SMILES: Cc1c(C)c2c(c(C)c1O)SC[C@@](C)(c1cn(CCc3ccc(O)c(O)c3)nn1)O2
Formula: C22H25N3O4S | MW: 427.5260000000002
LogP: 3.9627600000000034 | TPSA: 100.63000000000001
HBA/HBD: 7/3 | RotB: 4
InChIKey: ZHRKWWSZAFWAJW-QFIPXVFZSA-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 | -0.900419 | - |
| DOCK_BASE_INTER_RANK | -0.920685 | - |
| DOCK_BASE_INTER_RANK | -1.253210 | - |
| DOCK_BASE_INTER_RANK | -1.017080 | - |
| DOCK_BASE_INTER_RANK | -0.880821 | - |
| DOCK_BASE_INTER_RANK | -0.818918 | - |
| DOCK_BASE_INTER_RANK | -0.791058 | - |
| DOCK_BASE_INTER_RANK | -1.026610 | - |
| DOCK_BASE_INTER_RANK | -0.771486 | - |
| DOCK_BASE_INTER_RANK | -1.367170 | - |
| DOCK_BASE_INTER_RANK | -0.816328 | - |
| DOCK_BASE_INTER_RANK | -1.001860 | - |
| DOCK_BASE_INTER_RANK | -1.117760 | - |
| DOCK_BASE_INTER_RANK | -0.894167 | - |
| DOCK_BASE_INTER_RANK | -0.951242 | - |
| DOCK_BASE_INTER_RANK | -0.994655 | - |
| DOCK_BASE_INTER_RANK | -1.202930 | - |
| DOCK_BASE_INTER_RANK | -1.036050 | - |
| 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 | 11.000000 | - |
| DOCK_CLASH_COUNT | 12.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CLASH_COUNT | 12.000000 | - |
| DOCK_CLASH_COUNT | 15.000000 | - |
| DOCK_CLASH_COUNT | 14.000000 | - |
| DOCK_CLASH_COUNT | 11.000000 | - |
| DOCK_CLASH_COUNT | 14.000000 | - |
| DOCK_CLASH_COUNT | 11.000000 | - |
| DOCK_CLASH_COUNT | 12.000000 | - |
| DOCK_CLASH_COUNT | 12.000000 | - |
| DOCK_CLASH_COUNT | 11.000000 | - |
| DOCK_CLASH_COUNT | 14.000000 | - |
| DOCK_CLASH_COUNT | 12.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CONTACT_COUNT | 18.000000 | - |
| DOCK_CONTACT_COUNT | 16.000000 | - |
| DOCK_CONTACT_COUNT | 17.000000 | - |
| DOCK_CONTACT_COUNT | 10.000000 | - |
| DOCK_CONTACT_COUNT | 13.000000 | - |
| DOCK_CONTACT_COUNT | 19.000000 | - |
| DOCK_CONTACT_COUNT | 19.000000 | - |
| DOCK_CONTACT_COUNT | 16.000000 | - |
| DOCK_CONTACT_COUNT | 21.000000 | - |
| DOCK_CONTACT_COUNT | 19.000000 | - |
| DOCK_CONTACT_COUNT | 12.000000 | - |
| DOCK_CONTACT_COUNT | 13.000000 | - |
| DOCK_CONTACT_COUNT | 11.000000 | - |
| DOCK_CONTACT_COUNT | 20.000000 | - |
| DOCK_CONTACT_COUNT | 17.000000 | - |
| DOCK_CONTACT_COUNT | 16.000000 | - |
| DOCK_CONTACT_COUNT | 17.000000 | - |
| DOCK_CONTACT_COUNT | 15.000000 | - |
| DOCK_EXPERIMENT | T07 | - |
| DOCK_EXPERIMENT | T12 | - |
| DOCK_EXPERIMENT | T01 | - |
| DOCK_EXPERIMENT | T15 | - |
| DOCK_EXPERIMENT | T08 | - |
| DOCK_EXPERIMENT | T07 | - |
| DOCK_EXPERIMENT | T15 | - |
| DOCK_EXPERIMENT | T11 | - |
| DOCK_EXPERIMENT | T12 | - |
| DOCK_EXPERIMENT | T17 | - |
| DOCK_EXPERIMENT | T08 | - |
| DOCK_EXPERIMENT | T11 | - |
| DOCK_EXPERIMENT | T16 | - |
| DOCK_EXPERIMENT | T02 | - |
| DOCK_EXPERIMENT | T14 | - |
| DOCK_EXPERIMENT | T09 | - |
| DOCK_EXPERIMENT | T10 | - |
| DOCK_EXPERIMENT | T13 | - |
| DOCK_EXPERIMENT_ID | 14 | - |
| DOCK_EXPERIMENT_ID | 8 | - |
| DOCK_EXPERIMENT_ID | 11 | - |
| DOCK_EXPERIMENT_ID | 8 | - |
| DOCK_EXPERIMENT_ID | 12 | - |
| DOCK_EXPERIMENT_ID | 9 | - |
| DOCK_EXPERIMENT_ID | 10 | - |
| DOCK_EXPERIMENT_ID | 15 | - |
| DOCK_EXPERIMENT_ID | 1 | - |
| DOCK_EXPERIMENT_ID | 13 | - |
| DOCK_EXPERIMENT_ID | 17 | - |
| DOCK_EXPERIMENT_ID | 12 | - |
| DOCK_EXPERIMENT_ID | 11 | - |
| DOCK_EXPERIMENT_ID | 15 | - |
| DOCK_EXPERIMENT_ID | 7 | - |
| DOCK_EXPERIMENT_ID | 16 | - |
| DOCK_EXPERIMENT_ID | 2 | - |
| DOCK_EXPERIMENT_ID | 7 | - |
| DOCK_FINAL_RANK | 1.629951 | - |
| DOCK_FINAL_RANK | 3.422133 | - |
| DOCK_FINAL_RANK | 2.501462 | - |
| DOCK_FINAL_RANK | 4.612847 | - |
| DOCK_FINAL_RANK | 3.225467 | - |
| DOCK_FINAL_RANK | 1.907698 | - |
| DOCK_FINAL_RANK | 3.711703 | - |
| DOCK_FINAL_RANK | 2.774188 | - |
| DOCK_FINAL_RANK | 0.850499 | - |
| DOCK_FINAL_RANK | 3.838573 | - |
| DOCK_FINAL_RANK | 2.867821 | - |
| DOCK_FINAL_RANK | 1.970755 | - |
| DOCK_FINAL_RANK | 1.949077 | - |
| DOCK_FINAL_RANK | 2.750339 | - |
| DOCK_FINAL_RANK | 0.601421 | - |
| DOCK_FINAL_RANK | 4.383390 | - |
| DOCK_FINAL_RANK | 1.308353 | - |
| DOCK_FINAL_RANK | 2.866702 | - |
| 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:ALA10 | 1 | - |
| DOCK_IFP::A:ALA111 | 1 | - |
| DOCK_IFP::A:ALA143 | 1 | - |
| DOCK_IFP::A:ALA15 | 1 | - |
| DOCK_IFP::A:ALA209 | 1 | - |
| DOCK_IFP::A:ALA284 | 1 | - |
| DOCK_IFP::A:ALA365 | 1 | - |
| DOCK_IFP::A:ALA67 | 1 | - |
| DOCK_IFP::A:ALA90 | 1 | - |
| DOCK_IFP::A:ALA90 | 1 | - |
| DOCK_IFP::A:ARG116 | 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:ARG140 | 1 | - |
| DOCK_IFP::A:ARG144 | 1 | - |
| DOCK_IFP::A:ARG144 | 1 | - |
| DOCK_IFP::A:ARG144 | 1 | - |
| DOCK_IFP::A:ARG154 | 1 | - |
| DOCK_IFP::A:ARG242 | 1 | - |
| DOCK_IFP::A:ARG277 | 1 | - |
| DOCK_IFP::A:ARG287 | 1 | - |
| DOCK_IFP::A:ARG337 | 1 | - |
| DOCK_IFP::A:ASN106 | 1 | - |
| DOCK_IFP::A:ASN106 | 1 | - |
| DOCK_IFP::A:ASN106 | 1 | - |
| DOCK_IFP::A:ASN112 | 1 | - |
| DOCK_IFP::A:ASN65 | 1 | - |
| DOCK_IFP::A:ASN91 | 1 | - |
| DOCK_IFP::A:ASP13 | 1 | - |
| DOCK_IFP::A:ASP161 | 1 | - |
| DOCK_IFP::A:ASP161 | 1 | - |
| DOCK_IFP::A:ASP161 | 1 | - |
| DOCK_IFP::A:ASP161 | 1 | - |
| DOCK_IFP::A:ASP22 | 1 | - |
| DOCK_IFP::A:ASP22 | 1 | - |
| DOCK_IFP::A:ASP243 | 1 | - |
| DOCK_IFP::A:ASP385 | 1 | - |
| DOCK_IFP::A:ASP47 | 1 | - |
| DOCK_IFP::A:CYS168 | 1 | - |
| DOCK_IFP::A:CYS168 | 1 | - |
| DOCK_IFP::A:CYS168 | 1 | - |
| DOCK_IFP::A:CYS168 | 1 | - |
| DOCK_IFP::A:CYS72 | 1 | - |
| DOCK_IFP::A:GLN104 | 1 | - |
| DOCK_IFP::A:GLN104 | 1 | - |
| DOCK_IFP::A:GLN220 | 1 | - |
| DOCK_IFP::A:GLN220 | 1 | - |
| DOCK_IFP::A:GLN36 | 1 | - |
| DOCK_IFP::A:GLU192 | 1 | - |
| DOCK_IFP::A:GLU192 | 1 | - |
| DOCK_IFP::A:GLU274 | 1 | - |
| DOCK_IFP::A:GLU31 | 1 | - |
| DOCK_IFP::A:GLU31 | 1 | - |
| DOCK_IFP::A:GLU384 | 1 | - |
| DOCK_IFP::A:GLY191 | 1 | - |
| DOCK_IFP::A:GLY191 | 1 | - |
| DOCK_IFP::A:GLY195 | 1 | - |
| DOCK_IFP::A:GLY196 | 1 | - |
| DOCK_IFP::A:GLY197 | 1 | - |
| DOCK_IFP::A:GLY205 | 1 | - |
| DOCK_IFP::A:GLY205 | 1 | - |
| DOCK_IFP::A:GLY21 | 1 | - |
| DOCK_IFP::A:GLY21 | 1 | - |
| DOCK_IFP::A:GLY214 | 1 | - |
| DOCK_IFP::A:GLY215 | 1 | - |
| DOCK_IFP::A:GLY236 | 1 | - |
| DOCK_IFP::A:GLY237 | 1 | - |
| DOCK_IFP::A:GLY276 | 1 | - |
| DOCK_IFP::A:GLY286 | 1 | - |
| DOCK_IFP::A:GLY73 | 1 | - |
| DOCK_IFP::A:GLY75 | 1 | - |
| DOCK_IFP::A:GLY77 | 1 | - |
| DOCK_IFP::A:HIS105 | 1 | - |
| DOCK_IFP::A:HIS105 | 1 | - |
| DOCK_IFP::A:HIS105 | 1 | - |
| DOCK_IFP::A:HIS14 | 1 | - |
| DOCK_IFP::A:HIS141 | 1 | - |
| DOCK_IFP::A:HIS141 | 1 | - |
| DOCK_IFP::A:HIS141 | 1 | - |
| DOCK_IFP::A:HIS144 | 1 | - |
| DOCK_IFP::A:HIS144 | 1 | - |
| DOCK_IFP::A:HIS197 | 1 | - |
| DOCK_IFP::A:HIS222 | 1 | - |
| DOCK_IFP::A:HIS222 | 1 | - |
| DOCK_IFP::A:ILE115 | 1 | - |
| DOCK_IFP::A:ILE199 | 1 | - |
| DOCK_IFP::A:ILE285 | 1 | - |
| DOCK_IFP::A:ILE61 | 1 | - |
| DOCK_IFP::A:ILE61 | 1 | - |
| DOCK_IFP::A:ILE76 | 1 | - |
| DOCK_IFP::A:ILE8 | 1 | - |
| DOCK_IFP::A:ILE8 | 1 | - |
| DOCK_IFP::A:LEU101 | 1 | - |
| DOCK_IFP::A:LEU194 | 1 | - |
| DOCK_IFP::A:LEU194 | 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:LEU23 | 1 | - |
| DOCK_IFP::A:LEU23 | 1 | - |
| DOCK_IFP::A:LEU332 | 1 | - |
| DOCK_IFP::A:LEU334 | 1 | - |
| DOCK_IFP::A:LEU339 | 1 | - |
| DOCK_IFP::A:LEU382 | 1 | - |
| DOCK_IFP::A:LEU68 | 1 | - |
| DOCK_IFP::A:LEU68 | 1 | - |
| DOCK_IFP::A:LYS169 | 1 | - |
| DOCK_IFP::A:LYS211 | 1 | - |
| DOCK_IFP::A:LYS220 | 1 | - |
| DOCK_IFP::A:LYS220 | 1 | - |
| DOCK_IFP::A:LYS51 | 1 | - |
| DOCK_IFP::A:LYS69 | 1 | - |
| DOCK_IFP::A:LYS89 | 1 | - |
| DOCK_IFP::A:LYS93 | 1 | - |
| DOCK_IFP::A:MET101 | 1 | - |
| DOCK_IFP::A:MET101 | 1 | - |
| DOCK_IFP::A:MET163 | 1 | - |
| DOCK_IFP::A:MET169 | 1 | - |
| DOCK_IFP::A:MET169 | 1 | - |
| DOCK_IFP::A:MET169 | 1 | - |
| DOCK_IFP::A:MET213 | 1 | - |
| DOCK_IFP::A:MET213 | 1 | - |
| DOCK_IFP::A:MET213 | 1 | - |
| DOCK_IFP::A:MET333 | 1 | - |
| DOCK_IFP::A:MET386 | 1 | - |
| DOCK_IFP::A:NAP201 | 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:PHE170 | 1 | - |
| DOCK_IFP::A:PHE171 | 1 | - |
| DOCK_IFP::A:PHE171 | 1 | - |
| DOCK_IFP::A:PHE171 | 1 | - |
| DOCK_IFP::A:PHE171 | 1 | - |
| DOCK_IFP::A:PHE189 | 1 | - |
| DOCK_IFP::A:PHE189 | 1 | - |
| DOCK_IFP::A:PHE190 | 1 | - |
| DOCK_IFP::A:PHE190 | 1 | - |
| DOCK_IFP::A:PHE198 | 1 | - |
| DOCK_IFP::A:PHE230 | 1 | - |
| DOCK_IFP::A:PHE238 | 1 | - |
| DOCK_IFP::A:PHE32 | 1 | - |
| DOCK_IFP::A:PHE32 | 1 | - |
| DOCK_IFP::A:PHE35 | 1 | - |
| DOCK_IFP::A:PHE35 | 1 | - |
| DOCK_IFP::A:PHE383 | 1 | - |
| DOCK_IFP::A:PHE74 | 1 | - |
| DOCK_IFP::A:PHE97 | 1 | - |
| DOCK_IFP::A:PHE97 | 1 | - |
| DOCK_IFP::A:PHE97 | 1 | - |
| DOCK_IFP::A:PHE97 | 1 | - |
| DOCK_IFP::A:PRO113 | 1 | - |
| DOCK_IFP::A:PRO187 | 1 | - |
| DOCK_IFP::A:PRO210 | 1 | - |
| DOCK_IFP::A:PRO210 | 1 | - |
| DOCK_IFP::A:PRO210 | 1 | - |
| DOCK_IFP::A:PRO210 | 1 | - |
| DOCK_IFP::A:PRO212 | 1 | - |
| DOCK_IFP::A:PRO213 | 1 | - |
| DOCK_IFP::A:PRO27 | 1 | - |
| DOCK_IFP::A:PRO275 | 1 | - |
| DOCK_IFP::A:PRO338 | 1 | - |
| DOCK_IFP::A:PRO62 | 1 | - |
| DOCK_IFP::A:PRO99 | 1 | - |
| DOCK_IFP::A:SER200 | 1 | - |
| DOCK_IFP::A:SER200 | 1 | - |
| DOCK_IFP::A:SER282 | 1 | - |
| DOCK_IFP::A:SER364 | 1 | - |
| DOCK_IFP::A:SER60 | 1 | - |
| DOCK_IFP::A:SER60 | 1 | - |
| DOCK_IFP::A:SER95 | 1 | - |
| DOCK_IFP::A:THR137 | 1 | - |
| DOCK_IFP::A:THR241 | 1 | - |
| DOCK_IFP::A:THR57 | 1 | - |
| DOCK_IFP::A:THR57 | 1 | - |
| DOCK_IFP::A:THR71 | 1 | - |
| DOCK_IFP::A:THR71 | 1 | - |
| DOCK_IFP::A:THR74 | 1 | - |
| DOCK_IFP::A:TRP221 | 1 | - |
| DOCK_IFP::A:TRP221 | 1 | - |
| DOCK_IFP::A:TRP221 | 1 | - |
| DOCK_IFP::A:TRP221 | 1 | - |
| DOCK_IFP::A:TRP92 | 1 | - |
| DOCK_IFP::A:TYR122 | 1 | - |
| DOCK_IFP::A:TYR122 | 1 | - |
| DOCK_IFP::A:TYR174 | 1 | - |
| DOCK_IFP::A:TYR174 | 1 | - |
| DOCK_IFP::A:TYR174 | 1 | - |
| DOCK_IFP::A:TYR174 | 1 | - |
| DOCK_IFP::A:TYR221 | 1 | - |
| DOCK_IFP::A:TYR389 | 1 | - |
| DOCK_IFP::A:TYR49 | 1 | - |
| DOCK_IFP::A:TYR97 | 1 | - |
| DOCK_IFP::A:TYR97 | 1 | - |
| DOCK_IFP::A:TYR98 | 1 | - |
| DOCK_IFP::A:VAL116 | 1 | - |
| DOCK_IFP::A:VAL116 | 1 | - |
| DOCK_IFP::A:VAL187 | 1 | - |
| DOCK_IFP::A:VAL188 | 1 | - |
| DOCK_IFP::A:VAL188 | 1 | - |
| DOCK_IFP::A:VAL206 | 1 | - |
| DOCK_IFP::A:VAL206 | 1 | - |
| DOCK_IFP::A:VAL206 | 1 | - |
| DOCK_IFP::A:VAL206 | 1 | - |
| DOCK_IFP::A:VAL221 | 1 | - |
| DOCK_IFP::A:VAL221 | 1 | - |
| DOCK_IFP::A:VAL336 | 1 | - |
| DOCK_IFP::A:VAL366 | 1 | - |
| DOCK_IFP::A:VAL88 | 1 | - |
| DOCK_IFP::A:VAL9 | 1 | - |
| DOCK_IFP::A:VAL9 | 1 | - |
| DOCK_IFP::B:ALA244 | 1 | - |
| DOCK_IFP::B:ALA244 | 1 | - |
| DOCK_IFP::B:ALA32 | 1 | - |
| DOCK_IFP::B:ARG116 | 1 | - |
| DOCK_IFP::B:ARG116 | 1 | - |
| DOCK_IFP::B:ARG46 | 1 | - |
| DOCK_IFP::B:ARG48 | 1 | - |
| DOCK_IFP::B:ARG74 | 1 | - |
| DOCK_IFP::B:ARG74 | 1 | - |
| DOCK_IFP::B:ASN245 | 1 | - |
| DOCK_IFP::B:ASN245 | 1 | - |
| DOCK_IFP::B:ASP13 | 1 | - |
| DOCK_IFP::B:ASP13 | 1 | - |
| DOCK_IFP::B:ASP52 | 1 | - |
| DOCK_IFP::B:ASP71 | 1 | - |
| DOCK_IFP::B:ASP71 | 1 | - |
| DOCK_IFP::B:CYS72 | 1 | - |
| DOCK_IFP::B:CYS72 | 1 | - |
| DOCK_IFP::B:GLY214 | 1 | - |
| DOCK_IFP::B:GLY214 | 1 | - |
| DOCK_IFP::B:GLY215 | 1 | - |
| DOCK_IFP::B:GLY215 | 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:LEU94 | 1 | - |
| DOCK_IFP::B:LYS211 | 1 | - |
| DOCK_IFP::B:LYS211 | 1 | - |
| DOCK_IFP::B:MET53 | 1 | - |
| DOCK_IFP::B:MET70 | 1 | - |
| DOCK_IFP::B:MET70 | 1 | - |
| DOCK_IFP::B:MET78 | 1 | - |
| DOCK_IFP::B:MET78 | 1 | - |
| DOCK_IFP::B:PHE56 | 1 | - |
| DOCK_IFP::B:PRO212 | 1 | - |
| DOCK_IFP::B:PRO212 | 1 | - |
| DOCK_IFP::B:PRO213 | 1 | - |
| DOCK_IFP::B:PRO213 | 1 | - |
| DOCK_IFP::B:PRO50 | 1 | - |
| DOCK_IFP::B:PRO88 | 1 | - |
| DOCK_IFP::B:SER44 | 1 | - |
| DOCK_IFP::B:SER74 | 1 | - |
| DOCK_IFP::B:SER74 | 1 | - |
| DOCK_IFP::B:SER86 | 1 | - |
| DOCK_IFP::B:THR83 | 1 | - |
| DOCK_IFP::B:TRP47 | 1 | - |
| DOCK_IFP::B:TYR408 | 1 | - |
| DOCK_IFP::B:TYR49 | 1 | - |
| DOCK_IFP::B:TYR49 | 1 | - |
| DOCK_IFP::B:VAL156 | 1 | - |
| DOCK_IFP::B:VAL49 | 1 | - |
| DOCK_IFP::B:VAL87 | 1 | - |
| DOCK_IFP::D:HIS267 | 1 | - |
| DOCK_IFP::D:HIS267 | 1 | - |
| DOCK_IFP::D:HIS267 | 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 | 0.610364 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610149 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610157 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610180 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610151 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610134 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610252 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610088 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610157 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610144 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610098 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610212 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610174 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610149 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610094 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610219 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610159 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610189 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_PRE_RANK | 1.946107 | - |
| DOCK_PRE_RANK | 2.838651 | - |
| DOCK_PRE_RANK | 1.863886 | - |
| DOCK_PRE_RANK | 1.586181 | - |
| DOCK_PRE_RANK | 2.754929 | - |
| DOCK_PRE_RANK | 4.585141 | - |
| DOCK_PRE_RANK | 3.692809 | - |
| DOCK_PRE_RANK | 3.198664 | - |
| DOCK_PRE_RANK | 1.924626 | - |
| DOCK_PRE_RANK | 3.383769 | - |
| DOCK_PRE_RANK | 1.278474 | - |
| DOCK_PRE_RANK | 2.721427 | - |
| DOCK_PRE_RANK | 0.579533 | - |
| DOCK_PRE_RANK | 0.821145 | - |
| DOCK_PRE_RANK | 2.823843 | - |
| DOCK_PRE_RANK | 2.482568 | - |
| DOCK_PRE_RANK | 3.797403 | - |
| DOCK_PRE_RANK | 4.348201 | - |
| DOCK_PRIMARY_POSE_ID | 9072 | - |
| DOCK_PRIMARY_POSE_ID | 8299 | - |
| DOCK_PRIMARY_POSE_ID | 309 | - |
| DOCK_PRIMARY_POSE_ID | 4303 | - |
| DOCK_PRIMARY_POSE_ID | 10501 | - |
| DOCK_PRIMARY_POSE_ID | 11101 | - |
| DOCK_PRIMARY_POSE_ID | 4985 | - |
| DOCK_PRIMARY_POSE_ID | 7002 | - |
| DOCK_PRIMARY_POSE_ID | 957 | - |
| DOCK_PRIMARY_POSE_ID | 7642 | - |
| DOCK_PRIMARY_POSE_ID | 5615 | - |
| DOCK_PRIMARY_POSE_ID | 6261 | - |
| DOCK_PRIMARY_POSE_ID | 9858 | - |
| 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_t09 | - |
| DOCK_REPORT_ID | selection_import_t13 | - |
| DOCK_REPORT_ID | selection_import_t10 | - |
| DOCK_REPORT_ID | selection_import_t07 | - |
| DOCK_REPORT_ID | selection_import_t02 | - |
| DOCK_REPORT_ID | selection_import_t16 | - |
| DOCK_REPORT_ID | selection_import_t14 | - |
| DOCK_REPORT_ID | selection_import_t11 | - |
| DOCK_REPORT_ID | selection_import_t08 | - |
| DOCK_REPORT_ID | selection_import_t12 | - |
| DOCK_REPORT_ID | selection_import_t17 | - |
| DOCK_REPORT_ID | selection_import_t15 | - |
| DOCK_REPORT_ID | selection_import_t11 | - |
| DOCK_REPORT_ID | selection_import_t07 | - |
| DOCK_REPORT_ID | selection_import_t08 | - |
| DOCK_REPORT_ID | selection_import_t01 | - |
| DOCK_REPORT_ID | selection_import_t15 | - |
| DOCK_REPORT_ID | selection_import_t12 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA10;A:ASN65;A:ASP22;A:GLN36;A:GLU31;A:GLY21;A:ILE115;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206;D:HIS267 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:THR74;A:TYR49 | - |
| 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:ARG140;A:ARG144;A:ASN106;A:GLN104;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;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:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TRP221;A:TYR174;A:TYR98;A:VAL206 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206;D:HIS267 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:LYS220;A:MET163;A:MET169;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206;D:HIS267 | - |
| DOCK_RESIDUE_CONTACTS | A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:THR71;A:VAL188;A:VAL221 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA284;A:ALA365;A:ARG287;A:GLY195;A:GLY196;A:GLY197;A:GLY286;A:ILE199;A:ILE285;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER200;A:SER364;A:TYR221;A:VAL366 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:VAL116;A:VAL9 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA209;A:ALA90;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:LYS93;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:VAL88 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA111;A:ALA67;A:ALA90;A:ARG154;A:ARG277;A:ASN112;A:GLU274;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS169;A:LYS69;A:PHE170;A:PHE238;A:PRO113;A:PRO275;A:SER200;A:TYR389 | - |
| DOCK_RESIDUE_CONTACTS | B:ALA244;B:ARG74;B:ASN245;B:ASP71;B:GLY214;B:GLY215;B:LYS211;B:MET70;B:PRO212;B:PRO213 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG140;A:ARG144;A:ASN106;A:GLN104;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;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 | B:ALA244;B:ARG74;B:ASN245;B:ASP71;B:GLY214;B:GLY215;B:LYS211;B:MET70;B:PRO212;B:PRO213;B:TYR408 | - |
| DOCK_RESIDUE_CONTACTS | A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PRO50;B:PRO88;B:SER44;B:SER86;B:THR83;B:TRP47;B:VAL156;B:VAL49;B:VAL87 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA143;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:THR71;A:VAL187;A:VAL188;A:VAL221 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CSc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CSc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CSc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CSc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CSc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CSc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CSc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CSc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CSc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CSc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CSc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CSc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CSc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CSc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CSc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CSc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CSc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CSc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCORE | -29.910400 | - |
| DOCK_SCORE | -26.429800 | - |
| DOCK_SCORE | -21.638400 | - |
| DOCK_SCORE | -34.817400 | - |
| DOCK_SCORE | -33.940700 | - |
| DOCK_SCORE | -34.136000 | - |
| DOCK_SCORE | -27.480400 | - |
| DOCK_SCORE | -25.254800 | - |
| DOCK_SCORE | -21.979200 | - |
| DOCK_SCORE | -19.445500 | - |
| DOCK_SCORE | -28.624000 | - |
| DOCK_SCORE | -29.226500 | - |
| DOCK_SCORE | -25.472200 | - |
| DOCK_SCORE | -21.382400 | - |
| DOCK_SCORE | -20.244500 | - |
| DOCK_SCORE | -23.378900 | - |
| DOCK_SCORE | -20.545400 | - |
| DOCK_SCORE | -20.990500 | - |
| DOCK_SCORE_INTER | -33.532900 | - |
| DOCK_SCORE_INTER | -27.620500 | - |
| DOCK_SCORE_INTER | -24.489800 | - |
| DOCK_SCORE_INTER | -27.012600 | - |
| DOCK_SCORE_INTER | -30.055800 | - |
| DOCK_SCORE_INTER | -26.424600 | - |
| DOCK_SCORE_INTER | -37.596400 | - |
| DOCK_SCORE_INTER | -29.839700 | - |
| DOCK_SCORE_INTER | -41.015100 | - |
| DOCK_SCORE_INTER | -23.731700 | - |
| DOCK_SCORE_INTER | -31.081400 | - |
| DOCK_SCORE_INTER | -24.567500 | - |
| DOCK_SCORE_INTER | -23.144600 | - |
| DOCK_SCORE_INTER | -30.512300 | - |
| DOCK_SCORE_INTER | -36.087900 | - |
| DOCK_SCORE_INTER | -28.537300 | - |
| DOCK_SCORE_INTER | -30.798300 | - |
| DOCK_SCORE_INTER | -26.825000 | - |
| DOCK_SCORE_INTER_KCAL | -6.407044 | - |
| DOCK_SCORE_INTER_KCAL | -6.816020 | - |
| DOCK_SCORE_INTER_KCAL | -5.849291 | - |
| DOCK_SCORE_INTER_KCAL | -6.311410 | - |
| DOCK_SCORE_INTER_KCAL | -8.619451 | - |
| DOCK_SCORE_INTER_KCAL | -9.796293 | - |
| DOCK_SCORE_INTER_KCAL | -6.451851 | - |
| DOCK_SCORE_INTER_KCAL | -7.287741 | - |
| DOCK_SCORE_INTER_KCAL | -8.009199 | - |
| DOCK_SCORE_INTER_KCAL | -7.423668 | - |
| DOCK_SCORE_INTER_KCAL | -6.597046 | - |
| DOCK_SCORE_INTER_KCAL | -7.178708 | - |
| DOCK_SCORE_INTER_KCAL | -8.979750 | - |
| DOCK_SCORE_INTER_KCAL | -7.127093 | - |
| DOCK_SCORE_INTER_KCAL | -5.867849 | - |
| DOCK_SCORE_INTER_KCAL | -5.527995 | - |
| DOCK_SCORE_INTER_KCAL | -7.356051 | - |
| DOCK_SCORE_INTER_KCAL | -5.668222 | - |
| DOCK_SCORE_INTER_NORM | -1.202930 | - |
| DOCK_SCORE_INTER_NORM | -1.117760 | - |
| DOCK_SCORE_INTER_NORM | -1.017080 | - |
| DOCK_SCORE_INTER_NORM | -0.818918 | - |
| DOCK_SCORE_INTER_NORM | -0.900419 | - |
| DOCK_SCORE_INTER_NORM | -0.816328 | - |
| DOCK_SCORE_INTER_NORM | -0.951242 | - |
| DOCK_SCORE_INTER_NORM | -0.894167 | - |
| DOCK_SCORE_INTER_NORM | -1.026610 | - |
| DOCK_SCORE_INTER_NORM | -0.771486 | - |
| DOCK_SCORE_INTER_NORM | -0.994655 | - |
| DOCK_SCORE_INTER_NORM | -1.253210 | - |
| DOCK_SCORE_INTER_NORM | -1.001860 | - |
| DOCK_SCORE_INTER_NORM | -1.036050 | - |
| DOCK_SCORE_INTER_NORM | -0.920685 | - |
| DOCK_SCORE_INTER_NORM | -1.367170 | - |
| DOCK_SCORE_INTER_NORM | -0.791058 | - |
| DOCK_SCORE_INTER_NORM | -0.880821 | - |
| DOCK_SCORE_INTRA | 6.558080 | - |
| DOCK_SCORE_INTRA | 1.888330 | - |
| DOCK_SCORE_INTRA | 2.779000 | - |
| DOCK_SCORE_INTRA | 4.241620 | - |
| DOCK_SCORE_INTRA | 5.186560 | - |
| DOCK_SCORE_INTRA | 5.042240 | - |
| DOCK_SCORE_INTRA | 3.493550 | - |
| DOCK_SCORE_INTRA | 1.951880 | - |
| DOCK_SCORE_INTRA | 7.074300 | - |
| DOCK_SCORE_INTRA | 0.582723 | - |
| DOCK_SCORE_INTRA | 5.122020 | - |
| DOCK_SCORE_INTRA | 2.599180 | - |
| DOCK_SCORE_INTRA | 1.571730 | - |
| DOCK_SCORE_INTRA | 3.487250 | - |
| DOCK_SCORE_INTRA | 3.601060 | - |
| DOCK_SCORE_INTRA | 3.622500 | - |
| DOCK_SCORE_INTRA | 4.584880 | - |
| DOCK_SCORE_INTRA | 4.583580 | - |
| DOCK_SCORE_INTRA_KCAL | 0.451020 | - |
| DOCK_SCORE_INTRA_KCAL | 1.095080 | - |
| DOCK_SCORE_INTRA_KCAL | 0.832916 | - |
| DOCK_SCORE_INTRA_KCAL | 1.094770 | - |
| DOCK_SCORE_INTRA_KCAL | 0.620804 | - |
| DOCK_SCORE_INTRA_KCAL | 1.013094 | - |
| DOCK_SCORE_INTRA_KCAL | 1.689668 | - |
| DOCK_SCORE_INTRA_KCAL | 1.566371 | - |
| DOCK_SCORE_INTRA_KCAL | 0.663753 | - |
| DOCK_SCORE_INTRA_KCAL | 0.139181 | - |
| DOCK_SCORE_INTRA_KCAL | 0.834420 | - |
| DOCK_SCORE_INTRA_KCAL | 0.466199 | - |
| DOCK_SCORE_INTRA_KCAL | 1.238789 | - |
| DOCK_SCORE_INTRA_KCAL | 1.223374 | - |
| DOCK_SCORE_INTRA_KCAL | 0.865220 | - |
| DOCK_SCORE_INTRA_KCAL | 0.375401 | - |
| DOCK_SCORE_INTRA_KCAL | 0.860099 | - |
| DOCK_SCORE_INTRA_KCAL | 1.204319 | - |
| DOCK_SCORE_INTRA_NORM | 0.120035 | - |
| DOCK_SCORE_INTRA_NORM | 0.062944 | - |
| DOCK_SCORE_INTRA_NORM | 0.019424 | - |
| DOCK_SCORE_INTRA_NORM | 0.116452 | - |
| DOCK_SCORE_INTRA_NORM | 0.172885 | - |
| DOCK_SCORE_INTRA_NORM | 0.052391 | - |
| DOCK_SCORE_INTRA_NORM | 0.168075 | - |
| DOCK_SCORE_INTRA_NORM | 0.120750 | - |
| DOCK_SCORE_INTRA_NORM | 0.086639 | - |
| DOCK_SCORE_INTRA_NORM | 0.116242 | - |
| DOCK_SCORE_INTRA_NORM | 0.152829 | - |
| DOCK_SCORE_INTRA_NORM | 0.092633 | - |
| DOCK_SCORE_INTRA_NORM | 0.218603 | - |
| DOCK_SCORE_INTRA_NORM | 0.065063 | - |
| DOCK_SCORE_INTRA_NORM | 0.235810 | - |
| DOCK_SCORE_INTRA_NORM | 0.141387 | - |
| DOCK_SCORE_INTRA_NORM | 0.170734 | - |
| DOCK_SCORE_INTRA_NORM | 0.152786 | - |
| DOCK_SCORE_KCAL | -6.032008 | - |
| DOCK_SCORE_KCAL | -8.106600 | - |
| DOCK_SCORE_KCAL | -6.083933 | - |
| DOCK_SCORE_KCAL | -4.835318 | - |
| DOCK_SCORE_KCAL | -5.583957 | - |
| DOCK_SCORE_KCAL | -5.107101 | - |
| DOCK_SCORE_KCAL | -7.143979 | - |
| DOCK_SCORE_KCAL | -4.907187 | - |
| DOCK_SCORE_KCAL | -6.980633 | - |
| DOCK_SCORE_KCAL | -6.312652 | - |
| DOCK_SCORE_KCAL | -5.013497 | - |
| DOCK_SCORE_KCAL | -5.249644 | - |
| DOCK_SCORE_KCAL | -6.836728 | - |
| DOCK_SCORE_KCAL | -8.153247 | - |
| DOCK_SCORE_KCAL | -4.644480 | - |
| DOCK_SCORE_KCAL | -6.563584 | - |
| DOCK_SCORE_KCAL | -5.168245 | - |
| DOCK_SCORE_KCAL | -8.315997 | - |
| DOCK_SCORE_NORM | -1.131360 | - |
| DOCK_SCORE_NORM | -0.974218 | - |
| DOCK_SCORE_NORM | -0.674816 | - |
| DOCK_SCORE_NORM | -0.849073 | - |
| DOCK_SCORE_NORM | -0.954134 | - |
| DOCK_SCORE_NORM | -1.137870 | - |
| DOCK_SCORE_NORM | -0.841826 | - |
| DOCK_SCORE_NORM | -0.732640 | - |
| DOCK_SCORE_NORM | -0.712746 | - |
| DOCK_SCORE_NORM | -1.160580 | - |
| DOCK_SCORE_NORM | -0.779297 | - |
| DOCK_SCORE_NORM | -0.997014 | - |
| DOCK_SCORE_NORM | -0.880995 | - |
| DOCK_SCORE_NORM | -0.916013 | - |
| DOCK_SCORE_NORM | -0.648184 | - |
| DOCK_SCORE_NORM | -0.699684 | - |
| DOCK_SCORE_NORM | -0.684847 | - |
| DOCK_SCORE_NORM | -0.721281 | - |
| 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 | 0.005775 | - |
| 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_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 | 0.000192 | - |
| 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 | T08_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T07_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T02_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T12_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T08_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T11_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T15_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T17_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T15_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T12_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T07_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T11_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T14_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T10_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T16_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T01_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T09_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T13_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FORMULA | C22H25N3O4S | - |
| DOCK_SOURCE_FORMULA | C22H25N3O4S | - |
| DOCK_SOURCE_FORMULA | C22H25N3O4S | - |
| DOCK_SOURCE_FORMULA | C22H25N3O4S | - |
| DOCK_SOURCE_FORMULA | C22H25N3O4S | - |
| DOCK_SOURCE_FORMULA | C22H25N3O4S | - |
| DOCK_SOURCE_FORMULA | C22H25N3O4S | - |
| DOCK_SOURCE_FORMULA | C22H25N3O4S | - |
| DOCK_SOURCE_FORMULA | C22H25N3O4S | - |
| DOCK_SOURCE_FORMULA | C22H25N3O4S | - |
| DOCK_SOURCE_FORMULA | C22H25N3O4S | - |
| DOCK_SOURCE_FORMULA | C22H25N3O4S | - |
| DOCK_SOURCE_FORMULA | C22H25N3O4S | - |
| DOCK_SOURCE_FORMULA | C22H25N3O4S | - |
| DOCK_SOURCE_FORMULA | C22H25N3O4S | - |
| DOCK_SOURCE_FORMULA | C22H25N3O4S | - |
| DOCK_SOURCE_FORMULA | C22H25N3O4S | - |
| DOCK_SOURCE_FORMULA | C22H25N3O4S | - |
| 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 | 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 | 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_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 | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_LOGP | 3.962760 | - |
| DOCK_SOURCE_LOGP | 3.962760 | - |
| DOCK_SOURCE_LOGP | 3.962760 | - |
| DOCK_SOURCE_LOGP | 3.962760 | - |
| DOCK_SOURCE_LOGP | 3.962760 | - |
| DOCK_SOURCE_LOGP | 3.962760 | - |
| DOCK_SOURCE_LOGP | 3.962760 | - |
| DOCK_SOURCE_LOGP | 3.962760 | - |
| DOCK_SOURCE_LOGP | 3.962760 | - |
| DOCK_SOURCE_LOGP | 3.962760 | - |
| DOCK_SOURCE_LOGP | 3.962760 | - |
| DOCK_SOURCE_LOGP | 3.962760 | - |
| DOCK_SOURCE_LOGP | 3.962760 | - |
| DOCK_SOURCE_LOGP | 3.962760 | - |
| DOCK_SOURCE_LOGP | 3.962760 | - |
| DOCK_SOURCE_LOGP | 3.962760 | - |
| DOCK_SOURCE_LOGP | 3.962760 | - |
| DOCK_SOURCE_LOGP | 3.962760 | - |
| DOCK_SOURCE_MW | 427.526000 | - |
| DOCK_SOURCE_MW | 427.526000 | - |
| DOCK_SOURCE_MW | 427.526000 | - |
| DOCK_SOURCE_MW | 427.526000 | - |
| DOCK_SOURCE_MW | 427.526000 | - |
| DOCK_SOURCE_MW | 427.526000 | - |
| DOCK_SOURCE_MW | 427.526000 | - |
| DOCK_SOURCE_MW | 427.526000 | - |
| DOCK_SOURCE_MW | 427.526000 | - |
| DOCK_SOURCE_MW | 427.526000 | - |
| DOCK_SOURCE_MW | 427.526000 | - |
| DOCK_SOURCE_MW | 427.526000 | - |
| DOCK_SOURCE_MW | 427.526000 | - |
| DOCK_SOURCE_MW | 427.526000 | - |
| DOCK_SOURCE_MW | 427.526000 | - |
| DOCK_SOURCE_MW | 427.526000 | - |
| DOCK_SOURCE_MW | 427.526000 | - |
| DOCK_SOURCE_MW | 427.526000 | - |
| DOCK_SOURCE_NAME | TC487 | - |
| DOCK_SOURCE_NAME | TC487 | - |
| DOCK_SOURCE_NAME | TC369 | - |
| DOCK_SOURCE_NAME | TC487 | - |
| DOCK_SOURCE_NAME | TC369 | - |
| DOCK_SOURCE_NAME | TC487 | - |
| DOCK_SOURCE_NAME | TC487 | - |
| DOCK_SOURCE_NAME | TC369 | - |
| DOCK_SOURCE_NAME | TC487 | - |
| DOCK_SOURCE_NAME | TC369 | - |
| DOCK_SOURCE_NAME | TC369 | - |
| DOCK_SOURCE_NAME | TC369 | - |
| DOCK_SOURCE_NAME | TC369 | - |
| DOCK_SOURCE_NAME | TC369 | - |
| DOCK_SOURCE_NAME | TC487 | - |
| DOCK_SOURCE_NAME | TC369 | - |
| DOCK_SOURCE_NAME | TC369 | - |
| DOCK_SOURCE_NAME | TC487 | - |
| 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 | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_STRAIN_DELTA | 26.812292 | - |
| DOCK_STRAIN_DELTA | 30.221062 | - |
| DOCK_STRAIN_DELTA | 19.605082 | - |
| DOCK_STRAIN_DELTA | 19.755110 | - |
| DOCK_STRAIN_DELTA | 23.116989 | - |
| DOCK_STRAIN_DELTA | 14.935431 | - |
| DOCK_STRAIN_DELTA | 31.611963 | - |
| DOCK_STRAIN_DELTA | 22.818638 | - |
| DOCK_STRAIN_DELTA | 21.986675 | - |
| DOCK_STRAIN_DELTA | 14.935348 | - |
| DOCK_STRAIN_DELTA | 23.468729 | - |
| DOCK_STRAIN_DELTA | 21.346106 | - |
| DOCK_STRAIN_DELTA | 31.634524 | - |
| DOCK_STRAIN_DELTA | 22.226406 | - |
| DOCK_STRAIN_DELTA | 28.661676 | - |
| DOCK_STRAIN_DELTA | 17.563331 | - |
| DOCK_STRAIN_DELTA | 31.721717 | - |
| DOCK_STRAIN_DELTA | 15.271901 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_TARGET | T10 | - |
| DOCK_TARGET | T12 | - |
| DOCK_TARGET | T07 | - |
| DOCK_TARGET | T08 | - |
| DOCK_TARGET | T08 | - |
| DOCK_TARGET | T13 | - |
| DOCK_TARGET | T15 | - |
| DOCK_TARGET | T07 | - |
| DOCK_TARGET | T11 | - |
| DOCK_TARGET | T09 | - |
| DOCK_TARGET | T15 | - |
| DOCK_TARGET | T11 | - |
| DOCK_TARGET | T14 | - |
| DOCK_TARGET | T12 | - |
| DOCK_TARGET | T02 | - |
| DOCK_TARGET | T01 | - |
| DOCK_TARGET | T17 | - |
| DOCK_TARGET | T16 | - |
| EXACT_MASS | 427.15657728 | Da |
| FORMULA | C22H25N3O4S | - |
| HBA | 7 | - |
| HBD | 3 | - |
| LOGP | 3.9627600000000034 | - |
| MOL_WEIGHT | 427.5260000000002 | g/mol |
| QED_SCORE | 0.5418747870394381 | - |
| ROTATABLE_BONDS | 4 | - |
| TPSA | 100.63000000000001 | 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 |
0.6014207356700648 | -34.8174 | 16 | 0.84 | - | Best pose |
| T02 | T02 | selection_import_t02 | 1 native pose available |
0.8504988960722657 | -21.6384 | 18 | 0.86 | - | Best pose |
| T08 | T08 | selection_import_t08 | 2 native pose available |
1.3083528962839743 | -29.9104 | 14 | 0.74 | - | Best pose |
| T11 | T11 | selection_import_t11 | 2 native pose available |
1.907698405551547 | -21.9792 | 12 | 0.67 | - | Best pose |
| T13 | T13 | selection_import_t13 | 1 native pose available |
1.9707547428552354 | -25.4722 | 14 | 0.74 | - | Best pose |
| T12 | T12 | selection_import_t12 | 2 native pose available |
2.5014619286579576 | -28.624 | 16 | 1.00 | - | Best pose |
| T14 | T14 | selection_import_t14 | 1 native pose available |
2.7503390295192998 | -21.3824 | 9 | 0.60 | - | Best pose |
| T10 | T10 | selection_import_t10 | 1 native pose available |
2.77418758404451 | -25.2548 | 17 | 1.00 | - | Best pose |
| T15 | T15 | selection_import_t15 | 2 native pose available |
2.8667019787780563 | -20.2445 | 7 | 0.54 | - | Best pose |
| T09 | T09 | selection_import_t09 | 1 native pose available |
2.867821243861192 | -27.4804 | 12 | 0.57 | - | Best pose |
| T01 | T01 | selection_import_t01 | 1 native pose available |
3.2254665102249094 | -26.4298 | 18 | 0.86 | - | Best pose |
| T16 | T16 | selection_import_t16 | 1 native pose available |
3.838572716904155 | -20.5454 | 5 | 0.42 | - | Best pose |
| T17 | T17 | selection_import_t17 | 1 native pose available |
4.612847442136598 | -20.9905 | 8 | 0.67 | - | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 231 | 0.6014207356700648 | -1.25321 | -34.8174 | 5 | 16 | 16 | 0.84 | 0.33 | 0.20 | 0.20 | - | no | geometry warning; 12 clashes; 3 protein contact clashes; 1 cofactor-context clash | Open pose |
| 240 | 1.6299506770483856 | -1.36717 | -33.9407 | 4 | 17 | 14 | 0.74 | 0.33 | 0.20 | 0.20 | - | no | geometry warning; 14 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 31.6 | Open pose |
T02 — T02 1 poses · report selection_import_t02
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 279 | 0.8504988960722657 | -0.894167 | -21.6384 | 6 | 19 | 18 | 0.86 | 0.20 | 0.20 | 0.20 | - | no | geometry warning; 13 clashes; 1 protein contact clash; moderate strain Δ 23.1 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 236 | 1.3083528962839743 | -1.11776 | -29.9104 | 4 | 16 | 14 | 0.74 | 0.33 | 0.20 | 0.20 | - | no | geometry warning; 14 clashes; 5 protein contact clashes; 5 cofactor-context clashes; moderate strain Δ 23.5 | Open pose |
| 244 | 1.9490770946923228 | -1.20293 | -34.136 | 7 | 16 | 12 | 0.63 | 0.17 | 0.40 | 0.40 | - | no | geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash | Open pose |
T11 — T11 2 poses · report selection_import_t11
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 220 | 1.907698405551547 | -0.951242 | -21.9792 | 5 | 12 | 12 | 0.67 | 0.40 | 0.40 | 0.50 | - | no | geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 31.6 | Open pose |
| 228 | 3.4221328759899046 | -0.818918 | -19.4455 | 6 | 13 | 12 | 0.67 | 0.40 | 0.40 | 0.50 | - | no | geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 28.7 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 169 | 1.9707547428552354 | -1.00186 | -25.4722 | 8 | 19 | 14 | 0.74 | 0.33 | 0.43 | 0.57 | - | no | geometry warning; 12 clashes; 10 protein contact clashes | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 180 | 2.5014619286579576 | -1.01708 | -28.624 | 12 | 21 | 16 | 1.00 | 0.33 | 0.40 | 0.50 | - | no | geometry warning; 11 clashes; 1 protein clash | Open pose |
| 190 | 3.711702843008295 | -1.02661 | -29.2265 | 10 | 20 | 15 | 0.94 | 0.25 | 0.30 | 0.40 | - | no | geometry warning; 11 clashes; 2 protein clashes | Open pose |
T14 — T14 1 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 264 | 2.7503390295192998 | -0.880821 | -21.3824 | 8 | 15 | 9 | 0.60 | 0.00 | 0.20 | 0.20 | - | no | geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 22.8 | Open pose |
T10 — T10 1 poses · report selection_import_t10
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 165 | 2.77418758404451 | -0.994655 | -25.2548 | 10 | 17 | 17 | 1.00 | 0.38 | 0.45 | 0.64 | - | no | geometry warning; 11 clashes; 1 protein clash | Open pose |
T15 — T15 2 poses · report selection_import_t15
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 364 | 2.8667019787780563 | -0.791058 | -20.2445 | 7 | 10 | 7 | 0.54 | - | - | - | - | no | geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 22.2 | Open pose |
| 372 | 4.383389719759655 | -0.920685 | -23.3789 | 10 | 11 | 7 | 0.54 | - | - | - | - | no | geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 26.8 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 197 | 2.867821243861192 | -1.03605 | -27.4804 | 4 | 17 | 12 | 0.57 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 14 clashes; 2 protein clashes; high strain Δ 31.7 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 309 | 3.2254665102249094 | -0.900419 | -26.4298 | 4 | 19 | 18 | 0.86 | 0.40 | 0.40 | 0.40 | - | no | geometry warning; 13 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 21.3 | Open pose |
T16 — T16 1 poses · report selection_import_t16
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 336 | 3.838572716904155 | -0.771486 | -20.5454 | 6 | 13 | 5 | 0.42 | - | - | - | - | no | geometry warning; 15 clashes; 2 protein clashes; high strain Δ 30.2 | Open pose |
T17 — T17 1 poses · report selection_import_t17
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 258 | 4.612847442136598 | -0.816328 | -20.9905 | 6 | 18 | 8 | 0.67 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 22.0 | 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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