SMILES: NNc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12
Formula: C18H16N8O | MW: 360.38100000000014
LogP: 2.422999999999999 | TPSA: 123.75999999999999
HBA/HBD: 9/3 | RotB: 6
InChIKey: UOHUOLJHAFNGMO-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
Properties
| Name | Value | Unit |
|---|---|---|
| DOCK_BASE_INTER_RANK | -1.056440 | - |
| DOCK_BASE_INTER_RANK | -0.998263 | - |
| DOCK_BASE_INTER_RANK | -0.979504 | - |
| DOCK_BASE_INTER_RANK | -0.911019 | - |
| DOCK_BASE_INTER_RANK | -1.075310 | - |
| DOCK_BASE_INTER_RANK | -0.966783 | - |
| DOCK_BASE_INTER_RANK | -0.981092 | - |
| DOCK_BASE_INTER_RANK | -1.594130 | - |
| DOCK_BASE_INTER_RANK | -1.585970 | - |
| DOCK_BASE_INTER_RANK | -1.450490 | - |
| DOCK_BASE_INTER_RANK | -1.459160 | - |
| DOCK_BASE_INTER_RANK | -0.944168 | - |
| DOCK_BASE_INTER_RANK | -1.018100 | - |
| DOCK_BASE_INTER_RANK | -1.012230 | - |
| DOCK_BASE_INTER_RANK | -1.135320 | - |
| DOCK_BASE_INTER_RANK | -0.821899 | - |
| DOCK_BASE_INTER_RANK | -0.945005 | - |
| DOCK_BASE_INTER_RANK | -0.776058 | - |
| 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_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 | 16.000000 | - |
| DOCK_CLASH_COUNT | 15.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CLASH_COUNT | 17.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CLASH_COUNT | 15.000000 | - |
| DOCK_CLASH_COUNT | 14.000000 | - |
| DOCK_CLASH_COUNT | 14.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CLASH_COUNT | 16.000000 | - |
| DOCK_CLASH_COUNT | 12.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CLASH_COUNT | 14.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CLASH_COUNT | 16.000000 | - |
| DOCK_CLASH_COUNT | 14.000000 | - |
| DOCK_CLASH_COUNT | 14.000000 | - |
| DOCK_CONTACT_COUNT | 14.000000 | - |
| DOCK_CONTACT_COUNT | 15.000000 | - |
| DOCK_CONTACT_COUNT | 14.000000 | - |
| DOCK_CONTACT_COUNT | 13.000000 | - |
| DOCK_CONTACT_COUNT | 16.000000 | - |
| DOCK_CONTACT_COUNT | 18.000000 | - |
| DOCK_CONTACT_COUNT | 18.000000 | - |
| DOCK_CONTACT_COUNT | 20.000000 | - |
| DOCK_CONTACT_COUNT | 20.000000 | - |
| DOCK_CONTACT_COUNT | 17.000000 | - |
| DOCK_CONTACT_COUNT | 19.000000 | - |
| DOCK_CONTACT_COUNT | 17.000000 | - |
| DOCK_CONTACT_COUNT | 16.000000 | - |
| DOCK_CONTACT_COUNT | 19.000000 | - |
| DOCK_CONTACT_COUNT | 22.000000 | - |
| DOCK_CONTACT_COUNT | 13.000000 | - |
| DOCK_CONTACT_COUNT | 15.000000 | - |
| DOCK_CONTACT_COUNT | 15.000000 | - |
| DOCK_EXPERIMENT | T01 | - |
| DOCK_EXPERIMENT | T03 | - |
| DOCK_EXPERIMENT | T04 | - |
| DOCK_EXPERIMENT | T04 | - |
| DOCK_EXPERIMENT | T05 | - |
| DOCK_EXPERIMENT | T06 | - |
| DOCK_EXPERIMENT | T06 | - |
| DOCK_EXPERIMENT | T07 | - |
| DOCK_EXPERIMENT | T07 | - |
| DOCK_EXPERIMENT | T08 | - |
| DOCK_EXPERIMENT | T08 | - |
| DOCK_EXPERIMENT | T09 | - |
| DOCK_EXPERIMENT | T12 | - |
| DOCK_EXPERIMENT | T12 | - |
| DOCK_EXPERIMENT | T13 | - |
| DOCK_EXPERIMENT | T14 | - |
| DOCK_EXPERIMENT | T14 | - |
| DOCK_EXPERIMENT | T18 | - |
| DOCK_EXPERIMENT_ID | 1 | - |
| DOCK_EXPERIMENT_ID | 3 | - |
| DOCK_EXPERIMENT_ID | 4 | - |
| DOCK_EXPERIMENT_ID | 4 | - |
| DOCK_EXPERIMENT_ID | 5 | - |
| DOCK_EXPERIMENT_ID | 6 | - |
| DOCK_EXPERIMENT_ID | 6 | - |
| DOCK_EXPERIMENT_ID | 7 | - |
| DOCK_EXPERIMENT_ID | 7 | - |
| DOCK_EXPERIMENT_ID | 8 | - |
| DOCK_EXPERIMENT_ID | 8 | - |
| DOCK_EXPERIMENT_ID | 9 | - |
| DOCK_EXPERIMENT_ID | 12 | - |
| DOCK_EXPERIMENT_ID | 12 | - |
| DOCK_EXPERIMENT_ID | 13 | - |
| DOCK_EXPERIMENT_ID | 14 | - |
| DOCK_EXPERIMENT_ID | 14 | - |
| DOCK_EXPERIMENT_ID | 18 | - |
| DOCK_FINAL_RANK | 1.662848 | - |
| DOCK_FINAL_RANK | 4.022833 | - |
| DOCK_FINAL_RANK | 1.304935 | - |
| DOCK_FINAL_RANK | 1.588420 | - |
| DOCK_FINAL_RANK | 3.120254 | - |
| DOCK_FINAL_RANK | 3.313269 | - |
| DOCK_FINAL_RANK | 3.624101 | - |
| DOCK_FINAL_RANK | 0.754974 | - |
| DOCK_FINAL_RANK | 0.894638 | - |
| DOCK_FINAL_RANK | 0.869810 | - |
| DOCK_FINAL_RANK | 1.065635 | - |
| DOCK_FINAL_RANK | 3.328135 | - |
| DOCK_FINAL_RANK | 3.036116 | - |
| DOCK_FINAL_RANK | 5.527148 | - |
| DOCK_FINAL_RANK | 5.568678 | - |
| DOCK_FINAL_RANK | 4.830200 | - |
| DOCK_FINAL_RANK | 4.977153 | - |
| DOCK_FINAL_RANK | 4.626934 | - |
| 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_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_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_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:ALA111 | 1 | - |
| DOCK_IFP::A:ALA334 | 1 | - |
| DOCK_IFP::A:ALA34 | 1 | - |
| DOCK_IFP::A:ALA34 | 1 | - |
| DOCK_IFP::A:ALA67 | 1 | - |
| DOCK_IFP::A:ALA96 | 1 | - |
| DOCK_IFP::A:ALA96 | 1 | - |
| DOCK_IFP::A:ALA96 | 1 | - |
| DOCK_IFP::A:ALA96 | 1 | - |
| DOCK_IFP::A:ARG14 | 1 | - |
| DOCK_IFP::A:ARG14 | 1 | - |
| DOCK_IFP::A:ARG14 | 1 | - |
| DOCK_IFP::A:ARG14 | 1 | - |
| DOCK_IFP::A:ARG140 | 1 | - |
| DOCK_IFP::A:ARG140 | 1 | - |
| DOCK_IFP::A:ARG144 | 1 | - |
| DOCK_IFP::A:ARG144 | 1 | - |
| DOCK_IFP::A:ARG154 | 1 | - |
| DOCK_IFP::A:ARG17 | 1 | - |
| DOCK_IFP::A:ARG17 | 1 | - |
| DOCK_IFP::A:ARG17 | 1 | - |
| DOCK_IFP::A:ARG242 | 1 | - |
| DOCK_IFP::A:ARG242 | 1 | - |
| DOCK_IFP::A:ARG277 | 1 | - |
| DOCK_IFP::A:ARG29 | 1 | - |
| DOCK_IFP::A:ARG337 | 1 | - |
| DOCK_IFP::A:ARG337 | 1 | - |
| DOCK_IFP::A:ARG48 | 1 | - |
| DOCK_IFP::A:ARG59 | 1 | - |
| DOCK_IFP::A:ARG59 | 1 | - |
| DOCK_IFP::A:ARG97 | 1 | - |
| DOCK_IFP::A:ASN106 | 1 | - |
| DOCK_IFP::A:ASN106 | 1 | - |
| DOCK_IFP::A:ASN175 | 1 | - |
| DOCK_IFP::A:ASN175 | 1 | - |
| DOCK_IFP::A:ASP116 | 1 | - |
| DOCK_IFP::A:ASP161 | 1 | - |
| DOCK_IFP::A:ASP161 | 1 | - |
| DOCK_IFP::A:ASP161 | 1 | - |
| DOCK_IFP::A:ASP161 | 1 | - |
| DOCK_IFP::A:ASP181 | 1 | - |
| DOCK_IFP::A:ASP233 | 1 | - |
| DOCK_IFP::A:ASP243 | 1 | - |
| DOCK_IFP::A:ASP243 | 1 | - |
| DOCK_IFP::A:ASP385 | 1 | - |
| DOCK_IFP::A:ASP385 | 1 | - |
| DOCK_IFP::A:ASP47 | 1 | - |
| DOCK_IFP::A:ASP54 | 1 | - |
| DOCK_IFP::A:ASP54 | 1 | - |
| DOCK_IFP::A:CYS168 | 1 | - |
| DOCK_IFP::A:CYS168 | 1 | - |
| DOCK_IFP::A:CYS168 | 1 | - |
| DOCK_IFP::A:CYS168 | 1 | - |
| DOCK_IFP::A:CYS52 | 1 | - |
| DOCK_IFP::A:GLN104 | 1 | - |
| DOCK_IFP::A:GLU18 | 1 | - |
| DOCK_IFP::A:GLU274 | 1 | - |
| DOCK_IFP::A:GLU31 | 1 | - |
| DOCK_IFP::A:GLU384 | 1 | - |
| DOCK_IFP::A:GLU384 | 1 | - |
| DOCK_IFP::A:GLY112 | 1 | - |
| DOCK_IFP::A:GLY13 | 1 | - |
| DOCK_IFP::A:GLY199 | 1 | - |
| DOCK_IFP::A:GLY205 | 1 | - |
| DOCK_IFP::A:GLY205 | 1 | - |
| DOCK_IFP::A:GLY205 | 1 | - |
| DOCK_IFP::A:GLY205 | 1 | - |
| DOCK_IFP::A:GLY225 | 1 | - |
| DOCK_IFP::A:GLY235 | 1 | - |
| DOCK_IFP::A:GLY236 | 1 | - |
| DOCK_IFP::A:GLY237 | 1 | - |
| DOCK_IFP::A:GLY276 | 1 | - |
| DOCK_IFP::A:GLY49 | 1 | - |
| DOCK_IFP::A:HIS105 | 1 | - |
| DOCK_IFP::A:HIS105 | 1 | - |
| DOCK_IFP::A:HIS141 | 1 | - |
| DOCK_IFP::A:HIS141 | 1 | - |
| DOCK_IFP::A:HIS197 | 1 | - |
| DOCK_IFP::A:HIS241 | 1 | - |
| DOCK_IFP::A:HIS241 | 1 | - |
| DOCK_IFP::A:ILE160 | 1 | - |
| DOCK_IFP::A:ILE160 | 1 | - |
| DOCK_IFP::A:ILE339 | 1 | - |
| DOCK_IFP::A:ILE45 | 1 | - |
| DOCK_IFP::A:ILE47 | 1 | - |
| DOCK_IFP::A:ILE47 | 1 | - |
| DOCK_IFP::A:ILE8 | 1 | - |
| DOCK_IFP::A:LEU17 | 1 | - |
| DOCK_IFP::A:LEU188 | 1 | - |
| DOCK_IFP::A:LEU188 | 1 | - |
| DOCK_IFP::A:LEU188 | 1 | - |
| DOCK_IFP::A:LEU208 | 1 | - |
| DOCK_IFP::A:LEU208 | 1 | - |
| DOCK_IFP::A:LEU208 | 1 | - |
| DOCK_IFP::A:LEU208 | 1 | - |
| DOCK_IFP::A:LEU209 | 1 | - |
| DOCK_IFP::A:LEU209 | 1 | - |
| DOCK_IFP::A:LEU209 | 1 | - |
| DOCK_IFP::A:LEU209 | 1 | - |
| DOCK_IFP::A:LEU226 | 1 | - |
| DOCK_IFP::A:LEU226 | 1 | - |
| DOCK_IFP::A:LEU226 | 1 | - |
| DOCK_IFP::A:LEU229 | 1 | - |
| DOCK_IFP::A:LEU229 | 1 | - |
| DOCK_IFP::A:LEU229 | 1 | - |
| DOCK_IFP::A:LEU23 | 1 | - |
| DOCK_IFP::A:LEU263 | 1 | - |
| DOCK_IFP::A:LEU28 | 1 | - |
| DOCK_IFP::A:LEU339 | 1 | - |
| DOCK_IFP::A:LEU339 | 1 | - |
| DOCK_IFP::A:LEU382 | 1 | - |
| DOCK_IFP::A:LEU90 | 1 | - |
| DOCK_IFP::A:LEU90 | 1 | - |
| DOCK_IFP::A:LEU94 | 1 | - |
| DOCK_IFP::A:LEU97 | 1 | - |
| DOCK_IFP::A:LEU97 | 1 | - |
| DOCK_IFP::A:LYS178 | 1 | - |
| DOCK_IFP::A:LYS178 | 1 | - |
| DOCK_IFP::A:LYS198 | 1 | - |
| DOCK_IFP::A:LYS198 | 1 | - |
| DOCK_IFP::A:LYS51 | 1 | - |
| DOCK_IFP::A:LYS57 | 1 | - |
| DOCK_IFP::A:LYS69 | 1 | - |
| DOCK_IFP::A:MET101 | 1 | - |
| DOCK_IFP::A:MET101 | 1 | - |
| DOCK_IFP::A:MET113 | 1 | - |
| DOCK_IFP::A:MET163 | 1 | - |
| DOCK_IFP::A:MET163 | 1 | - |
| DOCK_IFP::A:MET163 | 1 | - |
| DOCK_IFP::A:MET163 | 1 | - |
| DOCK_IFP::A:MET183 | 1 | - |
| DOCK_IFP::A:MET213 | 1 | - |
| DOCK_IFP::A:MET213 | 1 | - |
| DOCK_IFP::A:MET233 | 1 | - |
| DOCK_IFP::A:MET233 | 1 | - |
| DOCK_IFP::A:MET386 | 1 | - |
| DOCK_IFP::A:MET386 | 1 | - |
| DOCK_IFP::A:MET53 | 1 | - |
| DOCK_IFP::A:MET55 | 1 | - |
| DOCK_IFP::A:MET55 | 1 | - |
| DOCK_IFP::A:NAP201 | 1 | - |
| DOCK_IFP::A:NAP301 | 1 | - |
| DOCK_IFP::A:NAP301 | 1 | - |
| DOCK_IFP::A:NAP301 | 1 | - |
| DOCK_IFP::A:NAP301 | 1 | - |
| DOCK_IFP::A:NDP301 | 1 | - |
| DOCK_IFP::A:NDP301 | 1 | - |
| DOCK_IFP::A:NDP301 | 1 | - |
| DOCK_IFP::A:NDP302 | 1 | - |
| DOCK_IFP::A:NDP302 | 1 | - |
| DOCK_IFP::A:NDP302 | 1 | - |
| DOCK_IFP::A:PHE113 | 1 | - |
| DOCK_IFP::A:PHE113 | 1 | - |
| DOCK_IFP::A:PHE113 | 1 | - |
| DOCK_IFP::A:PHE170 | 1 | - |
| DOCK_IFP::A:PHE171 | 1 | - |
| DOCK_IFP::A:PHE171 | 1 | - |
| DOCK_IFP::A:PHE196 | 1 | - |
| DOCK_IFP::A:PHE233 | 1 | - |
| DOCK_IFP::A:PHE233 | 1 | - |
| DOCK_IFP::A:PHE238 | 1 | - |
| DOCK_IFP::A:PHE32 | 1 | - |
| DOCK_IFP::A:PHE35 | 1 | - |
| DOCK_IFP::A:PHE383 | 1 | - |
| DOCK_IFP::A:PHE383 | 1 | - |
| DOCK_IFP::A:PHE56 | 1 | - |
| DOCK_IFP::A:PHE58 | 1 | - |
| DOCK_IFP::A:PHE58 | 1 | - |
| DOCK_IFP::A:PHE91 | 1 | - |
| DOCK_IFP::A:PHE94 | 1 | - |
| DOCK_IFP::A:PHE94 | 1 | - |
| DOCK_IFP::A:PHE97 | 1 | - |
| DOCK_IFP::A:PHE97 | 1 | - |
| DOCK_IFP::A:PHE97 | 1 | - |
| DOCK_IFP::A:PHE97 | 1 | - |
| DOCK_IFP::A:PRO167 | 1 | - |
| DOCK_IFP::A:PRO167 | 1 | - |
| DOCK_IFP::A:PRO210 | 1 | - |
| DOCK_IFP::A:PRO210 | 1 | - |
| DOCK_IFP::A:PRO210 | 1 | - |
| DOCK_IFP::A:PRO210 | 1 | - |
| DOCK_IFP::A:PRO27 | 1 | - |
| DOCK_IFP::A:PRO275 | 1 | - |
| DOCK_IFP::A:PRO338 | 1 | - |
| DOCK_IFP::A:PRO88 | 1 | - |
| DOCK_IFP::A:PRO91 | 1 | - |
| DOCK_IFP::A:PRO91 | 1 | - |
| DOCK_IFP::A:SER109 | 1 | - |
| DOCK_IFP::A:SER111 | 1 | - |
| DOCK_IFP::A:SER111 | 1 | - |
| DOCK_IFP::A:SER111 | 1 | - |
| DOCK_IFP::A:SER112 | 1 | - |
| DOCK_IFP::A:SER14 | 1 | - |
| DOCK_IFP::A:SER195 | 1 | - |
| DOCK_IFP::A:SER200 | 1 | - |
| DOCK_IFP::A:SER207 | 1 | - |
| DOCK_IFP::A:SER207 | 1 | - |
| DOCK_IFP::A:SER207 | 1 | - |
| DOCK_IFP::A:SER227 | 1 | - |
| DOCK_IFP::A:SER282 | 1 | - |
| DOCK_IFP::A:SER282 | 1 | - |
| DOCK_IFP::A:SER44 | 1 | - |
| DOCK_IFP::A:SER86 | 1 | - |
| DOCK_IFP::A:SER95 | 1 | - |
| DOCK_IFP::A:SER95 | 1 | - |
| DOCK_IFP::A:SER95 | 1 | - |
| DOCK_IFP::A:SER95 | 1 | - |
| DOCK_IFP::A:THR132 | 1 | - |
| DOCK_IFP::A:THR184 | 1 | - |
| DOCK_IFP::A:THR184 | 1 | - |
| DOCK_IFP::A:THR241 | 1 | - |
| DOCK_IFP::A:THR241 | 1 | - |
| DOCK_IFP::A:THR335 | 1 | - |
| DOCK_IFP::A:THR83 | 1 | - |
| DOCK_IFP::A:TRP21 | 1 | - |
| DOCK_IFP::A:TRP221 | 1 | - |
| DOCK_IFP::A:TRP221 | 1 | - |
| DOCK_IFP::A:TRP221 | 1 | - |
| DOCK_IFP::A:TRP221 | 1 | - |
| DOCK_IFP::A:TRP25 | 1 | - |
| DOCK_IFP::A:TRP47 | 1 | - |
| DOCK_IFP::A:TYR110 | 1 | - |
| DOCK_IFP::A:TYR122 | 1 | - |
| DOCK_IFP::A:TYR166 | 1 | - |
| DOCK_IFP::A:TYR166 | 1 | - |
| DOCK_IFP::A:TYR174 | 1 | - |
| DOCK_IFP::A:TYR174 | 1 | - |
| DOCK_IFP::A:TYR174 | 1 | - |
| DOCK_IFP::A:TYR174 | 1 | - |
| DOCK_IFP::A:TYR191 | 1 | - |
| DOCK_IFP::A:TYR191 | 1 | - |
| DOCK_IFP::A:TYR194 | 1 | - |
| DOCK_IFP::A:TYR194 | 1 | - |
| DOCK_IFP::A:TYR194 | 1 | - |
| DOCK_IFP::A:TYR278 | 1 | - |
| DOCK_IFP::A:TYR389 | 1 | - |
| DOCK_IFP::A:TYR57 | 1 | - |
| DOCK_IFP::A:TYR57 | 1 | - |
| DOCK_IFP::A:TYR97 | 1 | - |
| DOCK_IFP::A:VAL116 | 1 | - |
| DOCK_IFP::A:VAL164 | 1 | - |
| DOCK_IFP::A:VAL164 | 1 | - |
| DOCK_IFP::A:VAL206 | 1 | - |
| DOCK_IFP::A:VAL206 | 1 | - |
| DOCK_IFP::A:VAL206 | 1 | - |
| DOCK_IFP::A:VAL206 | 1 | - |
| DOCK_IFP::A:VAL228 | 1 | - |
| DOCK_IFP::A:VAL230 | 1 | - |
| DOCK_IFP::A:VAL230 | 1 | - |
| DOCK_IFP::A:VAL32 | 1 | - |
| DOCK_IFP::A:VAL32 | 1 | - |
| DOCK_IFP::A:VAL33 | 1 | - |
| DOCK_IFP::A:VAL33 | 1 | - |
| DOCK_IFP::A:VAL335 | 1 | - |
| DOCK_IFP::A:VAL336 | 1 | - |
| DOCK_IFP::A:VAL336 | 1 | - |
| DOCK_IFP::A:VAL49 | 1 | - |
| DOCK_IFP::A:VAL53 | 1 | - |
| DOCK_IFP::A:VAL87 | 1 | - |
| DOCK_IFP::A:VAL9 | 1 | - |
| DOCK_IFP::B:ALA32 | 1 | - |
| DOCK_IFP::B:ARG46 | 1 | - |
| DOCK_IFP::B:ARG48 | 1 | - |
| DOCK_IFP::B:ASP13 | 1 | - |
| DOCK_IFP::B:ASP52 | 1 | - |
| DOCK_IFP::B:CYS72 | 1 | - |
| DOCK_IFP::B:CYS72 | 1 | - |
| DOCK_IFP::B:GLY73 | 1 | - |
| DOCK_IFP::B:GLY73 | 1 | - |
| DOCK_IFP::B:GLY75 | 1 | - |
| DOCK_IFP::B:GLY75 | 1 | - |
| DOCK_IFP::B:GLY77 | 1 | - |
| DOCK_IFP::B:GLY77 | 1 | - |
| DOCK_IFP::B:HIS14 | 1 | - |
| DOCK_IFP::B:HIS14 | 1 | - |
| DOCK_IFP::B:ILE15 | 1 | - |
| DOCK_IFP::B:ILE15 | 1 | - |
| DOCK_IFP::B:ILE45 | 1 | - |
| DOCK_IFP::B:ILE76 | 1 | - |
| DOCK_IFP::B:ILE76 | 1 | - |
| DOCK_IFP::B:LEU179 | 1 | - |
| DOCK_IFP::B:MET53 | 1 | - |
| DOCK_IFP::B:MET78 | 1 | - |
| DOCK_IFP::B:PHE55 | 1 | - |
| DOCK_IFP::B:PHE56 | 1 | - |
| DOCK_IFP::B:SER74 | 1 | - |
| DOCK_IFP::B:SER74 | 1 | - |
| DOCK_IFP::B:THR180 | 1 | - |
| DOCK_IFP::B:TRP47 | 1 | - |
| DOCK_IFP::B:TYR162 | 1 | - |
| DOCK_IFP::B:TYR178 | 1 | - |
| DOCK_IFP::B:TYR49 | 1 | - |
| DOCK_IFP::B:TYR49 | 1 | - |
| DOCK_IFP::B:VAL30 | 1 | - |
| DOCK_IFP::B:VAL31 | 1 | - |
| DOCK_IFP::B:VAL49 | 1 | - |
| DOCK_IFP::B:VAL87 | 1 | - |
| DOCK_IFP::D:ARG287 | 1 | - |
| DOCK_IFP::D:ARG287 | 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_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 | 0.677506 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.677538 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.677508 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.677492 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.677576 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.677533 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.677493 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.733734 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.722289 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.677548 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.677574 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.677474 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.677620 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.677480 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.677506 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.677637 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.677540 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.677633 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_PRE_RANK | 1.622092 | - |
| DOCK_PRE_RANK | 3.984766 | - |
| DOCK_PRE_RANK | 1.228298 | - |
| DOCK_PRE_RANK | 1.525115 | - |
| DOCK_PRE_RANK | 3.090165 | - |
| DOCK_PRE_RANK | 3.277338 | - |
| DOCK_PRE_RANK | 3.587467 | - |
| DOCK_PRE_RANK | 0.699287 | - |
| DOCK_PRE_RANK | 0.838943 | - |
| DOCK_PRE_RANK | 0.805880 | - |
| DOCK_PRE_RANK | 1.013358 | - |
| DOCK_PRE_RANK | 3.299219 | - |
| DOCK_PRE_RANK | 2.998315 | - |
| DOCK_PRE_RANK | 5.450256 | - |
| DOCK_PRE_RANK | 5.514534 | - |
| DOCK_PRE_RANK | 4.802887 | - |
| DOCK_PRE_RANK | 4.939438 | - |
| DOCK_PRE_RANK | 4.606992 | - |
| DOCK_PRIMARY_POSE_ID | 422 | - |
| DOCK_PRIMARY_POSE_ID | 1743 | - |
| DOCK_PRIMARY_POSE_ID | 2051 | - |
| DOCK_PRIMARY_POSE_ID | 2733 | - |
| DOCK_PRIMARY_POSE_ID | 3730 | - |
| DOCK_PRIMARY_POSE_ID | 4380 | - |
| DOCK_PRIMARY_POSE_ID | 4769 | - |
| DOCK_PRIMARY_POSE_ID | 5774 | - |
| DOCK_PRIMARY_POSE_ID | 7769 | - |
| DOCK_PRIMARY_POSE_ID | 8447 | - |
| DOCK_PRIMARY_POSE_ID | 9153 | - |
| DOCK_PRIMARY_POSE_ID | 11534 | - |
| 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_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_t03 | - |
| DOCK_REPORT_ID | selection_import_t04 | - |
| DOCK_REPORT_ID | selection_import_t04 | - |
| DOCK_REPORT_ID | selection_import_t05 | - |
| DOCK_REPORT_ID | selection_import_t06 | - |
| DOCK_REPORT_ID | selection_import_t06 | - |
| DOCK_REPORT_ID | selection_import_t07 | - |
| DOCK_REPORT_ID | selection_import_t07 | - |
| DOCK_REPORT_ID | selection_import_t08 | - |
| DOCK_REPORT_ID | selection_import_t08 | - |
| DOCK_REPORT_ID | selection_import_t09 | - |
| DOCK_REPORT_ID | selection_import_t12 | - |
| DOCK_REPORT_ID | selection_import_t12 | - |
| DOCK_REPORT_ID | selection_import_t13 | - |
| DOCK_REPORT_ID | selection_import_t14 | - |
| DOCK_REPORT_ID | selection_import_t14 | - |
| DOCK_REPORT_ID | selection_import_t18 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA10;A:ARG29;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:TRP25;A:TYR122;A:VAL116;A:VAL9 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG48;A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:THR83;A:TRP47;A:VAL49;A:VAL87 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;A:VAL230;D:ARG287 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;D:ARG287 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER111;A:SER112;A:SER227;A:TYR194;A:VAL228;A:VAL230;D:ARG287 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA34;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:TYR166;A:TYR57;A:VAL32;A:VAL33 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA34;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:TYR166;A:TYR57;A:VAL32;A:VAL33 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA96;A:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL164;A:VAL206 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA96;A:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL164;A:VAL206 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS178;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS178;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206 | - |
| DOCK_RESIDUE_CONTACTS | A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU179;B:MET53;B:PHE55;B:PHE56;B:THR180;B:TRP47;B:TYR162;B:TYR178;B:VAL30;B:VAL31;B:VAL49;B:VAL87 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG140;A:ARG144;A:ASN106;A:GLN104;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP233;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE170;A:PHE196;A:PHE238;A:PRO275;A:SER195;A:SER200;A:THR132;A:TYR278;A:TYR389 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA334;A:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:SER282;A:THR241;A:VAL335;A:VAL336 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG242;A:ARG337;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:LEU339;A:LEU382;A:LYS51;A:MET386;A:PHE383;A:PRO338;A:SER282;A:THR241;A:VAL336 | - |
| DOCK_RESIDUE_CONTACTS | A:ASP116;A:CYS52;A:GLU18;A:GLY112;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53 | - |
| DOCK_SCAFFOLD | c1cc(Nc2ncnc3cncnc23)cc(OCc2ccncc2)c1 | - |
| DOCK_SCAFFOLD | c1cc(Nc2ncnc3cncnc23)cc(OCc2ccncc2)c1 | - |
| DOCK_SCAFFOLD | c1cc(Nc2ncnc3cncnc23)cc(OCc2ccncc2)c1 | - |
| DOCK_SCAFFOLD | c1cc(Nc2ncnc3cncnc23)cc(OCc2ccncc2)c1 | - |
| DOCK_SCAFFOLD | c1cc(Nc2ncnc3cncnc23)cc(OCc2ccncc2)c1 | - |
| DOCK_SCAFFOLD | c1cc(Nc2ncnc3cncnc23)cc(OCc2ccncc2)c1 | - |
| DOCK_SCAFFOLD | c1cc(Nc2ncnc3cncnc23)cc(OCc2ccncc2)c1 | - |
| DOCK_SCAFFOLD | c1cc(Nc2ncnc3cncnc23)cc(OCc2ccncc2)c1 | - |
| DOCK_SCAFFOLD | c1cc(Nc2ncnc3cncnc23)cc(OCc2ccncc2)c1 | - |
| DOCK_SCAFFOLD | c1cc(Nc2ncnc3cncnc23)cc(OCc2ccncc2)c1 | - |
| DOCK_SCAFFOLD | c1cc(Nc2ncnc3cncnc23)cc(OCc2ccncc2)c1 | - |
| DOCK_SCAFFOLD | c1cc(Nc2ncnc3cncnc23)cc(OCc2ccncc2)c1 | - |
| DOCK_SCAFFOLD | c1cc(Nc2ncnc3cncnc23)cc(OCc2ccncc2)c1 | - |
| DOCK_SCAFFOLD | c1cc(Nc2ncnc3cncnc23)cc(OCc2ccncc2)c1 | - |
| DOCK_SCAFFOLD | c1cc(Nc2ncnc3cncnc23)cc(OCc2ccncc2)c1 | - |
| DOCK_SCAFFOLD | c1cc(Nc2ncnc3cncnc23)cc(OCc2ccncc2)c1 | - |
| DOCK_SCAFFOLD | c1cc(Nc2ncnc3cncnc23)cc(OCc2ccncc2)c1 | - |
| DOCK_SCAFFOLD | c1cc(Nc2ncnc3cncnc23)cc(OCc2ccncc2)c1 | - |
| DOCK_SCORE | -21.974600 | - |
| DOCK_SCORE | -23.061400 | - |
| DOCK_SCORE | -15.988800 | - |
| DOCK_SCORE | -18.134100 | - |
| DOCK_SCORE | -24.183000 | - |
| DOCK_SCORE | -22.637900 | - |
| DOCK_SCORE | -22.542000 | - |
| DOCK_SCORE | -34.774700 | - |
| DOCK_SCORE | -34.001100 | - |
| DOCK_SCORE | -32.341000 | - |
| DOCK_SCORE | -33.262600 | - |
| DOCK_SCORE | -25.375900 | - |
| DOCK_SCORE | -22.599600 | - |
| DOCK_SCORE | -15.946700 | - |
| DOCK_SCORE | -21.020500 | - |
| DOCK_SCORE | -16.985800 | - |
| DOCK_SCORE | -21.688500 | - |
| DOCK_SCORE | -21.672800 | - |
| DOCK_SCORE_INTER | -28.523900 | - |
| DOCK_SCORE_INTER | -26.953100 | - |
| DOCK_SCORE_INTER | -26.446600 | - |
| DOCK_SCORE_INTER | -24.597500 | - |
| DOCK_SCORE_INTER | -29.033300 | - |
| DOCK_SCORE_INTER | -26.103100 | - |
| DOCK_SCORE_INTER | -26.489500 | - |
| DOCK_SCORE_INTER | -43.041600 | - |
| DOCK_SCORE_INTER | -42.821200 | - |
| DOCK_SCORE_INTER | -39.163100 | - |
| DOCK_SCORE_INTER | -39.397300 | - |
| DOCK_SCORE_INTER | -25.492500 | - |
| DOCK_SCORE_INTER | -27.488700 | - |
| DOCK_SCORE_INTER | -27.330200 | - |
| DOCK_SCORE_INTER | -30.653800 | - |
| DOCK_SCORE_INTER | -22.191300 | - |
| DOCK_SCORE_INTER | -25.515100 | - |
| DOCK_SCORE_INTER | -20.953600 | - |
| DOCK_SCORE_INTER_KCAL | -6.812819 | - |
| DOCK_SCORE_INTER_KCAL | -6.437640 | - |
| DOCK_SCORE_INTER_KCAL | -6.316665 | - |
| DOCK_SCORE_INTER_KCAL | -5.875014 | - |
| DOCK_SCORE_INTER_KCAL | -6.934488 | - |
| DOCK_SCORE_INTER_KCAL | -6.234621 | - |
| DOCK_SCORE_INTER_KCAL | -6.326911 | - |
| DOCK_SCORE_INTER_KCAL | -10.280314 | - |
| DOCK_SCORE_INTER_KCAL | -10.227672 | - |
| DOCK_SCORE_INTER_KCAL | -9.353950 | - |
| DOCK_SCORE_INTER_KCAL | -9.409888 | - |
| DOCK_SCORE_INTER_KCAL | -6.088782 | - |
| DOCK_SCORE_INTER_KCAL | -6.565566 | - |
| DOCK_SCORE_INTER_KCAL | -6.527709 | - |
| DOCK_SCORE_INTER_KCAL | -7.321538 | - |
| DOCK_SCORE_INTER_KCAL | -5.300303 | - |
| DOCK_SCORE_INTER_KCAL | -6.094180 | - |
| DOCK_SCORE_INTER_KCAL | -5.004684 | - |
| DOCK_SCORE_INTER_NORM | -1.056440 | - |
| DOCK_SCORE_INTER_NORM | -0.998263 | - |
| DOCK_SCORE_INTER_NORM | -0.979504 | - |
| DOCK_SCORE_INTER_NORM | -0.911019 | - |
| DOCK_SCORE_INTER_NORM | -1.075310 | - |
| DOCK_SCORE_INTER_NORM | -0.966783 | - |
| DOCK_SCORE_INTER_NORM | -0.981092 | - |
| DOCK_SCORE_INTER_NORM | -1.594130 | - |
| DOCK_SCORE_INTER_NORM | -1.585970 | - |
| DOCK_SCORE_INTER_NORM | -1.450490 | - |
| DOCK_SCORE_INTER_NORM | -1.459160 | - |
| DOCK_SCORE_INTER_NORM | -0.944168 | - |
| DOCK_SCORE_INTER_NORM | -1.018100 | - |
| DOCK_SCORE_INTER_NORM | -1.012230 | - |
| DOCK_SCORE_INTER_NORM | -1.135320 | - |
| DOCK_SCORE_INTER_NORM | -0.821899 | - |
| DOCK_SCORE_INTER_NORM | -0.945005 | - |
| DOCK_SCORE_INTER_NORM | -0.776058 | - |
| DOCK_SCORE_INTRA | 6.549230 | - |
| DOCK_SCORE_INTRA | 3.891710 | - |
| DOCK_SCORE_INTRA | 10.457800 | - |
| DOCK_SCORE_INTRA | 6.463420 | - |
| DOCK_SCORE_INTRA | 4.850370 | - |
| DOCK_SCORE_INTRA | 3.465260 | - |
| DOCK_SCORE_INTRA | 3.929210 | - |
| DOCK_SCORE_INTRA | 8.266900 | - |
| DOCK_SCORE_INTRA | 8.820140 | - |
| DOCK_SCORE_INTRA | 6.822160 | - |
| DOCK_SCORE_INTRA | 6.134730 | - |
| DOCK_SCORE_INTRA | 0.116652 | - |
| DOCK_SCORE_INTRA | 4.889140 | - |
| DOCK_SCORE_INTRA | 11.383600 | - |
| DOCK_SCORE_INTRA | 9.633270 | - |
| DOCK_SCORE_INTRA | 5.205450 | - |
| DOCK_SCORE_INTRA | 3.826630 | - |
| DOCK_SCORE_INTRA | -0.719243 | - |
| DOCK_SCORE_INTRA_KCAL | 1.564257 | - |
| DOCK_SCORE_INTRA_KCAL | 0.929519 | - |
| DOCK_SCORE_INTRA_KCAL | 2.497804 | - |
| DOCK_SCORE_INTRA_KCAL | 1.543762 | - |
| DOCK_SCORE_INTRA_KCAL | 1.158491 | - |
| DOCK_SCORE_INTRA_KCAL | 0.827663 | - |
| DOCK_SCORE_INTRA_KCAL | 0.938476 | - |
| DOCK_SCORE_INTRA_KCAL | 1.974516 | - |
| DOCK_SCORE_INTRA_KCAL | 2.106655 | - |
| DOCK_SCORE_INTRA_KCAL | 1.629446 | - |
| DOCK_SCORE_INTRA_KCAL | 1.465256 | - |
| DOCK_SCORE_INTRA_KCAL | 0.027862 | - |
| DOCK_SCORE_INTRA_KCAL | 1.167752 | - |
| DOCK_SCORE_INTRA_KCAL | 2.718927 | - |
| DOCK_SCORE_INTRA_KCAL | 2.300868 | - |
| DOCK_SCORE_INTRA_KCAL | 1.243301 | - |
| DOCK_SCORE_INTRA_KCAL | 0.913975 | - |
| DOCK_SCORE_INTRA_KCAL | -0.171788 | - |
| DOCK_SCORE_INTRA_NORM | 0.242564 | - |
| DOCK_SCORE_INTRA_NORM | 0.144138 | - |
| DOCK_SCORE_INTRA_NORM | 0.387327 | - |
| DOCK_SCORE_INTRA_NORM | 0.239386 | - |
| DOCK_SCORE_INTRA_NORM | 0.179643 | - |
| DOCK_SCORE_INTRA_NORM | 0.128343 | - |
| DOCK_SCORE_INTRA_NORM | 0.145526 | - |
| DOCK_SCORE_INTRA_NORM | 0.306182 | - |
| DOCK_SCORE_INTRA_NORM | 0.326672 | - |
| DOCK_SCORE_INTRA_NORM | 0.252673 | - |
| DOCK_SCORE_INTRA_NORM | 0.227212 | - |
| DOCK_SCORE_INTRA_NORM | 0.004320 | - |
| DOCK_SCORE_INTRA_NORM | 0.181079 | - |
| DOCK_SCORE_INTRA_NORM | 0.421614 | - |
| DOCK_SCORE_INTRA_NORM | 0.356788 | - |
| DOCK_SCORE_INTRA_NORM | 0.192794 | - |
| DOCK_SCORE_INTRA_NORM | 0.141727 | - |
| DOCK_SCORE_INTRA_NORM | -0.026639 | - |
| DOCK_SCORE_KCAL | -5.248545 | - |
| DOCK_SCORE_KCAL | -5.508123 | - |
| DOCK_SCORE_KCAL | -3.818861 | - |
| DOCK_SCORE_KCAL | -4.331257 | - |
| DOCK_SCORE_KCAL | -5.776013 | - |
| DOCK_SCORE_KCAL | -5.406972 | - |
| DOCK_SCORE_KCAL | -5.384067 | - |
| DOCK_SCORE_KCAL | -8.305798 | - |
| DOCK_SCORE_KCAL | -8.121027 | - |
| DOCK_SCORE_KCAL | -7.724518 | - |
| DOCK_SCORE_KCAL | -7.944639 | - |
| DOCK_SCORE_KCAL | -6.060932 | - |
| DOCK_SCORE_KCAL | -5.397824 | - |
| DOCK_SCORE_KCAL | -3.808806 | - |
| DOCK_SCORE_KCAL | -5.020662 | - |
| DOCK_SCORE_KCAL | -4.056990 | - |
| DOCK_SCORE_KCAL | -5.180211 | - |
| DOCK_SCORE_KCAL | -5.176462 | - |
| DOCK_SCORE_NORM | -0.813875 | - |
| DOCK_SCORE_NORM | -0.854125 | - |
| DOCK_SCORE_NORM | -0.592177 | - |
| DOCK_SCORE_NORM | -0.671633 | - |
| DOCK_SCORE_NORM | -0.895666 | - |
| DOCK_SCORE_NORM | -0.838440 | - |
| DOCK_SCORE_NORM | -0.834888 | - |
| DOCK_SCORE_NORM | -1.287950 | - |
| DOCK_SCORE_NORM | -1.259300 | - |
| DOCK_SCORE_NORM | -1.197810 | - |
| DOCK_SCORE_NORM | -1.231950 | - |
| DOCK_SCORE_NORM | -0.939848 | - |
| DOCK_SCORE_NORM | -0.837022 | - |
| DOCK_SCORE_NORM | -0.590617 | - |
| DOCK_SCORE_NORM | -0.778537 | - |
| DOCK_SCORE_NORM | -0.629104 | - |
| DOCK_SCORE_NORM | -0.803278 | - |
| DOCK_SCORE_NORM | -0.802697 | - |
| 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 | 0.018303 | - |
| 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 | 0.000678 | - |
| 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 | 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_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_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_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 | T03_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T04_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T04_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T05_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T06_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T06_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T07_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T07_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T08_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T08_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_FILE | T12_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T13_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T14_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T14_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T18_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FORMULA | C18H16N8O | - |
| DOCK_SOURCE_FORMULA | C18H16N8O | - |
| DOCK_SOURCE_FORMULA | C18H16N8O | - |
| DOCK_SOURCE_FORMULA | C18H16N8O | - |
| DOCK_SOURCE_FORMULA | C18H16N8O | - |
| DOCK_SOURCE_FORMULA | C18H16N8O | - |
| DOCK_SOURCE_FORMULA | C18H16N8O | - |
| DOCK_SOURCE_FORMULA | C18H16N8O | - |
| DOCK_SOURCE_FORMULA | C18H16N8O | - |
| DOCK_SOURCE_FORMULA | C18H16N8O | - |
| DOCK_SOURCE_FORMULA | C18H16N8O | - |
| DOCK_SOURCE_FORMULA | C18H16N8O | - |
| DOCK_SOURCE_FORMULA | C18H16N8O | - |
| DOCK_SOURCE_FORMULA | C18H16N8O | - |
| DOCK_SOURCE_FORMULA | C18H16N8O | - |
| DOCK_SOURCE_FORMULA | C18H16N8O | - |
| DOCK_SOURCE_FORMULA | C18H16N8O | - |
| DOCK_SOURCE_FORMULA | C18H16N8O | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 27.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 27.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 27.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 27.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 27.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 27.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 27.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 27.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 27.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 27.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 27.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 27.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 27.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 27.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 27.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 27.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 27.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 27.000000 | - |
| DOCK_SOURCE_LOGP | 2.423000 | - |
| DOCK_SOURCE_LOGP | 2.423000 | - |
| DOCK_SOURCE_LOGP | 2.423000 | - |
| DOCK_SOURCE_LOGP | 2.423000 | - |
| DOCK_SOURCE_LOGP | 2.423000 | - |
| DOCK_SOURCE_LOGP | 2.423000 | - |
| DOCK_SOURCE_LOGP | 2.423000 | - |
| DOCK_SOURCE_LOGP | 2.423000 | - |
| DOCK_SOURCE_LOGP | 2.423000 | - |
| DOCK_SOURCE_LOGP | 2.423000 | - |
| DOCK_SOURCE_LOGP | 2.423000 | - |
| DOCK_SOURCE_LOGP | 2.423000 | - |
| DOCK_SOURCE_LOGP | 2.423000 | - |
| DOCK_SOURCE_LOGP | 2.423000 | - |
| DOCK_SOURCE_LOGP | 2.423000 | - |
| DOCK_SOURCE_LOGP | 2.423000 | - |
| DOCK_SOURCE_LOGP | 2.423000 | - |
| DOCK_SOURCE_LOGP | 2.423000 | - |
| DOCK_SOURCE_MW | 360.381000 | - |
| DOCK_SOURCE_MW | 360.381000 | - |
| DOCK_SOURCE_MW | 360.381000 | - |
| DOCK_SOURCE_MW | 360.381000 | - |
| DOCK_SOURCE_MW | 360.381000 | - |
| DOCK_SOURCE_MW | 360.381000 | - |
| DOCK_SOURCE_MW | 360.381000 | - |
| DOCK_SOURCE_MW | 360.381000 | - |
| DOCK_SOURCE_MW | 360.381000 | - |
| DOCK_SOURCE_MW | 360.381000 | - |
| DOCK_SOURCE_MW | 360.381000 | - |
| DOCK_SOURCE_MW | 360.381000 | - |
| DOCK_SOURCE_MW | 360.381000 | - |
| DOCK_SOURCE_MW | 360.381000 | - |
| DOCK_SOURCE_MW | 360.381000 | - |
| DOCK_SOURCE_MW | 360.381000 | - |
| DOCK_SOURCE_MW | 360.381000 | - |
| DOCK_SOURCE_MW | 360.381000 | - |
| DOCK_SOURCE_NAME | OHD_MAC_7 | - |
| DOCK_SOURCE_NAME | OHD_MAC_7 | - |
| DOCK_SOURCE_NAME | OHD_MAC_7 | - |
| DOCK_SOURCE_NAME | OHD_Leishmania_310 | - |
| DOCK_SOURCE_NAME | OHD_Leishmania_310 | - |
| DOCK_SOURCE_NAME | OHD_Leishmania_310 | - |
| DOCK_SOURCE_NAME | OHD_MAC_7 | - |
| DOCK_SOURCE_NAME | OHD_Leishmania_310 | - |
| DOCK_SOURCE_NAME | OHD_MAC_7 | - |
| DOCK_SOURCE_NAME | OHD_MAC_7 | - |
| DOCK_SOURCE_NAME | OHD_Leishmania_310 | - |
| DOCK_SOURCE_NAME | OHD_MAC_7 | - |
| DOCK_SOURCE_NAME | OHD_Leishmania_310 | - |
| DOCK_SOURCE_NAME | OHD_MAC_7 | - |
| DOCK_SOURCE_NAME | OHD_MAC_7 | - |
| DOCK_SOURCE_NAME | OHD_Leishmania_310 | - |
| DOCK_SOURCE_NAME | OHD_MAC_7 | - |
| DOCK_SOURCE_NAME | OHD_Leishmania_310 | - |
| 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_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 | 123.760000 | - |
| DOCK_SOURCE_TPSA | 123.760000 | - |
| DOCK_SOURCE_TPSA | 123.760000 | - |
| DOCK_SOURCE_TPSA | 123.760000 | - |
| DOCK_SOURCE_TPSA | 123.760000 | - |
| DOCK_SOURCE_TPSA | 123.760000 | - |
| DOCK_SOURCE_TPSA | 123.760000 | - |
| DOCK_SOURCE_TPSA | 123.760000 | - |
| DOCK_SOURCE_TPSA | 123.760000 | - |
| DOCK_SOURCE_TPSA | 123.760000 | - |
| DOCK_SOURCE_TPSA | 123.760000 | - |
| DOCK_SOURCE_TPSA | 123.760000 | - |
| DOCK_SOURCE_TPSA | 123.760000 | - |
| DOCK_SOURCE_TPSA | 123.760000 | - |
| DOCK_SOURCE_TPSA | 123.760000 | - |
| DOCK_SOURCE_TPSA | 123.760000 | - |
| DOCK_SOURCE_TPSA | 123.760000 | - |
| DOCK_SOURCE_TPSA | 123.760000 | - |
| DOCK_STRAIN_DELTA | 29.994981 | - |
| DOCK_STRAIN_DELTA | 28.492623 | - |
| DOCK_STRAIN_DELTA | 46.593669 | - |
| DOCK_STRAIN_DELTA | 40.937580 | - |
| DOCK_STRAIN_DELTA | 23.607567 | - |
| DOCK_STRAIN_DELTA | 27.253742 | - |
| DOCK_STRAIN_DELTA | 27.666340 | - |
| DOCK_STRAIN_DELTA | 37.489994 | - |
| DOCK_STRAIN_DELTA | 37.494304 | - |
| DOCK_STRAIN_DELTA | 41.212091 | - |
| DOCK_STRAIN_DELTA | 35.878494 | - |
| DOCK_STRAIN_DELTA | 22.820927 | - |
| DOCK_STRAIN_DELTA | 28.340289 | - |
| DOCK_STRAIN_DELTA | 46.698537 | - |
| DOCK_STRAIN_DELTA | 36.766575 | - |
| DOCK_STRAIN_DELTA | 21.709643 | - |
| DOCK_STRAIN_DELTA | 28.291519 | - |
| DOCK_STRAIN_DELTA | 15.889923 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_TARGET | T01 | - |
| DOCK_TARGET | T03 | - |
| DOCK_TARGET | T04 | - |
| DOCK_TARGET | T04 | - |
| DOCK_TARGET | T05 | - |
| DOCK_TARGET | T06 | - |
| DOCK_TARGET | T06 | - |
| DOCK_TARGET | T07 | - |
| DOCK_TARGET | T07 | - |
| DOCK_TARGET | T08 | - |
| DOCK_TARGET | T08 | - |
| DOCK_TARGET | T09 | - |
| DOCK_TARGET | T12 | - |
| DOCK_TARGET | T12 | - |
| DOCK_TARGET | T13 | - |
| DOCK_TARGET | T14 | - |
| DOCK_TARGET | T14 | - |
| DOCK_TARGET | T18 | - |
| EXACT_MASS | 360.1447071320001 | Da |
| FORMULA | C18H16N8O | - |
| HBA | 9 | - |
| HBD | 3 | - |
| LOGP | 2.422999999999999 | - |
| MOL_WEIGHT | 360.38100000000014 | g/mol |
| QED_SCORE | 0.35105984810132773 | - |
| ROTATABLE_BONDS | 6 | - |
| TPSA | 123.75999999999999 | 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 | |
|---|---|---|---|---|---|---|---|---|---|
| T07 | T07 | selection_import_t07 | 2 native pose available |
0.7549739333923433 | -34.7747 | 15 | 0.79 | - | Best pose |
| T08 | T08 | selection_import_t08 | 2 native pose available |
0.8698098052673956 | -32.341 | 15 | 0.79 | - | Best pose |
| T04 | T04 | selection_import_t04 | 2 native pose available |
1.3049353307334395 | -15.9888 | 14 | 0.74 | - | Best pose |
| T01 | T01 | selection_import_t01 | 1 native pose available |
1.6628478945064362 | -21.9746 | 10 | 0.48 | - | Best pose |
| T12 | T12 | selection_import_t12 | 2 native pose available |
3.0361155172718495 | -22.5996 | 15 | 0.94 | - | Best pose |
| T05 | T05 | selection_import_t05 | 1 native pose available |
3.1202537945072804 | -24.183 | 12 | 0.71 | - | Best pose |
| T06 | T06 | selection_import_t06 | 2 native pose available |
3.3132689308519394 | -22.6379 | 17 | 0.81 | - | Best pose |
| T09 | T09 | selection_import_t09 | 1 native pose available |
3.328134667714495 | -25.3759 | 12 | 0.57 | - | Best pose |
| T03 | T03 | selection_import_t03 | 1 native pose available |
4.022832904360227 | -23.0614 | 11 | 0.55 | - | Best pose |
| T18 | T18 | selection_import_t18 | 1 native pose available |
4.626933943246996 | -21.6728 | 10 | 0.77 | - | Best pose |
| T14 | T14 | selection_import_t14 | 2 native pose available |
4.830200145190352 | -16.9858 | 8 | 0.53 | - | Best pose |
| T13 | T13 | selection_import_t13 | 1 native pose available |
5.568677730743583 | -21.0205 | 15 | 0.79 | - | Best pose |
T07 — T07 2 poses · report selection_import_t07
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 24 | 0.7549739333923433 | -1.59413 | -34.7747 | 10 | 20 | 15 | 0.79 | 0.67 | 0.60 | 0.60 | - | no | geometry warning; 14 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 37.5 | Open pose |
| 317 | 0.8946384457594485 | -1.58597 | -34.0011 | 11 | 20 | 15 | 0.79 | 0.67 | 0.60 | 0.60 | - | no | geometry warning; 14 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 37.5 | Open pose |
T08 — T08 2 poses · report selection_import_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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 329 | 0.8698098052673956 | -1.45049 | -32.341 | 12 | 17 | 15 | 0.79 | 0.67 | 0.60 | 0.80 | - | no | geometry warning; 13 clashes; 5 protein contact clashes; 6 cofactor-context clashes; high strain Δ 41.2 | Open pose |
| 28 | 1.0656347282420564 | -1.45916 | -33.2626 | 11 | 19 | 16 | 0.84 | 0.67 | 0.60 | 0.80 | - | no | geometry warning; 16 clashes; 4 protein contact clashes; 8 cofactor-context clashes; high strain Δ 35.9 | Open pose |
T04 — T04 2 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 356 | 1.3049353307334395 | -0.979504 | -15.9888 | 7 | 14 | 14 | 0.74 | 0.83 | 0.80 | 0.80 | - | no | geometry warning; 15 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 46.6 | Open pose |
| 18 | 1.588420314889381 | -0.911019 | -18.1341 | 8 | 13 | 13 | 0.68 | 1.00 | 1.00 | 1.00 | - | no | geometry warning; 13 clashes; 6 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 40.9 | Open pose |
T01 — T01 1 poses · report selection_import_t01
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 422 | 1.6628478945064362 | -1.05644 | -21.9746 | 9 | 14 | 10 | 0.48 | 0.60 | 0.80 | 0.80 | - | no | geometry warning; 14 clashes; 7 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 30.0 | Open pose |
T12 — T12 2 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 20 | 3.0361155172718495 | -1.0181 | -22.5996 | 8 | 16 | 15 | 0.94 | 0.17 | 0.30 | 0.50 | - | no | geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 28.3 | Open pose |
| 317 | 5.527148258279148 | -1.01223 | -15.9467 | 14 | 19 | 15 | 0.94 | 0.17 | 0.40 | 0.40 | - | no | geometry warning; 14 clashes; 3 protein clashes; high strain Δ 46.7 | Open pose |
T05 — T05 1 poses · report selection_import_t05
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 23 | 3.1202537945072804 | -1.07531 | -24.183 | 8 | 16 | 12 | 0.71 | 0.43 | 0.50 | 0.60 | - | no | geometry warning; 17 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 23.6 | Open pose |
T06 — T06 2 poses · report selection_import_t06
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 27 | 3.3132689308519394 | -0.966783 | -22.6379 | 4 | 18 | 17 | 0.81 | 0.40 | 0.50 | 0.75 | - | no | geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 27.3 | Open pose |
| 344 | 3.624100808087315 | -0.981092 | -22.542 | 4 | 18 | 17 | 0.81 | 0.40 | 0.50 | 0.75 | - | no | geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 27.7 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 356 | 3.328134667714495 | -0.944168 | -25.3759 | 8 | 17 | 12 | 0.57 | 0.14 | 0.17 | 0.17 | - | no | geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 22.8 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 388 | 4.022832904360227 | -0.998263 | -23.0614 | 8 | 15 | 11 | 0.55 | 0.29 | 0.20 | 0.20 | - | no | geometry warning; 16 clashes; 2 protein clashes; moderate strain Δ 28.5 | Open pose |
T18 — T18 1 poses · report selection_import_t18
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 13 | 4.626933943246996 | -0.776058 | -21.6728 | 5 | 15 | 10 | 0.77 | - | - | - | - | no | geometry warning; 14 clashes; 3 protein clashes | Open pose |
T14 — T14 2 poses · report selection_import_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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 28 | 4.830200145190352 | -0.821899 | -16.9858 | 6 | 13 | 8 | 0.53 | 0.00 | 0.20 | 0.40 | - | no | geometry warning; 16 clashes; 2 protein clashes; moderate strain Δ 21.7 | Open pose |
| 345 | 4.977153414468411 | -0.945005 | -21.6885 | 10 | 15 | 9 | 0.60 | 0.17 | 0.40 | 0.40 | - | no | geometry warning; 14 clashes; 3 protein clashes; moderate strain Δ 28.3 | Open pose |
T13 — T13 1 poses · report selection_import_t13
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 317 | 5.568677730743583 | -1.13532 | -21.0205 | 16 | 22 | 15 | 0.79 | 0.78 | 0.71 | 0.71 | - | no | geometry warning; 13 clashes; 3 protein clashes; high strain Δ 36.8 | 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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