SMILES: Nc1cccc(S(=O)(=O)Nc2c(N)[nH]c(SCCc3ccccc3)nc2=O)c1
Formula: C18H19N5O3S2 | MW: 417.5160000000002
LogP: 2.0698999999999996 | TPSA: 143.96
HBA/HBD: 7/4 | RotB: 7
InChIKey: GRUWYXWGNNZPBV-UHFFFAOYSA-N
Recognized patterns
Click a named motif to highlight it in the 2D depiction or launch reverse search.
Bio motif
Functional group
Ring system
3D loads on demand to keep the page fast.
Properties
| Name | Value | Unit |
|---|---|---|
| DOCK_BASE_INTER_RANK | -0.968056 | - |
| DOCK_BASE_INTER_RANK | -1.001610 | - |
| DOCK_BASE_INTER_RANK | -0.746611 | - |
| DOCK_BASE_INTER_RANK | -1.024800 | - |
| DOCK_BASE_INTER_RANK | -0.835605 | - |
| DOCK_BASE_INTER_RANK | -0.893975 | - |
| DOCK_BASE_INTER_RANK | -0.950574 | - |
| DOCK_BASE_INTER_RANK | -0.839408 | - |
| DOCK_BASE_INTER_RANK | -0.730803 | - |
| DOCK_BASE_INTER_RANK | -0.813520 | - |
| DOCK_BASE_INTER_RANK | -0.830412 | - |
| 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_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_CLASH_COUNT | 10.000000 | - |
| DOCK_CLASH_COUNT | 10.000000 | - |
| DOCK_CLASH_COUNT | 11.000000 | - |
| DOCK_CLASH_COUNT | 10.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CLASH_COUNT | 11.000000 | - |
| DOCK_CLASH_COUNT | 10.000000 | - |
| DOCK_CLASH_COUNT | 10.000000 | - |
| DOCK_CLASH_COUNT | 12.000000 | - |
| DOCK_CLASH_COUNT | 9.000000 | - |
| DOCK_CLASH_COUNT | 11.000000 | - |
| DOCK_CONTACT_COUNT | 16.000000 | - |
| DOCK_CONTACT_COUNT | 18.000000 | - |
| DOCK_CONTACT_COUNT | 11.000000 | - |
| DOCK_CONTACT_COUNT | 14.000000 | - |
| DOCK_CONTACT_COUNT | 16.000000 | - |
| DOCK_CONTACT_COUNT | 18.000000 | - |
| DOCK_CONTACT_COUNT | 15.000000 | - |
| DOCK_CONTACT_COUNT | 14.000000 | - |
| DOCK_CONTACT_COUNT | 14.000000 | - |
| DOCK_CONTACT_COUNT | 9.000000 | - |
| DOCK_CONTACT_COUNT | 15.000000 | - |
| DOCK_EXPERIMENT | T02 | - |
| DOCK_EXPERIMENT | T03 | - |
| DOCK_EXPERIMENT | T04 | - |
| DOCK_EXPERIMENT | T08 | - |
| DOCK_EXPERIMENT | T10 | - |
| DOCK_EXPERIMENT | T11 | - |
| DOCK_EXPERIMENT | T12 | - |
| DOCK_EXPERIMENT | T14 | - |
| DOCK_EXPERIMENT | T18 | - |
| DOCK_EXPERIMENT | T20 | - |
| DOCK_EXPERIMENT | T21 | - |
| DOCK_EXPERIMENT_ID | 1 | - |
| DOCK_EXPERIMENT_ID | 2 | - |
| DOCK_EXPERIMENT_ID | 3 | - |
| DOCK_EXPERIMENT_ID | 6 | - |
| DOCK_EXPERIMENT_ID | 8 | - |
| DOCK_EXPERIMENT_ID | 9 | - |
| DOCK_EXPERIMENT_ID | 10 | - |
| DOCK_EXPERIMENT_ID | 12 | - |
| DOCK_EXPERIMENT_ID | 16 | - |
| DOCK_EXPERIMENT_ID | 18 | - |
| DOCK_EXPERIMENT_ID | 19 | - |
| DOCK_FINAL_RANK | 4.703948 | - |
| DOCK_FINAL_RANK | 4.446059 | - |
| DOCK_FINAL_RANK | 4.310114 | - |
| DOCK_FINAL_RANK | 4.579836 | - |
| DOCK_FINAL_RANK | 5.989144 | - |
| DOCK_FINAL_RANK | 4.107223 | - |
| DOCK_FINAL_RANK | 5.179309 | - |
| DOCK_FINAL_RANK | 6.422864 | - |
| DOCK_FINAL_RANK | 5.130357 | - |
| DOCK_FINAL_RANK | 4.573224 | - |
| DOCK_FINAL_RANK | 4.530360 | - |
| 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_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_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_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_IFP::A:ALA10 | 1 | - |
| DOCK_IFP::A:ALA15 | 1 | - |
| DOCK_IFP::A:ALA212 | 1 | - |
| DOCK_IFP::A:ALA244 | 1 | - |
| DOCK_IFP::A:ALA32 | 1 | - |
| DOCK_IFP::A:ALA40 | 1 | - |
| DOCK_IFP::A:ARG116 | 1 | - |
| DOCK_IFP::A:ARG137 | 1 | - |
| DOCK_IFP::A:ARG14 | 1 | - |
| DOCK_IFP::A:ARG140 | 1 | - |
| DOCK_IFP::A:ARG140 | 1 | - |
| DOCK_IFP::A:ARG140 | 1 | - |
| DOCK_IFP::A:ARG141 | 1 | - |
| DOCK_IFP::A:ARG144 | 1 | - |
| DOCK_IFP::A:ARG144 | 1 | - |
| DOCK_IFP::A:ARG17 | 1 | - |
| DOCK_IFP::A:ARG242 | 1 | - |
| DOCK_IFP::A:ARG29 | 1 | - |
| DOCK_IFP::A:ARG337 | 1 | - |
| DOCK_IFP::A:ARG92 | 1 | - |
| DOCK_IFP::A:ARG97 | 1 | - |
| DOCK_IFP::A:ASN106 | 1 | - |
| DOCK_IFP::A:ASN106 | 1 | - |
| DOCK_IFP::A:ASN125 | 1 | - |
| DOCK_IFP::A:ASN402 | 1 | - |
| DOCK_IFP::A:ASN65 | 1 | - |
| DOCK_IFP::A:ASP13 | 1 | - |
| DOCK_IFP::A:ASP161 | 1 | - |
| DOCK_IFP::A:ASP243 | 1 | - |
| DOCK_IFP::A:ASP385 | 1 | - |
| DOCK_IFP::A:ASP52 | 1 | - |
| DOCK_IFP::A:CYS168 | 1 | - |
| DOCK_IFP::A:CYS52 | 1 | - |
| DOCK_IFP::A:CYS72 | 1 | - |
| DOCK_IFP::A:GLN124 | 1 | - |
| DOCK_IFP::A:GLU138 | 1 | - |
| DOCK_IFP::A:GLU18 | 1 | - |
| DOCK_IFP::A:GLU192 | 1 | - |
| DOCK_IFP::A:GLU31 | 1 | - |
| DOCK_IFP::A:GLU384 | 1 | - |
| DOCK_IFP::A:GLU467 | 1 | - |
| DOCK_IFP::A:GLY191 | 1 | - |
| DOCK_IFP::A:GLY49 | 1 | - |
| DOCK_IFP::A:GLY50 | 1 | - |
| DOCK_IFP::A:GLY73 | 1 | - |
| DOCK_IFP::A:GLY77 | 1 | - |
| DOCK_IFP::A:HIS102 | 1 | - |
| DOCK_IFP::A:HIS105 | 1 | - |
| DOCK_IFP::A:HIS105 | 1 | - |
| DOCK_IFP::A:HIS138 | 1 | - |
| DOCK_IFP::A:HIS14 | 1 | - |
| DOCK_IFP::A:HIS141 | 1 | - |
| DOCK_IFP::A:HIS141 | 1 | - |
| DOCK_IFP::A:HIS144 | 1 | - |
| DOCK_IFP::A:HIS222 | 1 | - |
| DOCK_IFP::A:HIS241 | 1 | - |
| DOCK_IFP::A:ILE106 | 1 | - |
| DOCK_IFP::A:ILE126 | 1 | - |
| DOCK_IFP::A:ILE339 | 1 | - |
| DOCK_IFP::A:ILE45 | 1 | - |
| DOCK_IFP::A:ILE8 | 1 | - |
| DOCK_IFP::A:LEU101 | 1 | - |
| DOCK_IFP::A:LEU17 | 1 | - |
| DOCK_IFP::A:LEU188 | 1 | - |
| DOCK_IFP::A:LEU194 | 1 | - |
| DOCK_IFP::A:LEU208 | 1 | - |
| DOCK_IFP::A:LEU209 | 1 | - |
| DOCK_IFP::A:LEU226 | 1 | - |
| DOCK_IFP::A:LEU229 | 1 | - |
| DOCK_IFP::A:LEU23 | 1 | - |
| DOCK_IFP::A:LEU28 | 1 | - |
| DOCK_IFP::A:LEU339 | 1 | - |
| DOCK_IFP::A:LEU382 | 1 | - |
| DOCK_IFP::A:LEU94 | 1 | - |
| DOCK_IFP::A:LYS247 | 1 | - |
| DOCK_IFP::A:LYS57 | 1 | - |
| DOCK_IFP::A:LYS95 | 1 | - |
| DOCK_IFP::A:MET101 | 1 | - |
| DOCK_IFP::A:MET113 | 1 | - |
| DOCK_IFP::A:MET213 | 1 | - |
| DOCK_IFP::A:MET233 | 1 | - |
| DOCK_IFP::A:MET393 | 1 | - |
| DOCK_IFP::A:MET471 | 1 | - |
| DOCK_IFP::A:MET53 | 1 | - |
| DOCK_IFP::A:MET98 | 1 | - |
| DOCK_IFP::A:NAP201 | 1 | - |
| DOCK_IFP::A:NAP301 | 1 | - |
| DOCK_IFP::A:NDP301 | 1 | - |
| DOCK_IFP::A:NDP302 | 1 | - |
| DOCK_IFP::A:PHE113 | 1 | - |
| DOCK_IFP::A:PHE189 | 1 | - |
| DOCK_IFP::A:PHE190 | 1 | - |
| DOCK_IFP::A:PHE32 | 1 | - |
| DOCK_IFP::A:PHE35 | 1 | - |
| DOCK_IFP::A:PHE383 | 1 | - |
| DOCK_IFP::A:PHE396 | 1 | - |
| DOCK_IFP::A:PHE51 | 1 | - |
| DOCK_IFP::A:PHE56 | 1 | - |
| DOCK_IFP::A:PHE74 | 1 | - |
| DOCK_IFP::A:PHE91 | 1 | - |
| DOCK_IFP::A:PHE97 | 1 | - |
| DOCK_IFP::A:PRO210 | 1 | - |
| DOCK_IFP::A:PRO245 | 1 | - |
| DOCK_IFP::A:PRO27 | 1 | - |
| DOCK_IFP::A:PRO338 | 1 | - |
| DOCK_IFP::A:PRO62 | 1 | - |
| DOCK_IFP::A:PRO88 | 1 | - |
| DOCK_IFP::A:PRO93 | 1 | - |
| DOCK_IFP::A:SER109 | 1 | - |
| DOCK_IFP::A:SER14 | 1 | - |
| DOCK_IFP::A:SER218 | 1 | - |
| DOCK_IFP::A:SER394 | 1 | - |
| DOCK_IFP::A:SER395 | 1 | - |
| DOCK_IFP::A:SER46 | 1 | - |
| DOCK_IFP::A:SER470 | 1 | - |
| DOCK_IFP::A:SER95 | 1 | - |
| DOCK_IFP::A:THR241 | 1 | - |
| DOCK_IFP::A:THR335 | 1 | - |
| DOCK_IFP::A:THR397 | 1 | - |
| DOCK_IFP::A:THR71 | 1 | - |
| DOCK_IFP::A:THR74 | 1 | - |
| DOCK_IFP::A:TRP21 | 1 | - |
| DOCK_IFP::A:TRP221 | 1 | - |
| DOCK_IFP::A:TRP25 | 1 | - |
| DOCK_IFP::A:TYR110 | 1 | - |
| DOCK_IFP::A:TYR122 | 1 | - |
| DOCK_IFP::A:TYR162 | 1 | - |
| DOCK_IFP::A:TYR174 | 1 | - |
| DOCK_IFP::A:TYR194 | 1 | - |
| DOCK_IFP::A:TYR49 | 1 | - |
| DOCK_IFP::A:TYR94 | 1 | - |
| DOCK_IFP::A:VAL116 | 1 | - |
| DOCK_IFP::A:VAL187 | 1 | - |
| DOCK_IFP::A:VAL188 | 1 | - |
| DOCK_IFP::A:VAL211 | 1 | - |
| DOCK_IFP::A:VAL221 | 1 | - |
| DOCK_IFP::A:VAL237 | 1 | - |
| DOCK_IFP::A:VAL30 | 1 | - |
| DOCK_IFP::A:VAL31 | 1 | - |
| DOCK_IFP::A:VAL336 | 1 | - |
| DOCK_IFP::A:VAL53 | 1 | - |
| DOCK_IFP::A:VAL87 | 1 | - |
| DOCK_IFP::A:VAL9 | 1 | - |
| DOCK_IFP::B:ARG113 | 1 | - |
| DOCK_IFP::B:ARG46 | 1 | - |
| DOCK_IFP::B:ASP10 | 1 | - |
| DOCK_IFP::B:ASP13 | 1 | - |
| DOCK_IFP::B:CYS69 | 1 | - |
| DOCK_IFP::B:CYS72 | 1 | - |
| DOCK_IFP::B:GLY70 | 1 | - |
| DOCK_IFP::B:GLY73 | 1 | - |
| DOCK_IFP::B:HIS11 | 1 | - |
| DOCK_IFP::B:HIS14 | 1 | - |
| DOCK_IFP::B:ILE15 | 1 | - |
| DOCK_IFP::B:PRO12 | 1 | - |
| DOCK_IFP::B:SER43 | 1 | - |
| DOCK_IFP::B:SER71 | 1 | - |
| DOCK_IFP::B:SER74 | 1 | - |
| DOCK_IFP::B:TYR49 | 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_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_MAX_CLASH_OVERLAP | 0.647546 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.661095 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.650253 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.660786 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.660754 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.652774 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.671219 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.661076 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.647532 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.652840 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.650226 | - |
| DOCK_POSE_COUNT | 5 | - |
| DOCK_POSE_COUNT | 6 | - |
| DOCK_POSE_COUNT | 6 | - |
| DOCK_POSE_COUNT | 3 | - |
| DOCK_POSE_COUNT | 4 | - |
| DOCK_POSE_COUNT | 6 | - |
| DOCK_POSE_COUNT | 7 | - |
| DOCK_POSE_COUNT | 5 | - |
| DOCK_POSE_COUNT | 5 | - |
| DOCK_POSE_COUNT | 5 | - |
| DOCK_POSE_COUNT | 4 | - |
| DOCK_PRE_RANK | 4.058103 | - |
| DOCK_PRE_RANK | 3.175298 | - |
| DOCK_PRE_RANK | 2.872461 | - |
| DOCK_PRE_RANK | 4.056307 | - |
| DOCK_PRE_RANK | 4.630883 | - |
| DOCK_PRE_RANK | 2.874242 | - |
| DOCK_PRE_RANK | 4.023296 | - |
| DOCK_PRE_RANK | 5.081084 | - |
| DOCK_PRE_RANK | 4.114879 | - |
| DOCK_PRE_RANK | 3.823827 | - |
| DOCK_PRE_RANK | 3.029835 | - |
| DOCK_PRIMARY_POSE_ID | 2223 | - |
| DOCK_PRIMARY_POSE_ID | 5632 | - |
| DOCK_PRIMARY_POSE_ID | 7367 | - |
| DOCK_PRIMARY_POSE_ID | 13820 | - |
| DOCK_PRIMARY_POSE_ID | 18919 | - |
| DOCK_PRIMARY_POSE_ID | 21699 | - |
| DOCK_PRIMARY_POSE_ID | 24034 | - |
| DOCK_PRIMARY_POSE_ID | 29321 | - |
| DOCK_PRIMARY_POSE_ID | 43614 | - |
| DOCK_PRIMARY_POSE_ID | 48657 | - |
| DOCK_PRIMARY_POSE_ID | 51313 | - |
| 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_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_REPORT_ID | dockmulti_91311c650f2e_T02 | - |
| DOCK_REPORT_ID | dockmulti_91311c650f2e_T03 | - |
| DOCK_REPORT_ID | dockmulti_91311c650f2e_T04 | - |
| DOCK_REPORT_ID | dockmulti_91311c650f2e_T08 | - |
| DOCK_REPORT_ID | dockmulti_91311c650f2e_T10 | - |
| DOCK_REPORT_ID | dockmulti_91311c650f2e_T11 | - |
| DOCK_REPORT_ID | dockmulti_91311c650f2e_T12 | - |
| DOCK_REPORT_ID | dockmulti_91311c650f2e_T14 | - |
| DOCK_REPORT_ID | dockmulti_91311c650f2e_T18 | - |
| DOCK_REPORT_ID | dockmulti_91311c650f2e_T20 | - |
| DOCK_REPORT_ID | dockmulti_91311c650f2e_T21 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:TRP25;A:TYR122;A:VAL116;A:VAL9 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA32;A:ARG92;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:TYR162;A:VAL30;A:VAL31;A:VAL87 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR194;A:VAL237;D:ARG287 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA212;A:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL211 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:LEU101;A:SER46;A:THR74;A:TYR49 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:SER218;A:THR71;A:VAL187;A:VAL188;A:VAL221 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG140;A:ARG144;A:ASN106;A:GLU138;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:HIS14;B:ILE15;B:SER74;B:TYR49 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA244;A:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:LEU382;A:LYS247;A:PHE383;A:PRO245;A:PRO338;A:THR241;A:VAL336 | - |
| DOCK_RESIDUE_CONTACTS | A:CYS52;A:GLU18;A:GLY49;A:GLY50;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53 | - |
| DOCK_RESIDUE_CONTACTS | A:ASN402;A:GLU467;A:MET393;A:MET471;A:PHE396;A:SER394;A:SER395;A:SER470;A:THR397 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG137;A:ARG140;A:ARG141;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:HIS11;B:PRO12;B:SER43;B:SER71 | - |
| DOCK_SCAFFOLD | O=c1nc(SCCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1 | - |
| DOCK_SCAFFOLD | N=c1[nH]c(SCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1 | - |
| DOCK_SCAFFOLD | O=c1[nH]c(SCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1 | - |
| DOCK_SCAFFOLD | O=c1nc(SCCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1 | - |
| DOCK_SCAFFOLD | O=c1nc(SCCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1 | - |
| DOCK_SCAFFOLD | O=c1[nH]c(SCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1 | - |
| DOCK_SCAFFOLD | O=S(=O)(Nc1cnc(SCCc2ccccc2)nc1)c1ccccc1 | - |
| DOCK_SCAFFOLD | N=c1[nH]c(SCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1 | - |
| DOCK_SCAFFOLD | O=c1nc(SCCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1 | - |
| DOCK_SCAFFOLD | O=c1[nH]c(SCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1 | - |
| DOCK_SCAFFOLD | O=c1[nH]c(SCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1 | - |
| DOCK_SCORE | -25.063600 | - |
| DOCK_SCORE | -26.926500 | - |
| DOCK_SCORE | -21.113600 | - |
| DOCK_SCORE | -29.634500 | - |
| DOCK_SCORE | -25.348000 | - |
| DOCK_SCORE | -26.363600 | - |
| DOCK_SCORE | -21.477000 | - |
| DOCK_SCORE | -22.506000 | - |
| DOCK_SCORE | -18.717300 | - |
| DOCK_SCORE | -21.429800 | - |
| DOCK_SCORE | -24.382300 | - |
| DOCK_SCORE_INTER | -27.105600 | - |
| DOCK_SCORE_INTER | -28.044900 | - |
| DOCK_SCORE_INTER | -20.905100 | - |
| DOCK_SCORE_INTER | -28.694300 | - |
| DOCK_SCORE_INTER | -23.396900 | - |
| DOCK_SCORE_INTER | -25.031300 | - |
| DOCK_SCORE_INTER | -26.616100 | - |
| DOCK_SCORE_INTER | -23.503400 | - |
| DOCK_SCORE_INTER | -20.462500 | - |
| DOCK_SCORE_INTER | -22.778600 | - |
| DOCK_SCORE_INTER | -23.251500 | - |
| DOCK_SCORE_INTER_KCAL | -6.474064 | - |
| DOCK_SCORE_INTER_KCAL | -6.698412 | - |
| DOCK_SCORE_INTER_KCAL | -4.993100 | - |
| DOCK_SCORE_INTER_KCAL | -6.853519 | - |
| DOCK_SCORE_INTER_KCAL | -5.588256 | - |
| DOCK_SCORE_INTER_KCAL | -5.978626 | - |
| DOCK_SCORE_INTER_KCAL | -6.357149 | - |
| DOCK_SCORE_INTER_KCAL | -5.613693 | - |
| DOCK_SCORE_INTER_KCAL | -4.887386 | - |
| DOCK_SCORE_INTER_KCAL | -5.440577 | - |
| DOCK_SCORE_INTER_KCAL | -5.553528 | - |
| DOCK_SCORE_INTER_NORM | -0.968056 | - |
| DOCK_SCORE_INTER_NORM | -1.001610 | - |
| DOCK_SCORE_INTER_NORM | -0.746611 | - |
| DOCK_SCORE_INTER_NORM | -1.024800 | - |
| DOCK_SCORE_INTER_NORM | -0.835605 | - |
| DOCK_SCORE_INTER_NORM | -0.893975 | - |
| DOCK_SCORE_INTER_NORM | -0.950574 | - |
| DOCK_SCORE_INTER_NORM | -0.839408 | - |
| DOCK_SCORE_INTER_NORM | -0.730803 | - |
| DOCK_SCORE_INTER_NORM | -0.813520 | - |
| DOCK_SCORE_INTER_NORM | -0.830412 | - |
| DOCK_SCORE_INTRA | 2.042020 | - |
| DOCK_SCORE_INTRA | 1.118420 | - |
| DOCK_SCORE_INTRA | -0.208536 | - |
| DOCK_SCORE_INTRA | -0.940229 | - |
| DOCK_SCORE_INTRA | -1.951030 | - |
| DOCK_SCORE_INTRA | -1.332320 | - |
| DOCK_SCORE_INTRA | 5.139100 | - |
| DOCK_SCORE_INTRA | 0.997414 | - |
| DOCK_SCORE_INTRA | 1.745180 | - |
| DOCK_SCORE_INTRA | 1.348720 | - |
| DOCK_SCORE_INTRA | -1.130800 | - |
| DOCK_SCORE_INTRA_KCAL | 0.487728 | - |
| DOCK_SCORE_INTRA_KCAL | 0.267130 | - |
| DOCK_SCORE_INTRA_KCAL | -0.049808 | - |
| DOCK_SCORE_INTRA_KCAL | -0.224570 | - |
| DOCK_SCORE_INTRA_KCAL | -0.465996 | - |
| DOCK_SCORE_INTRA_KCAL | -0.318219 | - |
| DOCK_SCORE_INTRA_KCAL | 1.227453 | - |
| DOCK_SCORE_INTRA_KCAL | 0.238228 | - |
| DOCK_SCORE_INTRA_KCAL | 0.416829 | - |
| DOCK_SCORE_INTRA_KCAL | 0.322136 | - |
| DOCK_SCORE_INTRA_KCAL | -0.270087 | - |
| DOCK_SCORE_INTRA_NORM | 0.072929 | - |
| DOCK_SCORE_INTRA_NORM | 0.039943 | - |
| DOCK_SCORE_INTRA_NORM | -0.007448 | - |
| DOCK_SCORE_INTRA_NORM | -0.033580 | - |
| DOCK_SCORE_INTRA_NORM | -0.069680 | - |
| DOCK_SCORE_INTRA_NORM | -0.047583 | - |
| DOCK_SCORE_INTRA_NORM | 0.183539 | - |
| DOCK_SCORE_INTRA_NORM | 0.035622 | - |
| DOCK_SCORE_INTRA_NORM | 0.062328 | - |
| DOCK_SCORE_INTRA_NORM | 0.048169 | - |
| DOCK_SCORE_INTRA_NORM | -0.040386 | - |
| DOCK_SCORE_KCAL | -5.986341 | - |
| DOCK_SCORE_KCAL | -6.431287 | - |
| DOCK_SCORE_KCAL | -5.042899 | - |
| DOCK_SCORE_KCAL | -7.078082 | - |
| DOCK_SCORE_KCAL | -6.054268 | - |
| DOCK_SCORE_KCAL | -6.296840 | - |
| DOCK_SCORE_KCAL | -5.129696 | - |
| DOCK_SCORE_KCAL | -5.375468 | - |
| DOCK_SCORE_KCAL | -4.470552 | - |
| DOCK_SCORE_KCAL | -5.118422 | - |
| DOCK_SCORE_KCAL | -5.823615 | - |
| DOCK_SCORE_NORM | -0.895127 | - |
| DOCK_SCORE_NORM | -0.961662 | - |
| DOCK_SCORE_NORM | -0.754059 | - |
| DOCK_SCORE_NORM | -1.058380 | - |
| DOCK_SCORE_NORM | -0.905285 | - |
| DOCK_SCORE_NORM | -0.941558 | - |
| DOCK_SCORE_NORM | -0.767035 | - |
| DOCK_SCORE_NORM | -0.803786 | - |
| DOCK_SCORE_NORM | -0.668475 | - |
| DOCK_SCORE_NORM | -0.765352 | - |
| DOCK_SCORE_NORM | -0.870798 | - |
| 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 | 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_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 | 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_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_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_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SOURCE_FILE | results_T02_top1000.sdf | - |
| DOCK_SOURCE_FILE | results_T03_top1000.sdf | - |
| DOCK_SOURCE_FILE | results_T04_top1000.sdf | - |
| DOCK_SOURCE_FILE | results_T08_top1000.sdf | - |
| DOCK_SOURCE_FILE | results_T10_top1000.sdf | - |
| DOCK_SOURCE_FILE | results_T11_top1000.sdf | - |
| DOCK_SOURCE_FILE | results_T12_top1000.sdf | - |
| DOCK_SOURCE_FILE | results_T14_top1000.sdf | - |
| DOCK_SOURCE_FILE | results_T18_top1000.sdf | - |
| DOCK_SOURCE_FILE | results_T20_top1000.sdf | - |
| DOCK_SOURCE_FILE | results_T21_top1000.sdf | - |
| DOCK_SOURCE_FORMULA | C18H19N5O3S2 | - |
| DOCK_SOURCE_FORMULA | C18H19N5O3S2 | - |
| DOCK_SOURCE_FORMULA | C18H19N5O3S2 | - |
| DOCK_SOURCE_FORMULA | C18H19N5O3S2 | - |
| DOCK_SOURCE_FORMULA | C18H19N5O3S2 | - |
| DOCK_SOURCE_FORMULA | C18H19N5O3S2 | - |
| DOCK_SOURCE_FORMULA | C18H19N5O3S2 | - |
| DOCK_SOURCE_FORMULA | C18H19N5O3S2 | - |
| DOCK_SOURCE_FORMULA | C18H19N5O3S2 | - |
| DOCK_SOURCE_FORMULA | C18H19N5O3S2 | - |
| DOCK_SOURCE_FORMULA | C18H19N5O3S2 | - |
| DOCK_SOURCE_HBA | 7.000000 | - |
| DOCK_SOURCE_HBA | 7.000000 | - |
| DOCK_SOURCE_HBA | 7.000000 | - |
| DOCK_SOURCE_HBA | 7.000000 | - |
| DOCK_SOURCE_HBA | 7.000000 | - |
| DOCK_SOURCE_HBA | 7.000000 | - |
| DOCK_SOURCE_HBA | 8.000000 | - |
| DOCK_SOURCE_HBA | 7.000000 | - |
| DOCK_SOURCE_HBA | 7.000000 | - |
| DOCK_SOURCE_HBA | 7.000000 | - |
| DOCK_SOURCE_HBA | 7.000000 | - |
| DOCK_SOURCE_HBD | 4.000000 | - |
| DOCK_SOURCE_HBD | 5.000000 | - |
| DOCK_SOURCE_HBD | 4.000000 | - |
| DOCK_SOURCE_HBD | 4.000000 | - |
| DOCK_SOURCE_HBD | 4.000000 | - |
| DOCK_SOURCE_HBD | 4.000000 | - |
| DOCK_SOURCE_HBD | 4.000000 | - |
| DOCK_SOURCE_HBD | 5.000000 | - |
| DOCK_SOURCE_HBD | 4.000000 | - |
| DOCK_SOURCE_HBD | 4.000000 | - |
| DOCK_SOURCE_HBD | 4.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 28.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 28.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 28.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 28.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 28.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 28.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 28.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 28.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 28.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 28.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 28.000000 | - |
| DOCK_SOURCE_LOGP | 2.069900 | - |
| DOCK_SOURCE_LOGP | 2.312570 | - |
| DOCK_SOURCE_LOGP | 2.069900 | - |
| DOCK_SOURCE_LOGP | 2.069900 | - |
| DOCK_SOURCE_LOGP | 2.069900 | - |
| DOCK_SOURCE_LOGP | 2.069900 | - |
| DOCK_SOURCE_LOGP | 2.482200 | - |
| DOCK_SOURCE_LOGP | 2.312570 | - |
| DOCK_SOURCE_LOGP | 2.069900 | - |
| DOCK_SOURCE_LOGP | 2.069900 | - |
| DOCK_SOURCE_LOGP | 2.069900 | - |
| DOCK_SOURCE_MW | 417.516000 | - |
| DOCK_SOURCE_MW | 417.516000 | - |
| DOCK_SOURCE_MW | 417.516000 | - |
| DOCK_SOURCE_MW | 417.516000 | - |
| DOCK_SOURCE_MW | 417.516000 | - |
| DOCK_SOURCE_MW | 417.516000 | - |
| DOCK_SOURCE_MW | 417.516000 | - |
| DOCK_SOURCE_MW | 417.516000 | - |
| DOCK_SOURCE_MW | 417.516000 | - |
| DOCK_SOURCE_MW | 417.516000 | - |
| DOCK_SOURCE_MW | 417.516000 | - |
| DOCK_SOURCE_NAME | NMT-TY0957 | - |
| DOCK_SOURCE_NAME | NMT-TY0957 | - |
| DOCK_SOURCE_NAME | NMT-TY0957 | - |
| DOCK_SOURCE_NAME | NMT-TY0957 | - |
| DOCK_SOURCE_NAME | NMT-TY0957 | - |
| DOCK_SOURCE_NAME | NMT-TY0957 | - |
| DOCK_SOURCE_NAME | NMT-TY0957 | - |
| DOCK_SOURCE_NAME | NMT-TY0957 | - |
| DOCK_SOURCE_NAME | NMT-TY0957 | - |
| DOCK_SOURCE_NAME | NMT-TY0957 | - |
| DOCK_SOURCE_NAME | NMT-TY0957 | - |
| DOCK_SOURCE_RINGS | 3.000000 | - |
| DOCK_SOURCE_RINGS | 3.000000 | - |
| DOCK_SOURCE_RINGS | 3.000000 | - |
| DOCK_SOURCE_RINGS | 3.000000 | - |
| DOCK_SOURCE_RINGS | 3.000000 | - |
| DOCK_SOURCE_RINGS | 3.000000 | - |
| DOCK_SOURCE_RINGS | 3.000000 | - |
| DOCK_SOURCE_RINGS | 3.000000 | - |
| DOCK_SOURCE_RINGS | 3.000000 | - |
| DOCK_SOURCE_RINGS | 3.000000 | - |
| DOCK_SOURCE_RINGS | 3.000000 | - |
| DOCK_SOURCE_TPSA | 143.960000 | - |
| DOCK_SOURCE_TPSA | 144.950000 | - |
| DOCK_SOURCE_TPSA | 143.960000 | - |
| DOCK_SOURCE_TPSA | 143.960000 | - |
| DOCK_SOURCE_TPSA | 143.960000 | - |
| DOCK_SOURCE_TPSA | 143.960000 | - |
| DOCK_SOURCE_TPSA | 144.220000 | - |
| DOCK_SOURCE_TPSA | 144.950000 | - |
| DOCK_SOURCE_TPSA | 143.960000 | - |
| DOCK_SOURCE_TPSA | 143.960000 | - |
| DOCK_SOURCE_TPSA | 143.960000 | - |
| DOCK_STRAIN_DELTA | 22.764084 | - |
| DOCK_STRAIN_DELTA | 33.179354 | - |
| DOCK_STRAIN_DELTA | 35.960893 | - |
| DOCK_STRAIN_DELTA | 20.725470 | - |
| DOCK_STRAIN_DELTA | 34.637697 | - |
| DOCK_STRAIN_DELTA | 32.549670 | - |
| DOCK_STRAIN_DELTA | 31.266879 | - |
| DOCK_STRAIN_DELTA | 34.363005 | - |
| DOCK_STRAIN_DELTA | 28.924633 | - |
| DOCK_STRAIN_DELTA | 24.489946 | - |
| DOCK_STRAIN_DELTA | 37.008748 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_TARGET | T02 | - |
| DOCK_TARGET | T03 | - |
| DOCK_TARGET | T04 | - |
| DOCK_TARGET | T08 | - |
| DOCK_TARGET | T10 | - |
| DOCK_TARGET | T11 | - |
| DOCK_TARGET | T12 | - |
| DOCK_TARGET | T14 | - |
| DOCK_TARGET | T18 | - |
| DOCK_TARGET | T20 | - |
| DOCK_TARGET | T21 | - |
| EXACT_MASS | 417.092931468 | Da |
| FORMULA | C18H19N5O3S2 | - |
| HBA | 7 | - |
| HBD | 4 | - |
| LOGP | 2.0698999999999996 | - |
| MOL_WEIGHT | 417.5160000000002 | g/mol |
| QED_SCORE | 0.2615736674155864 | - |
| ROTATABLE_BONDS | 7 | - |
| TPSA | 143.96 | A^2 |
Samples
| Batch | Amount | Purity | State |
|---|
Containers
| Name | Location | QR |
|---|
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 | |
|---|---|---|---|---|---|---|---|---|---|
| T11 | T11 | dockmulti_91311c650f2e_T11 | 6 native pose available |
4.107222602345802 | -26.3636 | 13 | 0.72 | - | Best pose |
| T04 | T04 | dockmulti_91311c650f2e_T04 | 6 native pose available |
4.310114286868035 | -21.1136 | 10 | 0.53 | - | Best pose |
| T03 | T03 | dockmulti_91311c650f2e_T03 | 6 native pose available |
4.446058904908379 | -26.9265 | 15 | 0.75 | - | Best pose |
| T21 | T21 | dockmulti_91311c650f2e_T21 | 4 native pose available |
4.530359753900721 | -24.3823 | 10 | 0.71 | - | Best pose |
| T20 | T20 | dockmulti_91311c650f2e_T20 | 5 native pose available |
4.573223817812652 | -21.4298 | 6 | 0.75 | - | Best pose |
| T08 | T08 | dockmulti_91311c650f2e_T08 | 3 native pose available |
4.579835624824811 | -29.6345 | 12 | 0.63 | - | Best pose |
| T02 | T02 | dockmulti_91311c650f2e_T02 | 5 native pose available |
4.703947621176939 | -25.0636 | 12 | 0.57 | - | Best pose |
| T18 | T18 | dockmulti_91311c650f2e_T18 | 5 native pose available |
5.130356628353788 | -18.7173 | 9 | 0.69 | - | Best pose |
| T12 | T12 | dockmulti_91311c650f2e_T12 | 7 native pose available |
5.1793088820541175 | -21.477 | 13 | 0.81 | - | Best pose |
| T10 | T10 | dockmulti_91311c650f2e_T10 | 4 native pose available |
5.989144464753786 | -25.348 | 15 | 0.88 | - | Best pose |
| T14 | T14 | dockmulti_91311c650f2e_T14 | 5 native pose available |
6.422863995495809 | -22.506 | 8 | 0.53 | - | Best pose |
T11 — T11 6 poses · report dockmulti_91311c650f2e_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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1183 | 4.107222602345802 | -0.893975 | -26.3636 | 4 | 18 | 13 | 0.72 | 0.20 | 0.20 | 0.25 | - | no | geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 32.5 | Open pose |
| 1185 | 4.368055549992078 | -0.895924 | -22.2016 | 5 | 18 | 13 | 0.72 | 0.20 | 0.20 | 0.25 | - | no | geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 36.0 | Open pose |
| 1187 | 5.328735276099935 | -0.833224 | -19.9999 | 7 | 16 | 15 | 0.83 | 0.60 | 0.60 | 0.75 | - | no | geometry warning; 9 clashes; 11 protein contact clashes; high strain Δ 26.4 | Open pose |
| 1184 | 7.411948098298765 | -0.805118 | -25.0536 | 3 | 18 | 12 | 0.67 | 0.20 | 0.20 | 0.25 | - | yes | excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 26.0 | Open pose |
| 1186 | 7.912492377493977 | -0.897031 | -24.2894 | 4 | 14 | 12 | 0.67 | 0.40 | 0.40 | 0.50 | - | yes | excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 32.5 | Open pose |
| 1188 | 9.514858502674816 | -0.81532 | -23.6158 | 4 | 10 | 10 | 0.56 | 0.40 | 0.40 | 0.25 | - | yes | excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 29.4 | Open pose |
T04 — T04 6 poses · report dockmulti_91311c650f2e_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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 780 | 4.310114286868035 | -0.746611 | -21.1136 | 2 | 11 | 10 | 0.53 | 0.33 | 0.40 | 0.40 | - | no | geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 36.0 | Open pose |
| 779 | 6.748175693603042 | -0.799103 | -21.4674 | 2 | 14 | 13 | 0.68 | 0.17 | 0.20 | 0.20 | - | yes | excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 33.9 | Open pose |
| 782 | 6.886988923105296 | -0.805243 | -22.6968 | 3 | 13 | 12 | 0.63 | 0.00 | 0.00 | 0.00 | - | yes | excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 28.7 | Open pose |
| 781 | 7.240063388113727 | -0.715664 | -17.3983 | 0 | 14 | 13 | 0.68 | 0.00 | 0.00 | 0.00 | - | yes | excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 23.7 | Open pose |
| 778 | 7.251990641977754 | -0.881455 | -21.5148 | 2 | 14 | 13 | 0.68 | 0.00 | 0.00 | 0.00 | - | yes | excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 25.9 | Open pose |
| 783 | 11.742419802341479 | -0.751794 | -20.0337 | 0 | 13 | 13 | 0.68 | 0.00 | 0.00 | 0.00 | - | yes | excluded; geometry warning; 14 clashes; 4 protein clashes; high strain Δ 41.9 | Open pose |
T03 — T03 6 poses · report dockmulti_91311c650f2e_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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 2314 | 4.446058904908379 | -1.00161 | -26.9265 | 5 | 18 | 15 | 0.75 | 0.14 | 0.20 | 0.20 | - | no | geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 33.2 | Open pose |
| 2311 | 4.722486495423977 | -1.03572 | -30.7429 | 5 | 17 | 13 | 0.65 | 0.29 | 0.40 | 0.40 | - | no | geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 27.9 | Open pose |
| 2310 | 6.425808547840818 | -1.07446 | -31.7967 | 5 | 19 | 16 | 0.80 | 0.29 | 0.20 | 0.20 | - | no | geometry warning; 10 clashes; 14 protein contact clashes; high strain Δ 29.7 | Open pose |
| 2313 | 7.05833752037978 | -0.997062 | -26.717 | 3 | 16 | 11 | 0.55 | 0.29 | 0.20 | 0.20 | - | no | geometry warning; 13 clashes; 14 protein contact clashes; high strain Δ 30.8 | Open pose |
| 2315 | 10.373879573784226 | -0.879167 | -22.5141 | 5 | 13 | 12 | 0.60 | 0.29 | 0.20 | 0.20 | - | yes | excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 27.3 | Open pose |
| 2312 | 11.149670267083668 | -1.02575 | -27.6279 | 6 | 12 | 9 | 0.45 | 0.29 | 0.20 | 0.20 | - | yes | excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 35.5 | Open pose |
T21 — T21 4 poses · report dockmulti_91311c650f2e_T21
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1457 | 4.530359753900721 | -0.830412 | -24.3823 | 10 | 15 | 10 | 0.71 | 0.25 | 0.22 | 0.25 | - | no | geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 37.0 | Open pose |
| 1455 | 6.400891123327748 | -0.825342 | -20.9157 | 9 | 16 | 12 | 0.86 | 0.25 | 0.22 | 0.25 | - | yes | excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 26.8 | Open pose |
| 1458 | 7.0661586685314415 | -0.830217 | -23.1571 | 11 | 15 | 12 | 0.86 | 0.33 | 0.22 | 0.25 | - | yes | excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 30.8 | Open pose |
| 1456 | 8.141043525566337 | -0.746053 | -23.4542 | 8 | 16 | 14 | 1.00 | 0.25 | 0.22 | 0.38 | - | yes | excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 33.5 | Open pose |
T20 — T20 5 poses · report dockmulti_91311c650f2e_T20
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1692 | 4.573223817812652 | -0.81352 | -21.4298 | 6 | 9 | 6 | 0.75 | 0.50 | 1.00 | 1.00 | - | no | geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 24.5 | Open pose |
| 1695 | 4.9188917867731865 | -0.5859 | -16.2821 | 4 | 11 | 6 | 0.75 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 29.0 | Open pose |
| 1693 | 5.887829999852902 | -0.897972 | -24.0584 | 9 | 11 | 8 | 1.00 | 0.50 | 1.00 | 1.00 | - | no | geometry warning; 9 clashes; 11 protein contact clashes; high strain Δ 34.9 | Open pose |
| 1696 | 6.573880436461069 | -0.684294 | -17.2906 | 6 | 9 | 6 | 0.75 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 9 clashes; 14 protein contact clashes; high strain Δ 30.1 | Open pose |
| 1694 | 9.562730643215906 | -0.579614 | -10.1619 | 6 | 11 | 5 | 0.62 | 0.00 | 0.00 | 0.00 | - | yes | excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 47.6 | Open pose |
T08 — T08 3 poses · report dockmulti_91311c650f2e_T08
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 967 | 4.579835624824811 | -1.0248 | -29.6345 | 5 | 14 | 12 | 0.63 | 0.50 | 0.40 | 0.60 | - | no | geometry warning; 10 clashes; 9 protein contact clashes; high strain Δ 20.7 | Open pose |
| 966 | 6.240581803249356 | -1.14413 | -27.414 | 10 | 16 | 14 | 0.74 | 0.50 | 0.40 | 0.60 | - | yes | excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 25.9 | Open pose |
| 968 | 8.773812959872656 | -1.16017 | -29.6884 | 9 | 15 | 14 | 0.74 | 0.50 | 0.40 | 0.60 | - | yes | excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 25.1 | Open pose |
T02 — T02 5 poses · report dockmulti_91311c650f2e_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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 2223 | 4.703947621176939 | -0.968056 | -25.0636 | 6 | 16 | 12 | 0.57 | 0.20 | 0.40 | 0.40 | - | no | geometry warning; 10 clashes; 9 protein contact clashes; high strain Δ 22.8 | Open pose |
| 2225 | 5.239115387142853 | -0.967626 | -25.1873 | 6 | 20 | 16 | 0.76 | 0.60 | 0.60 | 0.60 | - | no | geometry warning; 9 clashes; 10 protein contact clashes; high strain Δ 28.8 | Open pose |
| 2224 | 5.42262853429312 | -1.0956 | -28.7016 | 6 | 16 | 12 | 0.57 | 0.20 | 0.40 | 0.40 | - | yes | excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 26.2 | Open pose |
| 2221 | 10.125312739945285 | -0.934292 | -24.9099 | 7 | 18 | 14 | 0.67 | 0.20 | 0.40 | 0.40 | - | yes | excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 25.5 | Open pose |
| 2222 | 11.066876063032872 | -1.08588 | -32.6559 | 6 | 15 | 11 | 0.52 | 0.00 | 0.20 | 0.20 | - | yes | excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 38.1 | Open pose |
T18 — T18 5 poses · report dockmulti_91311c650f2e_T18
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1527 | 5.130356628353788 | -0.730803 | -18.7173 | 5 | 14 | 9 | 0.69 | - | - | - | - | no | geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 28.9 | Open pose |
| 1525 | 7.3650263235655915 | -0.753436 | -19.3121 | 7 | 15 | 10 | 0.77 | - | - | - | - | yes | excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 34.5 | Open pose |
| 1526 | 10.430905658089616 | -0.752904 | -22.4782 | 5 | 14 | 10 | 0.77 | - | - | - | - | yes | excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 34.1 | Open pose |
| 1528 | 10.63493706127975 | -0.726419 | -21.718 | 8 | 13 | 9 | 0.69 | - | - | - | - | yes | excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 43.4 | Open pose |
| 1529 | 15.96599472339039 | -0.696405 | -19.6045 | 11 | 15 | 9 | 0.69 | - | - | - | - | yes | excluded; geometry warning; 11 clashes; 4 protein clashes; high strain Δ 27.3 | Open pose |
T12 — T12 7 poses · report dockmulti_91311c650f2e_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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1091 | 5.1793088820541175 | -0.950574 | -21.477 | 10 | 15 | 13 | 0.81 | 0.50 | 0.50 | 0.50 | - | no | geometry warning; 10 clashes; 9 protein contact clashes; high strain Δ 31.3 | Open pose |
| 1094 | 6.982788040471589 | -1.03198 | -25.8263 | 10 | 15 | 15 | 0.94 | 0.50 | 0.40 | 0.50 | - | yes | excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 28.6 | Open pose |
| 1092 | 8.729708644923598 | -1.14211 | -28.3738 | 10 | 18 | 15 | 0.94 | 0.50 | 0.50 | 0.50 | - | yes | excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 32.2 | Open pose |
| 1096 | 8.943256909042997 | -1.02507 | -27.7034 | 10 | 14 | 11 | 0.69 | 0.42 | 0.30 | 0.40 | - | yes | excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 30.3 | Open pose |
| 1095 | 8.958570486627167 | -1.14919 | -28.6493 | 10 | 17 | 14 | 0.88 | 0.50 | 0.40 | 0.50 | - | yes | excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 24.9 | Open pose |
| 1090 | 9.545977987283585 | -1.00922 | -28.7155 | 9 | 16 | 13 | 0.81 | 0.50 | 0.40 | 0.40 | - | yes | excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 34.6 | Open pose |
| 1093 | 14.207637008551535 | -1.16308 | -28.112 | 11 | 13 | 10 | 0.62 | 0.58 | 0.50 | 0.50 | - | yes | excluded; geometry warning; 11 clashes; 5 protein clashes; high strain Δ 42.8 | Open pose |
T10 — T10 4 poses · report dockmulti_91311c650f2e_T10
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1113 | 5.989144464753786 | -0.835605 | -25.348 | 12 | 16 | 15 | 0.88 | 0.46 | 0.36 | 0.45 | - | no | geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 34.6 | Open pose |
| 1114 | 8.443115163519423 | -0.863333 | -19.4415 | 12 | 12 | 10 | 0.59 | 0.62 | 0.55 | 0.55 | - | yes | excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 38.5 | Open pose |
| 1115 | 10.192392669187186 | -0.783884 | -20.1898 | 12 | 10 | 9 | 0.53 | 0.54 | 0.55 | 0.55 | - | yes | excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 40.4 | Open pose |
| 1112 | 12.174503846939073 | -0.94018 | -23.463 | 14 | 15 | 12 | 0.71 | 0.31 | 0.27 | 0.36 | - | yes | excluded; geometry warning; 10 clashes; 4 protein clashes; high strain Δ 26.7 | Open pose |
T14 — T14 5 poses · report dockmulti_91311c650f2e_T14
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1300 | 6.422863995495809 | -0.839408 | -22.506 | 6 | 14 | 8 | 0.53 | 0.33 | 0.40 | 0.40 | - | no | geometry warning; 10 clashes; 12 protein contact clashes; high strain Δ 34.4 | Open pose |
| 1301 | 5.949838216117512 | -0.816615 | -21.9549 | 8 | 12 | 10 | 0.67 | 0.17 | 0.40 | 0.40 | - | yes | excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 28.8 | Open pose |
| 1297 | 6.887916764876564 | -0.83305 | -21.1428 | 7 | 16 | 11 | 0.73 | 0.33 | 0.40 | 0.40 | - | yes | excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 24.3 | Open pose |
| 1298 | 8.131845048413487 | -0.851135 | -24.9989 | 8 | 16 | 11 | 0.73 | 0.33 | 0.40 | 0.40 | - | yes | excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 31.6 | Open pose |
| 1299 | 9.031237791641463 | -0.690555 | -18.81 | 8 | 16 | 11 | 0.73 | 0.17 | 0.20 | 0.20 | - | yes | excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 33.7 | Open pose |
Heterocycles & Functional Groups
Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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⚗ AI Structural Analysis
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ANTHROPIC_API_KEY environment variable.