
| DOCK_BASE_INTER_RANK | -0.727330 | - |
| 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 | 14.000000 | - |
| DOCK_CLASH_COUNT | 15.000000 | - |
| DOCK_CLASH_COUNT | 16.000000 | - |
| DOCK_CLASH_COUNT | 14.000000 | - |
| DOCK_CLASH_COUNT | 15.000000 | - |
| DOCK_CLASH_COUNT | 14.000000 | - |
| DOCK_CLASH_COUNT | 14.000000 | - |
| DOCK_CLASH_COUNT | 14.000000 | - |
| DOCK_CLASH_COUNT | 16.000000 | - |
| DOCK_CONTACT_COUNT | 16.000000 | - |
| DOCK_CONTACT_COUNT | 15.000000 | - |
| DOCK_CONTACT_COUNT | 18.000000 | - |
| DOCK_CONTACT_COUNT | 19.000000 | - |
| DOCK_CONTACT_COUNT | 20.000000 | - |
| DOCK_CONTACT_COUNT | 17.000000 | - |
| DOCK_CONTACT_COUNT | 19.000000 | - |
| DOCK_CONTACT_COUNT | 18.000000 | - |
| DOCK_CONTACT_COUNT | 18.000000 | - |
| DOCK_EXPERIMENT | T02 | - |
| DOCK_EXPERIMENT | T15 | - |
| DOCK_EXPERIMENT | T15 | - |
| DOCK_EXPERIMENT | T03 | - |
| DOCK_EXPERIMENT | T11 | - |
| DOCK_EXPERIMENT | T02 | - |
| DOCK_EXPERIMENT | T16 | - |
| DOCK_EXPERIMENT | T16 | - |
| DOCK_EXPERIMENT | T09 | - |
| DOCK_EXPERIMENT_ID | 9 | - |
| DOCK_EXPERIMENT_ID | 16 | - |
| DOCK_EXPERIMENT_ID | 3 | - |
| DOCK_EXPERIMENT_ID | 2 | - |
| DOCK_EXPERIMENT_ID | 16 | - |
| DOCK_EXPERIMENT_ID | 2 | - |
| DOCK_EXPERIMENT_ID | 11 | - |
| DOCK_EXPERIMENT_ID | 15 | - |
| DOCK_EXPERIMENT_ID | 15 | - |
| DOCK_FINAL_RANK | 1.184153 | - |
| DOCK_FINAL_RANK | 3.143461 | - |
| DOCK_FINAL_RANK | 3.810645 | - |
| DOCK_FINAL_RANK | 2.680351 | - |
| DOCK_FINAL_RANK | 2.576240 | - |
| DOCK_FINAL_RANK | 3.721234 | - |
| DOCK_FINAL_RANK | 4.940386 | - |
| DOCK_FINAL_RANK | 3.414602 | - |
| DOCK_FINAL_RANK | 2.995781 | - |
| 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:ALA209 | 1 | - |
| DOCK_IFP::A:ALA209 | 1 | - |
| DOCK_IFP::A:ALA40 | 1 | - |
| DOCK_IFP::A:ALA77 | 1 | - |
| DOCK_IFP::A:ALA77 | 1 | - |
| DOCK_IFP::A:ALA90 | 1 | - |
| DOCK_IFP::A:ALA90 | 1 | - |
| DOCK_IFP::A:ARG29 | 1 | - |
| DOCK_IFP::A:ARG48 | 1 | - |
| DOCK_IFP::A:ARG52 | 1 | - |
| DOCK_IFP::A:ARG74 | 1 | - |
| DOCK_IFP::A:ARG74 | 1 | - |
| DOCK_IFP::A:ARG97 | 1 | - |
| DOCK_IFP::A:ASN65 | 1 | - |
| DOCK_IFP::A:ASP22 | 1 | - |
| DOCK_IFP::A:GLN124 | 1 | - |
| DOCK_IFP::A:GLN36 | 1 | - |
| DOCK_IFP::A:GLU192 | 1 | - |
| DOCK_IFP::A:GLU31 | 1 | - |
| DOCK_IFP::A:GLU31 | 1 | - |
| DOCK_IFP::A:GLU82 | 1 | - |
| DOCK_IFP::A:GLU82 | 1 | - |
| DOCK_IFP::A:GLY191 | 1 | - |
| DOCK_IFP::A:GLY21 | 1 | - |
| DOCK_IFP::A:GLY214 | 1 | - |
| DOCK_IFP::A:GLY215 | 1 | - |
| DOCK_IFP::A:GLY85 | 1 | - |
| DOCK_IFP::A:GLY85 | 1 | - |
| DOCK_IFP::A:HIS144 | 1 | - |
| DOCK_IFP::A:HIS222 | 1 | - |
| DOCK_IFP::A:ILE126 | 1 | - |
| DOCK_IFP::A:ILE45 | 1 | - |
| DOCK_IFP::A:ILE61 | 1 | - |
| DOCK_IFP::A:ILE61 | 1 | - |
| DOCK_IFP::A:ILE8 | 1 | - |
| DOCK_IFP::A:ILE8 | 1 | - |
| DOCK_IFP::A:LEU194 | 1 | - |
| DOCK_IFP::A:LEU23 | 1 | - |
| DOCK_IFP::A:LEU23 | 1 | - |
| DOCK_IFP::A:LEU28 | 1 | - |
| DOCK_IFP::A:LEU73 | 1 | - |
| DOCK_IFP::A:LEU73 | 1 | - |
| DOCK_IFP::A:LEU94 | 1 | - |
| DOCK_IFP::A:LYS211 | 1 | - |
| DOCK_IFP::A:LYS211 | 1 | - |
| DOCK_IFP::A:LYS57 | 1 | - |
| DOCK_IFP::A:LYS89 | 1 | - |
| DOCK_IFP::A:LYS89 | 1 | - |
| DOCK_IFP::A:LYS95 | 1 | - |
| DOCK_IFP::A:MET53 | 1 | - |
| DOCK_IFP::A:MET70 | 1 | - |
| DOCK_IFP::A:MET70 | 1 | - |
| DOCK_IFP::A:NAP201 | 1 | - |
| DOCK_IFP::A:NAP201 | 1 | - |
| DOCK_IFP::A:NDP301 | 1 | - |
| DOCK_IFP::A:PHE135 | 1 | - |
| DOCK_IFP::A:PHE189 | 1 | - |
| DOCK_IFP::A:PHE190 | 1 | - |
| DOCK_IFP::A:PHE32 | 1 | - |
| DOCK_IFP::A:PHE32 | 1 | - |
| DOCK_IFP::A:PHE35 | 1 | - |
| DOCK_IFP::A:PHE35 | 1 | - |
| DOCK_IFP::A:PHE51 | 1 | - |
| DOCK_IFP::A:PHE56 | 1 | - |
| DOCK_IFP::A:PHE74 | 1 | - |
| DOCK_IFP::A:PHE83 | 1 | - |
| DOCK_IFP::A:PHE83 | 1 | - |
| DOCK_IFP::A:PHE91 | 1 | - |
| DOCK_IFP::A:PRO187 | 1 | - |
| DOCK_IFP::A:PRO212 | 1 | - |
| DOCK_IFP::A:PRO212 | 1 | - |
| DOCK_IFP::A:PRO213 | 1 | - |
| DOCK_IFP::A:PRO213 | 1 | - |
| DOCK_IFP::A:PRO223 | 1 | - |
| DOCK_IFP::A:PRO27 | 1 | - |
| DOCK_IFP::A:PRO27 | 1 | - |
| DOCK_IFP::A:PRO62 | 1 | - |
| DOCK_IFP::A:PRO62 | 1 | - |
| DOCK_IFP::A:PRO70 | 1 | - |
| DOCK_IFP::A:PRO88 | 1 | - |
| DOCK_IFP::A:SER44 | 1 | - |
| DOCK_IFP::A:SER60 | 1 | - |
| DOCK_IFP::A:SER60 | 1 | - |
| DOCK_IFP::A:SER86 | 1 | - |
| DOCK_IFP::A:THR137 | 1 | - |
| DOCK_IFP::A:THR57 | 1 | - |
| DOCK_IFP::A:THR57 | 1 | - |
| DOCK_IFP::A:THR71 | 1 | - |
| DOCK_IFP::A:TRP47 | 1 | - |
| DOCK_IFP::A:TRP81 | 1 | - |
| DOCK_IFP::A:TRP81 | 1 | - |
| DOCK_IFP::A:TYR122 | 1 | - |
| DOCK_IFP::A:TYR122 | 1 | - |
| DOCK_IFP::A:TYR210 | 1 | - |
| DOCK_IFP::A:TYR210 | 1 | - |
| DOCK_IFP::A:TYR34 | 1 | - |
| DOCK_IFP::A:VAL116 | 1 | - |
| DOCK_IFP::A:VAL116 | 1 | - |
| DOCK_IFP::A:VAL188 | 1 | - |
| DOCK_IFP::A:VAL221 | 1 | - |
| DOCK_IFP::A:VAL49 | 1 | - |
| DOCK_IFP::A:VAL87 | 1 | - |
| DOCK_IFP::A:VAL88 | 1 | - |
| DOCK_IFP::A:VAL88 | 1 | - |
| DOCK_IFP::A:VAL9 | 1 | - |
| DOCK_IFP::A:VAL9 | 1 | - |
| DOCK_IFP::B:ALA209 | 1 | - |
| DOCK_IFP::B:ALA209 | 1 | - |
| DOCK_IFP::B:ALA32 | 1 | - |
| DOCK_IFP::B:ALA77 | 1 | - |
| DOCK_IFP::B:ALA77 | 1 | - |
| DOCK_IFP::B:ALA90 | 1 | - |
| DOCK_IFP::B:ALA90 | 1 | - |
| DOCK_IFP::B:ARG48 | 1 | - |
| DOCK_IFP::B:ARG74 | 1 | - |
| DOCK_IFP::B:ARG74 | 1 | - |
| DOCK_IFP::B:ARG97 | 1 | - |
| DOCK_IFP::B:ASP52 | 1 | - |
| DOCK_IFP::B:GLU82 | 1 | - |
| DOCK_IFP::B:GLU82 | 1 | - |
| DOCK_IFP::B:GLY214 | 1 | - |
| DOCK_IFP::B:GLY215 | 1 | - |
| DOCK_IFP::B:GLY85 | 1 | - |
| DOCK_IFP::B:GLY85 | 1 | - |
| DOCK_IFP::B:ILE182 | 1 | - |
| DOCK_IFP::B:ILE45 | 1 | - |
| DOCK_IFP::B:LEU73 | 1 | - |
| DOCK_IFP::B:LEU73 | 1 | - |
| DOCK_IFP::B:LEU94 | 1 | - |
| DOCK_IFP::B:LYS211 | 1 | - |
| DOCK_IFP::B:LYS211 | 1 | - |
| DOCK_IFP::B:LYS57 | 1 | - |
| DOCK_IFP::B:LYS89 | 1 | - |
| DOCK_IFP::B:LYS89 | 1 | - |
| DOCK_IFP::B:MET53 | 1 | - |
| DOCK_IFP::B:MET70 | 1 | - |
| DOCK_IFP::B:MET70 | 1 | - |
| DOCK_IFP::B:PHE56 | 1 | - |
| DOCK_IFP::B:PHE83 | 1 | - |
| DOCK_IFP::B:PHE83 | 1 | - |
| DOCK_IFP::B:PHE91 | 1 | - |
| DOCK_IFP::B:PRO187 | 1 | - |
| DOCK_IFP::B:PRO212 | 1 | - |
| DOCK_IFP::B:PRO212 | 1 | - |
| DOCK_IFP::B:PRO213 | 1 | - |
| DOCK_IFP::B:PRO213 | 1 | - |
| DOCK_IFP::B:PRO50 | 1 | - |
| DOCK_IFP::B:SER76 | 1 | - |
| DOCK_IFP::B:SER76 | 1 | - |
| DOCK_IFP::B:TRP47 | 1 | - |
| DOCK_IFP::B:TRP81 | 1 | - |
| DOCK_IFP::B:TRP81 | 1 | - |
| DOCK_IFP::B:TYR210 | 1 | - |
| DOCK_IFP::B:TYR210 | 1 | - |
| DOCK_IFP::B:VAL31 | 1 | - |
| DOCK_IFP::B:VAL49 | 1 | - |
| DOCK_IFP::B:VAL88 | 1 | - |
| DOCK_IFP::B:VAL88 | 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 | 0.617229 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.617240 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.617270 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.617195 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.617181 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.617125 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.617196 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.617164 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.617205 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_PRE_RANK | 3.693505 | - |
| DOCK_PRE_RANK | 1.164847 | - |
| DOCK_PRE_RANK | 3.125889 | - |
| DOCK_PRE_RANK | 2.657764 | - |
| DOCK_PRE_RANK | 2.972271 | - |
| DOCK_PRE_RANK | 3.782951 | - |
| DOCK_PRE_RANK | 2.556971 | - |
| DOCK_PRE_RANK | 3.384451 | - |
| DOCK_PRE_RANK | 4.921552 | - |
| DOCK_PRIMARY_POSE_ID | 9630 | - |
| DOCK_PRIMARY_POSE_ID | 5497 | - |
| DOCK_PRIMARY_POSE_ID | 10237 | - |
| DOCK_PRIMARY_POSE_ID | 6914 | - |
| DOCK_PRIMARY_POSE_ID | 1520 | - |
| DOCK_PRIMARY_POSE_ID | 787 | - |
| 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_t15 | - |
| DOCK_REPORT_ID | selection_import_t15 | - |
| DOCK_REPORT_ID | selection_import_t09 | - |
| DOCK_REPORT_ID | selection_import_t16 | - |
| DOCK_REPORT_ID | selection_import_t02 | - |
| DOCK_REPORT_ID | selection_import_t11 | - |
| DOCK_REPORT_ID | selection_import_t16 | - |
| DOCK_REPORT_ID | selection_import_t03 | - |
| DOCK_REPORT_ID | selection_import_t02 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA209;A:ALA77;A:ALA90;A:ARG74;A:GLU82;A:GLY214;A:GLY215;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:TRP81;A:TYR210;A:VAL88 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG48;A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:TRP47;A:VAL49;A:VAL87 | - |
| DOCK_RESIDUE_CONTACTS | B:ALA209;B:ALA77;B:ALA90;B:ARG74;B:GLU82;B:GLY214;B:GLY215;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:SER76;B:TRP81;B:TYR210;B:VAL88 | - |
| DOCK_RESIDUE_CONTACTS | A:NDP301;B:ALA32;B:ARG48;B:ARG97;B:ASP52;B:ILE182;B:ILE45;B:LEU94;B:LYS57;B:MET53;B:PHE56;B:PHE91;B:PRO50;B:TRP47;B:VAL31;B:VAL49 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA10;A:ARG29;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA209;A:ALA77;A:ALA90;A:ARG74;A:GLU82;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO187;A:PRO212;A:PRO213;A:TRP81;A:TYR210;A:VAL88 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE135;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA40;A:ARG52;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:PRO70;A:THR71;A:VAL188;A:VAL221 | - |
| DOCK_RESIDUE_CONTACTS | B:ALA209;B:ALA77;B:ALA90;B:ARG74;B:GLU82;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO187;B:PRO212;B:PRO213;B:SER76;B:TRP81;B:TYR210;B:VAL88 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)N1CCN(Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)N1CCN(Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)N1CCN(Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)N1CCN(Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)N1CCN(Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)N1CCN(Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)N1CCN(Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)N1CCN(Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)N1CCN(Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 | - |
| DOCK_SCORE | -27.523400 | - |
| DOCK_SCORE | -22.478600 | - |
| DOCK_SCORE | -23.860700 | - |
| DOCK_SCORE | -25.084500 | - |
| DOCK_SCORE | -31.238000 | - |
| DOCK_SCORE | -24.061300 | - |
| DOCK_SCORE | -23.591000 | - |
| DOCK_SCORE | -29.507100 | - |
| DOCK_SCORE | -25.948700 | - |
| DOCK_SCORE_INTER | -24.197200 | - |
| DOCK_SCORE_INTER | -25.059500 | - |
| DOCK_SCORE_INTER | -23.681100 | - |
| DOCK_SCORE_INTER | -30.339000 | - |
| DOCK_SCORE_INTER | -24.729200 | - |
| DOCK_SCORE_INTER | -24.600100 | - |
| DOCK_SCORE_INTER | -29.785000 | - |
| DOCK_SCORE_INTER | -26.345800 | - |
| DOCK_SCORE_INTER | -30.214000 | - |
| DOCK_SCORE_INTER_KCAL | -5.906471 | - |
| DOCK_SCORE_INTER_KCAL | -7.216493 | - |
| DOCK_SCORE_INTER_KCAL | -5.985361 | - |
| DOCK_SCORE_INTER_KCAL | -7.114028 | - |
| DOCK_SCORE_INTER_KCAL | -5.779404 | - |
| DOCK_SCORE_INTER_KCAL | -5.875635 | - |
| DOCK_SCORE_INTER_KCAL | -6.292589 | - |
| DOCK_SCORE_INTER_KCAL | -5.656136 | - |
| DOCK_SCORE_INTER_KCAL | -7.246349 | - |
| DOCK_SCORE_INTER_NORM | -0.696503 | - |
| DOCK_SCORE_INTER_NORM | -0.774875 | - |
| DOCK_SCORE_INTER_NORM | -0.727330 | - |
| DOCK_SCORE_INTER_NORM | -0.876029 | - |
| DOCK_SCORE_INTER_NORM | -0.711682 | - |
| DOCK_SCORE_INTER_NORM | -0.737044 | - |
| DOCK_SCORE_INTER_NORM | -0.892323 | - |
| DOCK_SCORE_INTER_NORM | -0.888646 | - |
| DOCK_SCORE_INTER_NORM | -0.723532 | - |
| DOCK_SCORE_INTRA | 0.336493 | - |
| DOCK_SCORE_INTRA | -1.219530 | - |
| DOCK_SCORE_INTRA | 0.090095 | - |
| DOCK_SCORE_INTRA | 0.998257 | - |
| DOCK_SCORE_INTRA | 2.121490 | - |
| DOCK_SCORE_INTRA | 1.261220 | - |
| DOCK_SCORE_INTRA | 0.277891 | - |
| DOCK_SCORE_INTRA | 2.690550 | - |
| DOCK_SCORE_INTRA | -0.898997 | - |
| DOCK_SCORE_INTRA_KCAL | 0.301237 | - |
| DOCK_SCORE_INTRA_KCAL | 0.642627 | - |
| DOCK_SCORE_INTRA_KCAL | 0.080370 | - |
| DOCK_SCORE_INTRA_KCAL | 0.066373 | - |
| DOCK_SCORE_INTRA_KCAL | 0.021519 | - |
| DOCK_SCORE_INTRA_KCAL | -0.214722 | - |
| DOCK_SCORE_INTRA_KCAL | -0.291280 | - |
| DOCK_SCORE_INTRA_KCAL | 0.506709 | - |
| DOCK_SCORE_INTRA_KCAL | 0.238430 | - |
| DOCK_SCORE_INTRA_NORM | 0.037095 | - |
| DOCK_SCORE_INTRA_NORM | 0.029361 | - |
| DOCK_SCORE_INTRA_NORM | 0.008173 | - |
| DOCK_SCORE_INTRA_NORM | 0.009897 | - |
| DOCK_SCORE_INTRA_NORM | -0.026441 | - |
| DOCK_SCORE_INTRA_NORM | 0.079134 | - |
| DOCK_SCORE_INTRA_NORM | 0.002650 | - |
| DOCK_SCORE_INTRA_NORM | 0.062397 | - |
| DOCK_SCORE_INTRA_NORM | -0.035868 | - |
| DOCK_SCORE_KCAL | -7.047653 | - |
| DOCK_SCORE_KCAL | -5.746945 | - |
| DOCK_SCORE_KCAL | -5.368924 | - |
| DOCK_SCORE_KCAL | -5.634616 | - |
| DOCK_SCORE_KCAL | -7.461071 | - |
| DOCK_SCORE_KCAL | -5.991332 | - |
| DOCK_SCORE_KCAL | -6.573854 | - |
| DOCK_SCORE_KCAL | -5.699033 | - |
| DOCK_SCORE_KCAL | -6.197743 | - |
| DOCK_SCORE_NORM | -0.809512 | - |
| DOCK_SCORE_NORM | -0.737781 | - |
| DOCK_SCORE_NORM | -0.918764 | - |
| DOCK_SCORE_NORM | -0.867856 | - |
| DOCK_SCORE_NORM | -0.707684 | - |
| DOCK_SCORE_NORM | -0.693853 | - |
| DOCK_SCORE_NORM | -0.763198 | - |
| DOCK_SCORE_NORM | -0.701786 | - |
| DOCK_SCORE_NORM | -0.661135 | - |
| 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 | T15_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T15_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T11_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T16_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T09_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T03_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T16_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_FORMULA | C26H26N4O3S | - |
| DOCK_SOURCE_FORMULA | C26H26N4O3S | - |
| DOCK_SOURCE_FORMULA | C26H26N4O3S | - |
| DOCK_SOURCE_FORMULA | C26H26N4O3S | - |
| DOCK_SOURCE_FORMULA | C26H26N4O3S | - |
| DOCK_SOURCE_FORMULA | C26H26N4O3S | - |
| DOCK_SOURCE_FORMULA | C26H26N4O3S | - |
| DOCK_SOURCE_FORMULA | C26H26N4O3S | - |
| DOCK_SOURCE_FORMULA | C26H26N4O3S | - |
| DOCK_SOURCE_HBA | 5.000000 | - |
| DOCK_SOURCE_HBA | 5.000000 | - |
| DOCK_SOURCE_HBA | 5.000000 | - |
| DOCK_SOURCE_HBA | 5.000000 | - |
| DOCK_SOURCE_HBA | 5.000000 | - |
| DOCK_SOURCE_HBA | 5.000000 | - |
| DOCK_SOURCE_HBA | 5.000000 | - |
| DOCK_SOURCE_HBA | 5.000000 | - |
| DOCK_SOURCE_HBA | 5.000000 | - |
| DOCK_SOURCE_HBD | 1.000000 | - |
| DOCK_SOURCE_HBD | 1.000000 | - |
| DOCK_SOURCE_HBD | 1.000000 | - |
| DOCK_SOURCE_HBD | 1.000000 | - |
| DOCK_SOURCE_HBD | 1.000000 | - |
| DOCK_SOURCE_HBD | 1.000000 | - |
| DOCK_SOURCE_HBD | 1.000000 | - |
| DOCK_SOURCE_HBD | 1.000000 | - |
| DOCK_SOURCE_HBD | 1.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 34.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 34.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 34.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 34.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 34.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 34.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 34.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 34.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 34.000000 | - |
| DOCK_SOURCE_LOGP | 3.625500 | - |
| DOCK_SOURCE_LOGP | 3.625500 | - |
| DOCK_SOURCE_LOGP | 3.625500 | - |
| DOCK_SOURCE_LOGP | 3.625500 | - |
| DOCK_SOURCE_LOGP | 3.625500 | - |
| DOCK_SOURCE_LOGP | 3.625500 | - |
| DOCK_SOURCE_LOGP | 3.625500 | - |
| DOCK_SOURCE_LOGP | 3.625500 | - |
| DOCK_SOURCE_LOGP | 3.625500 | - |
| DOCK_SOURCE_MW | 474.586000 | - |
| DOCK_SOURCE_MW | 474.586000 | - |
| DOCK_SOURCE_MW | 474.586000 | - |
| DOCK_SOURCE_MW | 474.586000 | - |
| DOCK_SOURCE_MW | 474.586000 | - |
| DOCK_SOURCE_MW | 474.586000 | - |
| DOCK_SOURCE_MW | 474.586000 | - |
| DOCK_SOURCE_MW | 474.586000 | - |
| DOCK_SOURCE_MW | 474.586000 | - |
| DOCK_SOURCE_NAME | KB_HAT_25 | - |
| DOCK_SOURCE_NAME | KB_chagas_132 | - |
| DOCK_SOURCE_NAME | KB_HAT_25 | - |
| DOCK_SOURCE_NAME | KB_chagas_132 | - |
| DOCK_SOURCE_NAME | KB_HAT_25 | - |
| DOCK_SOURCE_NAME | KB_HAT_25 | - |
| DOCK_SOURCE_NAME | KB_chagas_132 | - |
| DOCK_SOURCE_NAME | KB_chagas_132 | - |
| DOCK_SOURCE_NAME | KB_chagas_132 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_TPSA | 93.510000 | - |
| DOCK_SOURCE_TPSA | 93.510000 | - |
| DOCK_SOURCE_TPSA | 93.510000 | - |
| DOCK_SOURCE_TPSA | 93.510000 | - |
| DOCK_SOURCE_TPSA | 93.510000 | - |
| DOCK_SOURCE_TPSA | 93.510000 | - |
| DOCK_SOURCE_TPSA | 93.510000 | - |
| DOCK_SOURCE_TPSA | 93.510000 | - |
| DOCK_SOURCE_TPSA | 93.510000 | - |
| DOCK_STRAIN_DELTA | 23.649146 | - |
| DOCK_STRAIN_DELTA | 14.879613 | - |
| DOCK_STRAIN_DELTA | 21.977889 | - |
| DOCK_STRAIN_DELTA | 15.282389 | - |
| DOCK_STRAIN_DELTA | 15.315703 | - |
| DOCK_STRAIN_DELTA | 18.137130 | - |
| DOCK_STRAIN_DELTA | 18.874969 | - |
| DOCK_STRAIN_DELTA | 13.672114 | - |
| DOCK_STRAIN_DELTA | 22.001789 | - |
| 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 | T16 | - |
| DOCK_TARGET | T09 | - |
| DOCK_TARGET | T02 | - |
| DOCK_TARGET | T15 | - |
| DOCK_TARGET | T02 | - |
| DOCK_TARGET | T15 | - |
| DOCK_TARGET | T03 | - |
| DOCK_TARGET | T16 | - |
| DOCK_TARGET | T11 | - |
| EXACT_MASS | 474.172561692 | Da |
| FORMULA | C26H26N4O3S | - |
| HBA | 5 | - |
| HBD | 1 | - |
| LOGP | 3.6255000000000033 | - |
| MOL_WEIGHT | 474.58600000000024 | g/mol |
| QED_SCORE | 0.5889564927308983 | - |
| ROTATABLE_BONDS | 6 | - |
| TPSA | 93.50999999999999 | 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 | |
|---|---|---|---|---|---|---|---|---|---|
| T15 | T15 | selection_import_t15 | 2 native pose available |
1.1841529654796734 | -23.591 | 10 | 0.77 | - | Best pose |
| T02 | T02 | selection_import_t02 | 2 native pose available |
2.576240317442257 | -25.0845 | 16 | 0.76 | - | Best pose |
| T16 | T16 | selection_import_t16 | 2 native pose available |
2.6803510726405357 | -23.8607 | 10 | 0.83 | - | Best pose |
| T11 | T11 | selection_import_t11 | 1 native pose available |
3.1434613533924827 | -24.0613 | 13 | 0.72 | - | Best pose |
| T09 | T09 | selection_import_t09 | 1 native pose available |
3.810645461348144 | -27.5234 | 11 | 0.52 | - | Best pose |
| T03 | T03 | selection_import_t03 | 1 native pose available |
4.940385607351782 | -29.5071 | 10 | 0.50 | - | Best pose |
T15 — T15 2 poses · report selection_import_t15
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 95 | 1.1841529654796734 | -0.696503 | -23.591 | 1 | 18 | 10 | 0.77 | - | - | - | - | no | geometry warning; 14 clashes; 2 protein contact clashes | Open pose |
| 144 | 2.9957812529215895 | -0.72733 | -25.9487 | 4 | 19 | 12 | 0.92 | - | - | - | - | no | geometry warning; 14 clashes; 1 protein clash | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 170 | 2.576240317442257 | -0.774875 | -25.0845 | 3 | 19 | 16 | 0.76 | 0.20 | 0.20 | 0.20 | - | no | geometry warning; 15 clashes; 1 protein clash | Open pose |
| 109 | 3.414601892745689 | -0.892323 | -31.238 | 4 | 20 | 17 | 0.81 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 16 clashes; 2 protein clashes; moderate strain Δ 23.6 | Open pose |
T16 — T16 2 poses · report selection_import_t16
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 131 | 2.6803510726405357 | -0.711682 | -23.8607 | 3 | 17 | 10 | 0.83 | - | - | - | - | no | geometry warning; 15 clashes; 1 protein clash | Open pose |
| 72 | 3.7212335604547015 | -0.723532 | -22.4786 | 4 | 18 | 10 | 0.83 | - | - | - | - | no | geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 22.0 | Open pose |
T11 — T11 1 poses · report selection_import_t11
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 140 | 3.1434613533924827 | -0.737044 | -24.0613 | 2 | 18 | 13 | 0.72 | 0.20 | 0.20 | 0.50 | - | no | geometry warning; 14 clashes; 1 protein clash | 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.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 79 | 3.810645461348144 | -0.888646 | -27.5234 | 3 | 16 | 11 | 0.52 | 0.14 | 0.17 | 0.17 | - | no | geometry warning; 16 clashes; 2 protein clashes; moderate strain Δ 22.0 | Open pose |
T03 — T03 1 poses · report selection_import_t03
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 165 | 4.940385607351782 | -0.876029 | -29.5071 | 4 | 15 | 10 | 0.50 | 0.29 | 0.20 | 0.20 | - | no | geometry warning; 14 clashes; 3 protein clashes | Open pose |
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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.
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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