SMILES: CCN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)c2ccccc2)cc1
Formula: C22H22N7O+ | MW: 400.466
LogP: 2.2607999999999997 | TPSA: 125.16
HBA/HBD: 7/2 | RotB: 6
InChIKey: ASBJYAZYFSRQAB-UHFFFAOYSA-O
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 | -0.861737 | - |
| DOCK_BASE_INTER_RANK | -0.861034 | - |
| DOCK_BASE_INTER_RANK | -0.977028 | - |
| DOCK_BASE_INTER_RANK | -0.994304 | - |
| DOCK_BASE_INTER_RANK | -0.987142 | - |
| DOCK_BASE_INTER_RANK | -0.988025 | - |
| DOCK_BASE_INTER_RANK | -0.958177 | - |
| DOCK_BASE_INTER_RANK | -1.337370 | - |
| DOCK_BASE_INTER_RANK | -1.351940 | - |
| DOCK_BASE_INTER_RANK | -1.324800 | - |
| DOCK_BASE_INTER_RANK | -1.315660 | - |
| DOCK_BASE_INTER_RANK | -1.077470 | - |
| DOCK_BASE_INTER_RANK | -1.075690 | - |
| DOCK_BASE_INTER_RANK | -0.796609 | - |
| DOCK_BASE_INTER_RANK | -0.750575 | - |
| DOCK_BASE_INTER_RANK | -0.789709 | - |
| DOCK_BASE_INTER_RANK | -0.825732 | - |
| DOCK_BASE_INTER_RANK | -0.642126 | - |
| DOCK_BASE_INTER_RANK | -0.644701 | - |
| 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_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_CLASH_COUNT | 16.000000 | - |
| DOCK_CLASH_COUNT | 17.000000 | - |
| DOCK_CLASH_COUNT | 15.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CLASH_COUNT | 14.000000 | - |
| DOCK_CLASH_COUNT | 16.000000 | - |
| DOCK_CLASH_COUNT | 15.000000 | - |
| DOCK_CLASH_COUNT | 16.000000 | - |
| DOCK_CLASH_COUNT | 17.000000 | - |
| DOCK_CLASH_COUNT | 15.000000 | - |
| DOCK_CLASH_COUNT | 17.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CLASH_COUNT | 15.000000 | - |
| DOCK_CLASH_COUNT | 16.000000 | - |
| DOCK_CLASH_COUNT | 14.000000 | - |
| DOCK_CLASH_COUNT | 16.000000 | - |
| DOCK_CLASH_COUNT | 14.000000 | - |
| DOCK_CLASH_COUNT | 15.000000 | - |
| DOCK_CLASH_COUNT | 19.000000 | - |
| DOCK_CONTACT_COUNT | 20.000000 | - |
| DOCK_CONTACT_COUNT | 20.000000 | - |
| DOCK_CONTACT_COUNT | 20.000000 | - |
| DOCK_CONTACT_COUNT | 18.000000 | - |
| DOCK_CONTACT_COUNT | 16.000000 | - |
| DOCK_CONTACT_COUNT | 15.000000 | - |
| DOCK_CONTACT_COUNT | 18.000000 | - |
| DOCK_CONTACT_COUNT | 18.000000 | - |
| DOCK_CONTACT_COUNT | 18.000000 | - |
| DOCK_CONTACT_COUNT | 18.000000 | - |
| DOCK_CONTACT_COUNT | 18.000000 | - |
| DOCK_CONTACT_COUNT | 20.000000 | - |
| DOCK_CONTACT_COUNT | 20.000000 | - |
| DOCK_CONTACT_COUNT | 14.000000 | - |
| DOCK_CONTACT_COUNT | 14.000000 | - |
| DOCK_CONTACT_COUNT | 16.000000 | - |
| DOCK_CONTACT_COUNT | 17.000000 | - |
| DOCK_CONTACT_COUNT | 14.000000 | - |
| DOCK_CONTACT_COUNT | 14.000000 | - |
| DOCK_EXPERIMENT | T01 | - |
| DOCK_EXPERIMENT | T01 | - |
| DOCK_EXPERIMENT | T03 | - |
| DOCK_EXPERIMENT | T03 | - |
| DOCK_EXPERIMENT | T05 | - |
| DOCK_EXPERIMENT | T05 | - |
| DOCK_EXPERIMENT | T06 | - |
| DOCK_EXPERIMENT | T07 | - |
| DOCK_EXPERIMENT | T07 | - |
| DOCK_EXPERIMENT | T08 | - |
| DOCK_EXPERIMENT | T08 | - |
| DOCK_EXPERIMENT | T09 | - |
| DOCK_EXPERIMENT | T09 | - |
| DOCK_EXPERIMENT | T11 | - |
| DOCK_EXPERIMENT | T14 | - |
| DOCK_EXPERIMENT | T15 | - |
| DOCK_EXPERIMENT | T16 | - |
| DOCK_EXPERIMENT | T20 | - |
| DOCK_EXPERIMENT | T20 | - |
| DOCK_EXPERIMENT_ID | 1 | - |
| DOCK_EXPERIMENT_ID | 1 | - |
| DOCK_EXPERIMENT_ID | 3 | - |
| DOCK_EXPERIMENT_ID | 3 | - |
| DOCK_EXPERIMENT_ID | 5 | - |
| DOCK_EXPERIMENT_ID | 5 | - |
| 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 | 9 | - |
| DOCK_EXPERIMENT_ID | 11 | - |
| DOCK_EXPERIMENT_ID | 14 | - |
| DOCK_EXPERIMENT_ID | 15 | - |
| DOCK_EXPERIMENT_ID | 16 | - |
| DOCK_EXPERIMENT_ID | 20 | - |
| DOCK_EXPERIMENT_ID | 20 | - |
| DOCK_FINAL_RANK | 4.247292 | - |
| DOCK_FINAL_RANK | 4.253748 | - |
| DOCK_FINAL_RANK | 3.586011 | - |
| DOCK_FINAL_RANK | 3.822991 | - |
| DOCK_FINAL_RANK | 2.475680 | - |
| DOCK_FINAL_RANK | 2.659481 | - |
| DOCK_FINAL_RANK | 4.174918 | - |
| DOCK_FINAL_RANK | 1.807766 | - |
| DOCK_FINAL_RANK | 2.074941 | - |
| DOCK_FINAL_RANK | 1.816744 | - |
| DOCK_FINAL_RANK | 2.038359 | - |
| DOCK_FINAL_RANK | 3.994581 | - |
| DOCK_FINAL_RANK | 4.210199 | - |
| DOCK_FINAL_RANK | 4.305553 | - |
| DOCK_FINAL_RANK | 2.688844 | - |
| DOCK_FINAL_RANK | 4.112536 | - |
| DOCK_FINAL_RANK | 3.818627 | - |
| DOCK_FINAL_RANK | 4.938291 | - |
| DOCK_FINAL_RANK | 5.102265 | - |
| 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_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_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_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_IFP::A:ALA10 | 1 | - |
| DOCK_IFP::A:ALA10 | 1 | - |
| DOCK_IFP::A:ALA209 | 1 | - |
| DOCK_IFP::A:ALA32 | 1 | - |
| DOCK_IFP::A:ALA32 | 1 | - |
| DOCK_IFP::A:ALA34 | 1 | - |
| DOCK_IFP::A:ALA90 | 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:ARG17 | 1 | - |
| DOCK_IFP::A:ARG17 | 1 | - |
| DOCK_IFP::A:ARG22 | 1 | - |
| DOCK_IFP::A:ARG29 | 1 | - |
| DOCK_IFP::A:ARG342 | 1 | - |
| DOCK_IFP::A:ARG472 | 1 | - |
| DOCK_IFP::A:ARG59 | 1 | - |
| DOCK_IFP::A:ARG74 | 1 | - |
| DOCK_IFP::A:ARG97 | 1 | - |
| DOCK_IFP::A:ARG97 | 1 | - |
| DOCK_IFP::A:ASN20 | 1 | - |
| DOCK_IFP::A:ASN208 | 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:ASP22 | 1 | - |
| DOCK_IFP::A:ASP22 | 1 | - |
| DOCK_IFP::A:ASP52 | 1 | - |
| DOCK_IFP::A:ASP52 | 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:CYS26 | 1 | - |
| DOCK_IFP::A:GLN220 | 1 | - |
| DOCK_IFP::A:GLN341 | 1 | - |
| DOCK_IFP::A:GLU192 | 1 | - |
| DOCK_IFP::A:GLU31 | 1 | - |
| DOCK_IFP::A:GLU31 | 1 | - |
| DOCK_IFP::A:GLU343 | 1 | - |
| DOCK_IFP::A:GLU384 | 1 | - |
| DOCK_IFP::A:GLU466 | 1 | - |
| DOCK_IFP::A:GLU466 | 1 | - |
| DOCK_IFP::A:GLU467 | 1 | - |
| DOCK_IFP::A:GLU467 | 1 | - |
| DOCK_IFP::A:GLY191 | 1 | - |
| DOCK_IFP::A:GLY205 | 1 | - |
| DOCK_IFP::A:GLY205 | 1 | - |
| DOCK_IFP::A:GLY205 | 1 | - |
| DOCK_IFP::A:GLY205 | 1 | - |
| DOCK_IFP::A:GLY21 | 1 | - |
| DOCK_IFP::A:GLY214 | 1 | - |
| DOCK_IFP::A:GLY215 | 1 | - |
| DOCK_IFP::A:GLY225 | 1 | - |
| DOCK_IFP::A:GLY85 | 1 | - |
| DOCK_IFP::A:HIS144 | 1 | - |
| DOCK_IFP::A:HIS182 | 1 | - |
| DOCK_IFP::A:HIS222 | 1 | - |
| DOCK_IFP::A:HIS241 | 1 | - |
| DOCK_IFP::A:HIS241 | 1 | - |
| DOCK_IFP::A:ILE126 | 1 | - |
| DOCK_IFP::A:ILE139 | 1 | - |
| DOCK_IFP::A:ILE160 | 1 | - |
| DOCK_IFP::A:ILE45 | 1 | - |
| DOCK_IFP::A:ILE45 | 1 | - |
| DOCK_IFP::A:ILE47 | 1 | - |
| DOCK_IFP::A:ILE61 | 1 | - |
| DOCK_IFP::A:ILE8 | 1 | - |
| DOCK_IFP::A:ILE8 | 1 | - |
| DOCK_IFP::A:LEU179 | 1 | - |
| DOCK_IFP::A:LEU179 | 1 | - |
| DOCK_IFP::A:LEU188 | 1 | - |
| DOCK_IFP::A:LEU188 | 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:LEU226 | 1 | - |
| DOCK_IFP::A:LEU226 | 1 | - |
| DOCK_IFP::A:LEU229 | 1 | - |
| DOCK_IFP::A:LEU229 | 1 | - |
| DOCK_IFP::A:LEU23 | 1 | - |
| DOCK_IFP::A:LEU23 | 1 | - |
| DOCK_IFP::A:LEU25 | 1 | - |
| DOCK_IFP::A:LEU28 | 1 | - |
| DOCK_IFP::A:LEU339 | 1 | - |
| DOCK_IFP::A:LEU382 | 1 | - |
| DOCK_IFP::A:LEU399 | 1 | - |
| DOCK_IFP::A:LEU399 | 1 | - |
| DOCK_IFP::A:LEU73 | 1 | - |
| DOCK_IFP::A:LEU90 | 1 | - |
| DOCK_IFP::A:LEU94 | 1 | - |
| DOCK_IFP::A:LEU94 | 1 | - |
| DOCK_IFP::A:LEU97 | 1 | - |
| DOCK_IFP::A:LYS178 | 1 | - |
| DOCK_IFP::A:LYS178 | 1 | - |
| DOCK_IFP::A:LYS198 | 1 | - |
| DOCK_IFP::A:LYS211 | 1 | - |
| DOCK_IFP::A:LYS57 | 1 | - |
| DOCK_IFP::A:LYS57 | 1 | - |
| DOCK_IFP::A:LYS89 | 1 | - |
| DOCK_IFP::A:LYS95 | 1 | - |
| DOCK_IFP::A:MET169 | 1 | - |
| DOCK_IFP::A:MET169 | 1 | - |
| DOCK_IFP::A:MET169 | 1 | - |
| DOCK_IFP::A:MET169 | 1 | - |
| DOCK_IFP::A:MET183 | 1 | - |
| DOCK_IFP::A:MET213 | 1 | - |
| DOCK_IFP::A:MET213 | 1 | - |
| DOCK_IFP::A:MET213 | 1 | - |
| DOCK_IFP::A:MET213 | 1 | - |
| DOCK_IFP::A:MET233 | 1 | - |
| DOCK_IFP::A:MET393 | 1 | - |
| DOCK_IFP::A:MET393 | 1 | - |
| DOCK_IFP::A:MET400 | 1 | - |
| DOCK_IFP::A:MET400 | 1 | - |
| DOCK_IFP::A:MET471 | 1 | - |
| DOCK_IFP::A:MET471 | 1 | - |
| DOCK_IFP::A:MET53 | 1 | - |
| DOCK_IFP::A:MET53 | 1 | - |
| DOCK_IFP::A:MET55 | 1 | - |
| DOCK_IFP::A:MET70 | 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:NDP301 | 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:PHE113 | 1 | - |
| DOCK_IFP::A:PHE113 | 1 | - |
| DOCK_IFP::A:PHE135 | 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:PHE190 | 1 | - |
| DOCK_IFP::A:PHE32 | 1 | - |
| DOCK_IFP::A:PHE32 | 1 | - |
| DOCK_IFP::A:PHE35 | 1 | - |
| DOCK_IFP::A:PHE35 | 1 | - |
| DOCK_IFP::A:PHE396 | 1 | - |
| DOCK_IFP::A:PHE396 | 1 | - |
| DOCK_IFP::A:PHE55 | 1 | - |
| DOCK_IFP::A:PHE55 | 1 | - |
| DOCK_IFP::A:PHE56 | 1 | - |
| DOCK_IFP::A:PHE56 | 1 | - |
| DOCK_IFP::A:PHE58 | 1 | - |
| DOCK_IFP::A:PHE74 | 1 | - |
| DOCK_IFP::A:PHE83 | 1 | - |
| DOCK_IFP::A:PHE91 | 1 | - |
| DOCK_IFP::A:PHE91 | 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:PRO115 | 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:PRO223 | 1 | - |
| DOCK_IFP::A:PRO26 | 1 | - |
| DOCK_IFP::A:PRO27 | 1 | - |
| DOCK_IFP::A:PRO27 | 1 | - |
| DOCK_IFP::A:PRO340 | 1 | - |
| DOCK_IFP::A:PRO344 | 1 | - |
| DOCK_IFP::A:PRO398 | 1 | - |
| DOCK_IFP::A:PRO398 | 1 | - |
| DOCK_IFP::A:PRO462 | 1 | - |
| DOCK_IFP::A:PRO62 | 1 | - |
| DOCK_IFP::A:PRO62 | 1 | - |
| DOCK_IFP::A:PRO91 | 1 | - |
| DOCK_IFP::A:SER111 | 1 | - |
| DOCK_IFP::A:SER111 | 1 | - |
| DOCK_IFP::A:SER207 | 1 | - |
| DOCK_IFP::A:SER207 | 1 | - |
| DOCK_IFP::A:SER394 | 1 | - |
| DOCK_IFP::A:SER394 | 1 | - |
| DOCK_IFP::A:SER395 | 1 | - |
| DOCK_IFP::A:SER464 | 1 | - |
| DOCK_IFP::A:SER464 | 1 | - |
| DOCK_IFP::A:SER470 | 1 | - |
| DOCK_IFP::A:SER470 | 1 | - |
| DOCK_IFP::A:SER60 | 1 | - |
| DOCK_IFP::A:SER95 | 1 | - |
| DOCK_IFP::A:SER95 | 1 | - |
| DOCK_IFP::A:SER95 | 1 | - |
| DOCK_IFP::A:SER95 | 1 | - |
| DOCK_IFP::A:THR137 | 1 | - |
| DOCK_IFP::A:THR180 | 1 | - |
| DOCK_IFP::A:THR180 | 1 | - |
| DOCK_IFP::A:THR184 | 1 | - |
| DOCK_IFP::A:THR21 | 1 | - |
| DOCK_IFP::A:THR285 | 1 | - |
| DOCK_IFP::A:THR463 | 1 | - |
| DOCK_IFP::A:THR463 | 1 | - |
| DOCK_IFP::A:THR473 | 1 | - |
| DOCK_IFP::A:THR57 | 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:TRP25 | 1 | - |
| DOCK_IFP::A:TYR114 | 1 | - |
| DOCK_IFP::A:TYR122 | 1 | - |
| DOCK_IFP::A:TYR122 | 1 | - |
| DOCK_IFP::A:TYR162 | 1 | - |
| DOCK_IFP::A:TYR162 | 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:TYR178 | 1 | - |
| DOCK_IFP::A:TYR178 | 1 | - |
| DOCK_IFP::A:TYR191 | 1 | - |
| DOCK_IFP::A:TYR191 | 1 | - |
| DOCK_IFP::A:TYR194 | 1 | - |
| DOCK_IFP::A:TYR194 | 1 | - |
| DOCK_IFP::A:TYR210 | 1 | - |
| DOCK_IFP::A:TYR34 | 1 | - |
| DOCK_IFP::A:TYR57 | 1 | - |
| DOCK_IFP::A:TYR69 | 1 | - |
| DOCK_IFP::A:VAL116 | 1 | - |
| DOCK_IFP::A:VAL116 | 1 | - |
| DOCK_IFP::A:VAL136 | 1 | - |
| DOCK_IFP::A:VAL156 | 1 | - |
| DOCK_IFP::A:VAL156 | 1 | - |
| DOCK_IFP::A:VAL187 | 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:VAL230 | 1 | - |
| DOCK_IFP::A:VAL230 | 1 | - |
| DOCK_IFP::A:VAL30 | 1 | - |
| DOCK_IFP::A:VAL30 | 1 | - |
| DOCK_IFP::A:VAL31 | 1 | - |
| DOCK_IFP::A:VAL31 | 1 | - |
| DOCK_IFP::A:VAL32 | 1 | - |
| DOCK_IFP::A:VAL33 | 1 | - |
| DOCK_IFP::A:VAL87 | 1 | - |
| DOCK_IFP::A:VAL88 | 1 | - |
| DOCK_IFP::A:VAL9 | 1 | - |
| DOCK_IFP::A:VAL9 | 1 | - |
| DOCK_IFP::B:ALA209 | 1 | - |
| DOCK_IFP::B:ALA32 | 1 | - |
| DOCK_IFP::B:ALA32 | 1 | - |
| DOCK_IFP::B:ALA77 | 1 | - |
| DOCK_IFP::B:ALA90 | 1 | - |
| DOCK_IFP::B:ARG48 | 1 | - |
| DOCK_IFP::B:ARG48 | 1 | - |
| DOCK_IFP::B:ARG74 | 1 | - |
| DOCK_IFP::B:ASN208 | 1 | - |
| DOCK_IFP::B:ASP52 | 1 | - |
| DOCK_IFP::B:ASP52 | 1 | - |
| DOCK_IFP::B:GLY157 | 1 | - |
| DOCK_IFP::B:GLY157 | 1 | - |
| DOCK_IFP::B:GLY214 | 1 | - |
| DOCK_IFP::B:GLY215 | 1 | - |
| DOCK_IFP::B:ILE45 | 1 | - |
| DOCK_IFP::B:ILE45 | 1 | - |
| DOCK_IFP::B:LEU73 | 1 | - |
| DOCK_IFP::B:LEU94 | 1 | - |
| DOCK_IFP::B:LEU94 | 1 | - |
| DOCK_IFP::B:LYS211 | 1 | - |
| DOCK_IFP::B:LYS89 | 1 | - |
| DOCK_IFP::B:MET53 | 1 | - |
| DOCK_IFP::B:MET53 | 1 | - |
| DOCK_IFP::B:MET70 | 1 | - |
| DOCK_IFP::B:PHE55 | 1 | - |
| DOCK_IFP::B:PHE55 | 1 | - |
| DOCK_IFP::B:PHE56 | 1 | - |
| DOCK_IFP::B:PHE56 | 1 | - |
| DOCK_IFP::B:PHE83 | 1 | - |
| DOCK_IFP::B:PRO212 | 1 | - |
| DOCK_IFP::B:PRO213 | 1 | - |
| DOCK_IFP::B:SER44 | 1 | - |
| DOCK_IFP::B:SER44 | 1 | - |
| DOCK_IFP::B:SER86 | 1 | - |
| DOCK_IFP::B:SER86 | 1 | - |
| DOCK_IFP::B:THR180 | 1 | - |
| DOCK_IFP::B:THR180 | 1 | - |
| DOCK_IFP::B:THR83 | 1 | - |
| DOCK_IFP::B:THR83 | 1 | - |
| DOCK_IFP::B:TRP47 | 1 | - |
| DOCK_IFP::B:TRP47 | 1 | - |
| DOCK_IFP::B:TYR162 | 1 | - |
| DOCK_IFP::B:TYR162 | 1 | - |
| DOCK_IFP::B:TYR210 | 1 | - |
| DOCK_IFP::B:VAL156 | 1 | - |
| DOCK_IFP::B:VAL156 | 1 | - |
| DOCK_IFP::B:VAL30 | 1 | - |
| DOCK_IFP::B:VAL30 | 1 | - |
| DOCK_IFP::B:VAL31 | 1 | - |
| DOCK_IFP::B:VAL31 | 1 | - |
| DOCK_IFP::B:VAL87 | 1 | - |
| DOCK_IFP::B:VAL87 | 1 | - |
| DOCK_IFP::B:VAL88 | 1 | - |
| DOCK_IFP::D:ARG287 | 1 | - |
| DOCK_IFP::D:ARG287 | 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_IMPORT_SCOPE | best_by_name | - |
| DOCK_MAX_CLASH_OVERLAP | 0.717855 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.688350 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.687531 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.677549 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.677543 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.677139 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.688262 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.688214 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.736606 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.687479 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.688225 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.677099 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.677554 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.687422 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.677561 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.677093 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.677586 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.677127 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.677564 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 2 | - |
| 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 | 1 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_PRE_RANK | 4.159270 | - |
| DOCK_PRE_RANK | 4.231253 | - |
| DOCK_PRE_RANK | 3.567881 | - |
| DOCK_PRE_RANK | 3.750238 | - |
| DOCK_PRE_RANK | 2.425921 | - |
| DOCK_PRE_RANK | 2.610698 | - |
| DOCK_PRE_RANK | 4.152501 | - |
| DOCK_PRE_RANK | 1.789034 | - |
| DOCK_PRE_RANK | 2.053563 | - |
| DOCK_PRE_RANK | 1.793373 | - |
| DOCK_PRE_RANK | 2.011592 | - |
| DOCK_PRE_RANK | 3.917874 | - |
| DOCK_PRE_RANK | 4.123913 | - |
| DOCK_PRE_RANK | 4.288012 | - |
| DOCK_PRE_RANK | 2.644421 | - |
| DOCK_PRE_RANK | 4.080773 | - |
| DOCK_PRE_RANK | 3.778672 | - |
| DOCK_PRE_RANK | 4.900610 | - |
| DOCK_PRE_RANK | 5.062829 | - |
| DOCK_PRIMARY_POSE_ID | 77 | - |
| DOCK_PRIMARY_POSE_ID | 1424 | - |
| DOCK_PRIMARY_POSE_ID | 2727 | - |
| DOCK_PRIMARY_POSE_ID | 3445 | - |
| DOCK_PRIMARY_POSE_ID | 4081 | - |
| DOCK_PRIMARY_POSE_ID | 4810 | - |
| DOCK_PRIMARY_POSE_ID | 5469 | - |
| DOCK_PRIMARY_POSE_ID | 6789 | - |
| DOCK_PRIMARY_POSE_ID | 8880 | - |
| DOCK_PRIMARY_POSE_ID | 9492 | - |
| DOCK_PRIMARY_POSE_ID | 10209 | - |
| DOCK_PRIMARY_POSE_ID | 12946 | - |
| 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_RANKING_MODE | inter_strain_penalized | - |
| DOCK_REPORT_ID | selection_import_t01 | - |
| DOCK_REPORT_ID | selection_import_t01 | - |
| DOCK_REPORT_ID | selection_import_t03 | - |
| DOCK_REPORT_ID | selection_import_t03 | - |
| DOCK_REPORT_ID | selection_import_t05 | - |
| DOCK_REPORT_ID | selection_import_t05 | - |
| 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_t09 | - |
| DOCK_REPORT_ID | selection_import_t11 | - |
| DOCK_REPORT_ID | selection_import_t14 | - |
| DOCK_REPORT_ID | selection_import_t15 | - |
| DOCK_REPORT_ID | selection_import_t16 | - |
| DOCK_REPORT_ID | selection_import_t20 | - |
| DOCK_REPORT_ID | selection_import_t20 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA10;A:ARG29;A:ASP22;A:GLU31;A:GLY21;A:ILE139;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:TRP25;A:TYR122;A:VAL116;A:VAL9 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA10;A:ASP22;A:GLU31;A:ILE8;A:LEU23;A:NAP201;A:PHE135;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:THR137;A:THR57;A:TRP25;A:TYR122;A:TYR34;A:VAL116;A:VAL136;A:VAL9 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU179;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE55;A:PHE56;A:PHE91;A:THR180;A:TYR162;A:TYR178;A:VAL156;A:VAL30;A:VAL31;A:VAL87 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU179;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE55;A:PHE56;A:PHE91;A:THR180;A:TYR162;A:TYR178;A:VAL156;A:VAL30;A:VAL31 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:MET233;A:NDP302;A:PHE113;A:PRO115;A:SER111;A:TYR114;A:TYR191;A:TYR194;A:VAL230;D:ARG287 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG17;A:ASP181;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;A:VAL230;D:ARG287 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA34;A:ARG59;A:ASP54;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:TYR166;A:TYR57;A:VAL32;A:VAL33 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;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:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS178;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:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS178;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:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE55;B:PHE56;B:SER44;B:SER86;B:THR180;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87 | - |
| DOCK_RESIDUE_CONTACTS | A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE55;B:PHE56;B:SER44;B:SER86;B:THR180;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87 | - |
| DOCK_RESIDUE_CONTACTS | A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG22;A:ARG342;A:ASN20;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU339;A:LEU382;A:PRO340;A:PRO344;A:THR21;A:THR285 | - |
| DOCK_RESIDUE_CONTACTS | B:ALA209;B:ALA77;B:ALA90;B:ARG74;B:ASN208;B:GLY214;B:GLY215;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:TYR210;B:VAL88 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA209;A:ALA90;A:ARG74;A:ASN208;A:GLY214;A:GLY215;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:TYR210;A:TYR69;A:VAL88 | - |
| DOCK_RESIDUE_CONTACTS | A:GLU466;A:GLU467;A:LEU399;A:MET393;A:MET400;A:MET471;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER464;A:SER470;A:THR463;A:THR473 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG472;A:GLU466;A:GLU467;A:LEU399;A:MET393;A:MET400;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER464;A:SER470;A:THR463 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)c1ccc(NCc2cnc3ncncc3[nH+]2)cc1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)c1ccc(NCc2cnc3[nH+]cncc3n2)cc1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)c1ccc(NCc2cnc3[nH+]cncc3n2)cc1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)c1ccc(NCc2cnc3ncncc3[nH+]2)cc1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)c1ccc(NCc2cnc3ncncc3[nH+]2)cc1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)c1ccc(NCc2cnc3ncncc3[nH+]2)cc1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)c1ccc(NCc2cnc3[nH+]cncc3n2)cc1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)c1ccc(NCc2cnc3[nH+]cncc3n2)cc1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)c1ccc(NCc2cnc3[nH+]cncc3n2)cc1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)c1ccc(NCc2cnc3[nH+]cncc3n2)cc1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)c1ccc(NCc2cnc3[nH+]cncc3n2)cc1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)c1ccc(NCc2cnc3ncncc3[nH+]2)cc1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)c1ccc(NCc2cnc3ncncc3[nH+]2)cc1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)c1ccc(NCc2cnc3[nH+]cncc3n2)cc1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)c1ccc(NCc2cnc3ncncc3[nH+]2)cc1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)c1ccc(NCc2cnc3ncncc3[nH+]2)cc1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)c1ccc(NCc2cnc3ncncc3[nH+]2)cc1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)c1ccc(NCc2cnc3ncncc3[nH+]2)cc1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)c1ccc(NCc2cnc3ncncc3[nH+]2)cc1 | - |
| DOCK_SCORE | -21.722100 | - |
| DOCK_SCORE | -20.942300 | - |
| DOCK_SCORE | -29.074300 | - |
| DOCK_SCORE | -25.324200 | - |
| DOCK_SCORE | -25.171500 | - |
| DOCK_SCORE | -29.206000 | - |
| DOCK_SCORE | -28.341000 | - |
| DOCK_SCORE | -41.181700 | - |
| DOCK_SCORE | -41.188100 | - |
| DOCK_SCORE | -40.686700 | - |
| DOCK_SCORE | -36.354000 | - |
| DOCK_SCORE | -28.473500 | - |
| DOCK_SCORE | -27.459500 | - |
| DOCK_SCORE | -24.160500 | - |
| DOCK_SCORE | -21.797900 | - |
| DOCK_SCORE | -22.507700 | - |
| DOCK_SCORE | -21.431200 | - |
| DOCK_SCORE | -17.561700 | - |
| DOCK_SCORE | -19.114600 | - |
| DOCK_SCORE_INTER | -25.852100 | - |
| DOCK_SCORE_INTER | -25.831000 | - |
| DOCK_SCORE_INTER | -29.310800 | - |
| DOCK_SCORE_INTER | -29.829100 | - |
| DOCK_SCORE_INTER | -29.614300 | - |
| DOCK_SCORE_INTER | -29.640700 | - |
| DOCK_SCORE_INTER | -28.745300 | - |
| DOCK_SCORE_INTER | -40.121200 | - |
| DOCK_SCORE_INTER | -40.558300 | - |
| DOCK_SCORE_INTER | -39.744100 | - |
| DOCK_SCORE_INTER | -39.469700 | - |
| DOCK_SCORE_INTER | -32.324100 | - |
| DOCK_SCORE_INTER | -32.270600 | - |
| DOCK_SCORE_INTER | -23.898300 | - |
| DOCK_SCORE_INTER | -22.517300 | - |
| DOCK_SCORE_INTER | -23.691300 | - |
| DOCK_SCORE_INTER | -24.772000 | - |
| DOCK_SCORE_INTER | -19.263800 | - |
| DOCK_SCORE_INTER | -19.341000 | - |
| DOCK_SCORE_INTER_KCAL | -6.174671 | - |
| DOCK_SCORE_INTER_KCAL | -6.169631 | - |
| DOCK_SCORE_INTER_KCAL | -7.000767 | - |
| DOCK_SCORE_INTER_KCAL | -7.124561 | - |
| DOCK_SCORE_INTER_KCAL | -7.073257 | - |
| DOCK_SCORE_INTER_KCAL | -7.079563 | - |
| DOCK_SCORE_INTER_KCAL | -6.865700 | - |
| DOCK_SCORE_INTER_KCAL | -9.582788 | - |
| DOCK_SCORE_INTER_KCAL | -9.687188 | - |
| DOCK_SCORE_INTER_KCAL | -9.492719 | - |
| DOCK_SCORE_INTER_KCAL | -9.427180 | - |
| DOCK_SCORE_INTER_KCAL | -7.720482 | - |
| DOCK_SCORE_INTER_KCAL | -7.707704 | - |
| DOCK_SCORE_INTER_KCAL | -5.708013 | - |
| DOCK_SCORE_INTER_KCAL | -5.378167 | - |
| DOCK_SCORE_INTER_KCAL | -5.658572 | - |
| DOCK_SCORE_INTER_KCAL | -5.916693 | - |
| DOCK_SCORE_INTER_KCAL | -4.601082 | - |
| DOCK_SCORE_INTER_KCAL | -4.619520 | - |
| DOCK_SCORE_INTER_NORM | -0.861737 | - |
| DOCK_SCORE_INTER_NORM | -0.861034 | - |
| DOCK_SCORE_INTER_NORM | -0.977028 | - |
| DOCK_SCORE_INTER_NORM | -0.994304 | - |
| DOCK_SCORE_INTER_NORM | -0.987142 | - |
| DOCK_SCORE_INTER_NORM | -0.988025 | - |
| DOCK_SCORE_INTER_NORM | -0.958177 | - |
| DOCK_SCORE_INTER_NORM | -1.337370 | - |
| DOCK_SCORE_INTER_NORM | -1.351940 | - |
| DOCK_SCORE_INTER_NORM | -1.324800 | - |
| DOCK_SCORE_INTER_NORM | -1.315660 | - |
| DOCK_SCORE_INTER_NORM | -1.077470 | - |
| DOCK_SCORE_INTER_NORM | -1.075690 | - |
| DOCK_SCORE_INTER_NORM | -0.796609 | - |
| DOCK_SCORE_INTER_NORM | -0.750575 | - |
| DOCK_SCORE_INTER_NORM | -0.789709 | - |
| DOCK_SCORE_INTER_NORM | -0.825732 | - |
| DOCK_SCORE_INTER_NORM | -0.642126 | - |
| DOCK_SCORE_INTER_NORM | -0.644701 | - |
| DOCK_SCORE_INTRA | 4.130010 | - |
| DOCK_SCORE_INTRA | 4.888780 | - |
| DOCK_SCORE_INTRA | 0.236484 | - |
| DOCK_SCORE_INTRA | 4.504930 | - |
| DOCK_SCORE_INTRA | 4.442820 | - |
| DOCK_SCORE_INTRA | 0.434776 | - |
| DOCK_SCORE_INTRA | -0.018512 | - |
| DOCK_SCORE_INTRA | -1.060520 | - |
| DOCK_SCORE_INTRA | -0.629806 | - |
| DOCK_SCORE_INTRA | -0.942626 | - |
| DOCK_SCORE_INTRA | 3.115730 | - |
| DOCK_SCORE_INTRA | 3.850560 | - |
| DOCK_SCORE_INTRA | 4.811070 | - |
| DOCK_SCORE_INTRA | -0.262201 | - |
| DOCK_SCORE_INTRA | 0.719413 | - |
| DOCK_SCORE_INTRA | 1.183550 | - |
| DOCK_SCORE_INTRA | 3.340790 | - |
| DOCK_SCORE_INTRA | 1.675900 | - |
| DOCK_SCORE_INTRA | 0.226442 | - |
| DOCK_SCORE_INTRA_KCAL | 0.986436 | - |
| DOCK_SCORE_INTRA_KCAL | 1.167666 | - |
| DOCK_SCORE_INTRA_KCAL | 0.056483 | - |
| DOCK_SCORE_INTRA_KCAL | 1.075985 | - |
| DOCK_SCORE_INTRA_KCAL | 1.061150 | - |
| DOCK_SCORE_INTRA_KCAL | 0.103845 | - |
| DOCK_SCORE_INTRA_KCAL | -0.004422 | - |
| DOCK_SCORE_INTRA_KCAL | -0.253301 | - |
| DOCK_SCORE_INTRA_KCAL | -0.150427 | - |
| DOCK_SCORE_INTRA_KCAL | -0.225142 | - |
| DOCK_SCORE_INTRA_KCAL | 0.744180 | - |
| DOCK_SCORE_INTRA_KCAL | 0.919691 | - |
| DOCK_SCORE_INTRA_KCAL | 1.149105 | - |
| DOCK_SCORE_INTRA_KCAL | -0.062626 | - |
| DOCK_SCORE_INTRA_KCAL | 0.171829 | - |
| DOCK_SCORE_INTRA_KCAL | 0.282686 | - |
| DOCK_SCORE_INTRA_KCAL | 0.797934 | - |
| DOCK_SCORE_INTRA_KCAL | 0.400282 | - |
| DOCK_SCORE_INTRA_KCAL | 0.054085 | - |
| DOCK_SCORE_INTRA_NORM | 0.137667 | - |
| DOCK_SCORE_INTRA_NORM | 0.162959 | - |
| DOCK_SCORE_INTRA_NORM | 0.007883 | - |
| DOCK_SCORE_INTRA_NORM | 0.150164 | - |
| DOCK_SCORE_INTRA_NORM | 0.148094 | - |
| DOCK_SCORE_INTRA_NORM | 0.014493 | - |
| DOCK_SCORE_INTRA_NORM | -0.000617 | - |
| DOCK_SCORE_INTRA_NORM | -0.035351 | - |
| DOCK_SCORE_INTRA_NORM | -0.020993 | - |
| DOCK_SCORE_INTRA_NORM | -0.031421 | - |
| DOCK_SCORE_INTRA_NORM | 0.103858 | - |
| DOCK_SCORE_INTRA_NORM | 0.128352 | - |
| DOCK_SCORE_INTRA_NORM | 0.160369 | - |
| DOCK_SCORE_INTRA_NORM | -0.008740 | - |
| DOCK_SCORE_INTRA_NORM | 0.023980 | - |
| DOCK_SCORE_INTRA_NORM | 0.039452 | - |
| DOCK_SCORE_INTRA_NORM | 0.111360 | - |
| DOCK_SCORE_INTRA_NORM | 0.055863 | - |
| DOCK_SCORE_INTRA_NORM | 0.007548 | - |
| DOCK_SCORE_KCAL | -5.188237 | - |
| DOCK_SCORE_KCAL | -5.001985 | - |
| DOCK_SCORE_KCAL | -6.944280 | - |
| DOCK_SCORE_KCAL | -6.048584 | - |
| DOCK_SCORE_KCAL | -6.012112 | - |
| DOCK_SCORE_KCAL | -6.975736 | - |
| DOCK_SCORE_KCAL | -6.769134 | - |
| DOCK_SCORE_KCAL | -9.836084 | - |
| DOCK_SCORE_KCAL | -9.837613 | - |
| DOCK_SCORE_KCAL | -9.717856 | - |
| DOCK_SCORE_KCAL | -8.683007 | - |
| DOCK_SCORE_KCAL | -6.800782 | - |
| DOCK_SCORE_KCAL | -6.558592 | - |
| DOCK_SCORE_KCAL | -5.770639 | - |
| DOCK_SCORE_KCAL | -5.206341 | - |
| DOCK_SCORE_KCAL | -5.375874 | - |
| DOCK_SCORE_KCAL | -5.118756 | - |
| DOCK_SCORE_KCAL | -4.194542 | - |
| DOCK_SCORE_KCAL | -4.565446 | - |
| DOCK_SCORE_NORM | -0.724071 | - |
| DOCK_SCORE_NORM | -0.698075 | - |
| DOCK_SCORE_NORM | -0.969145 | - |
| DOCK_SCORE_NORM | -0.844139 | - |
| DOCK_SCORE_NORM | -0.839048 | - |
| DOCK_SCORE_NORM | -0.973532 | - |
| DOCK_SCORE_NORM | -0.944701 | - |
| DOCK_SCORE_NORM | -1.372720 | - |
| DOCK_SCORE_NORM | -1.372940 | - |
| DOCK_SCORE_NORM | -1.356220 | - |
| DOCK_SCORE_NORM | -1.211800 | - |
| DOCK_SCORE_NORM | -0.949116 | - |
| DOCK_SCORE_NORM | -0.915317 | - |
| DOCK_SCORE_NORM | -0.805349 | - |
| DOCK_SCORE_NORM | -0.726595 | - |
| DOCK_SCORE_NORM | -0.750258 | - |
| DOCK_SCORE_NORM | -0.714372 | - |
| DOCK_SCORE_NORM | -0.585389 | - |
| DOCK_SCORE_NORM | -0.637153 | - |
| 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 | 0.422769 | - |
| 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 | 0.026210 | - |
| 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 | 0.014092 | - |
| 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 | 0.000874 | - |
| 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 | 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_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_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_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SOURCE_FILE | T01_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T01_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T03_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T03_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T05_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 | 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 | T09_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 | T15_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T16_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T20_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T20_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FORMULA | C22H22N7O+ | - |
| DOCK_SOURCE_FORMULA | C22H22N7O+ | - |
| DOCK_SOURCE_FORMULA | C22H22N7O+ | - |
| DOCK_SOURCE_FORMULA | C22H22N7O+ | - |
| DOCK_SOURCE_FORMULA | C22H22N7O+ | - |
| DOCK_SOURCE_FORMULA | C22H22N7O+ | - |
| DOCK_SOURCE_FORMULA | C22H22N7O+ | - |
| DOCK_SOURCE_FORMULA | C22H22N7O+ | - |
| DOCK_SOURCE_FORMULA | C22H22N7O+ | - |
| DOCK_SOURCE_FORMULA | C22H22N7O+ | - |
| DOCK_SOURCE_FORMULA | C22H22N7O+ | - |
| DOCK_SOURCE_FORMULA | C22H22N7O+ | - |
| DOCK_SOURCE_FORMULA | C22H22N7O+ | - |
| DOCK_SOURCE_FORMULA | C22H22N7O+ | - |
| DOCK_SOURCE_FORMULA | C22H22N7O+ | - |
| DOCK_SOURCE_FORMULA | C22H22N7O+ | - |
| DOCK_SOURCE_FORMULA | C22H22N7O+ | - |
| DOCK_SOURCE_FORMULA | C22H22N7O+ | - |
| DOCK_SOURCE_FORMULA | C22H22N7O+ | - |
| 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_HBA | 7.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| 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_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_LOGP | 2.260800 | - |
| DOCK_SOURCE_LOGP | 2.260800 | - |
| DOCK_SOURCE_LOGP | 2.260800 | - |
| DOCK_SOURCE_LOGP | 2.260800 | - |
| DOCK_SOURCE_LOGP | 2.260800 | - |
| DOCK_SOURCE_LOGP | 2.260800 | - |
| DOCK_SOURCE_LOGP | 2.260800 | - |
| DOCK_SOURCE_LOGP | 2.260800 | - |
| DOCK_SOURCE_LOGP | 2.260800 | - |
| DOCK_SOURCE_LOGP | 2.260800 | - |
| DOCK_SOURCE_LOGP | 2.260800 | - |
| DOCK_SOURCE_LOGP | 2.260800 | - |
| DOCK_SOURCE_LOGP | 2.260800 | - |
| DOCK_SOURCE_LOGP | 2.260800 | - |
| DOCK_SOURCE_LOGP | 2.260800 | - |
| DOCK_SOURCE_LOGP | 2.260800 | - |
| DOCK_SOURCE_LOGP | 2.260800 | - |
| DOCK_SOURCE_LOGP | 2.260800 | - |
| DOCK_SOURCE_LOGP | 2.260800 | - |
| DOCK_SOURCE_MW | 400.466000 | - |
| DOCK_SOURCE_MW | 400.466000 | - |
| DOCK_SOURCE_MW | 400.466000 | - |
| DOCK_SOURCE_MW | 400.466000 | - |
| DOCK_SOURCE_MW | 400.466000 | - |
| DOCK_SOURCE_MW | 400.466000 | - |
| DOCK_SOURCE_MW | 400.466000 | - |
| DOCK_SOURCE_MW | 400.466000 | - |
| DOCK_SOURCE_MW | 400.466000 | - |
| DOCK_SOURCE_MW | 400.466000 | - |
| DOCK_SOURCE_MW | 400.466000 | - |
| DOCK_SOURCE_MW | 400.466000 | - |
| DOCK_SOURCE_MW | 400.466000 | - |
| DOCK_SOURCE_MW | 400.466000 | - |
| DOCK_SOURCE_MW | 400.466000 | - |
| DOCK_SOURCE_MW | 400.466000 | - |
| DOCK_SOURCE_MW | 400.466000 | - |
| DOCK_SOURCE_MW | 400.466000 | - |
| DOCK_SOURCE_MW | 400.466000 | - |
| DOCK_SOURCE_NAME | OHD_Leishmania_136 | - |
| DOCK_SOURCE_NAME | OHD_TB2022_20 | - |
| DOCK_SOURCE_NAME | OHD_Leishmania_136 | - |
| DOCK_SOURCE_NAME | OHD_TB2022_20 | - |
| DOCK_SOURCE_NAME | OHD_TB2022_20 | - |
| DOCK_SOURCE_NAME | OHD_Leishmania_136 | - |
| DOCK_SOURCE_NAME | OHD_TB2022_20 | - |
| DOCK_SOURCE_NAME | OHD_TB2022_20 | - |
| DOCK_SOURCE_NAME | OHD_Leishmania_136 | - |
| DOCK_SOURCE_NAME | OHD_Leishmania_136 | - |
| DOCK_SOURCE_NAME | OHD_TB2022_20 | - |
| DOCK_SOURCE_NAME | OHD_Leishmania_136 | - |
| DOCK_SOURCE_NAME | OHD_TB2022_20 | - |
| DOCK_SOURCE_NAME | OHD_Leishmania_136 | - |
| DOCK_SOURCE_NAME | OHD_TB2022_20 | - |
| DOCK_SOURCE_NAME | OHD_Leishmania_136 | - |
| DOCK_SOURCE_NAME | OHD_TB2022_20 | - |
| DOCK_SOURCE_NAME | OHD_Leishmania_136 | - |
| DOCK_SOURCE_NAME | OHD_TB2022_20 | - |
| 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_RINGS | 4.000000 | - |
| DOCK_SOURCE_TPSA | 125.160000 | - |
| DOCK_SOURCE_TPSA | 125.160000 | - |
| DOCK_SOURCE_TPSA | 125.160000 | - |
| DOCK_SOURCE_TPSA | 125.160000 | - |
| DOCK_SOURCE_TPSA | 125.160000 | - |
| DOCK_SOURCE_TPSA | 125.160000 | - |
| DOCK_SOURCE_TPSA | 125.160000 | - |
| DOCK_SOURCE_TPSA | 125.160000 | - |
| DOCK_SOURCE_TPSA | 125.160000 | - |
| DOCK_SOURCE_TPSA | 125.160000 | - |
| DOCK_SOURCE_TPSA | 125.160000 | - |
| DOCK_SOURCE_TPSA | 125.160000 | - |
| DOCK_SOURCE_TPSA | 125.160000 | - |
| DOCK_SOURCE_TPSA | 125.160000 | - |
| DOCK_SOURCE_TPSA | 125.160000 | - |
| DOCK_SOURCE_TPSA | 125.160000 | - |
| DOCK_SOURCE_TPSA | 125.160000 | - |
| DOCK_SOURCE_TPSA | 125.160000 | - |
| DOCK_SOURCE_TPSA | 125.160000 | - |
| DOCK_STRAIN_DELTA | 51.164454 | - |
| DOCK_STRAIN_DELTA | 18.062561 | - |
| DOCK_STRAIN_DELTA | 14.213667 | - |
| DOCK_STRAIN_DELTA | 44.985718 | - |
| DOCK_STRAIN_DELTA | 34.655198 | - |
| DOCK_STRAIN_DELTA | 34.173065 | - |
| DOCK_STRAIN_DELTA | 17.998897 | - |
| DOCK_STRAIN_DELTA | 14.784217 | - |
| DOCK_STRAIN_DELTA | 17.135931 | - |
| DOCK_STRAIN_DELTA | 18.765268 | - |
| DOCK_STRAIN_DELTA | 21.320816 | - |
| DOCK_STRAIN_DELTA | 46.622443 | - |
| DOCK_STRAIN_DELTA | 50.479321 | - |
| DOCK_STRAIN_DELTA | 13.640629 | - |
| DOCK_STRAIN_DELTA | 31.954651 | - |
| DOCK_STRAIN_DELTA | 24.696755 | - |
| DOCK_STRAIN_DELTA | 29.553466 | - |
| DOCK_STRAIN_DELTA | 28.271998 | - |
| DOCK_STRAIN_DELTA | 29.265266 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 0 | - |
| 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 | 0 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_TARGET | T01 | - |
| DOCK_TARGET | T01 | - |
| DOCK_TARGET | T03 | - |
| DOCK_TARGET | T03 | - |
| DOCK_TARGET | T05 | - |
| DOCK_TARGET | T05 | - |
| DOCK_TARGET | T06 | - |
| DOCK_TARGET | T07 | - |
| DOCK_TARGET | T07 | - |
| DOCK_TARGET | T08 | - |
| DOCK_TARGET | T08 | - |
| DOCK_TARGET | T09 | - |
| DOCK_TARGET | T09 | - |
| DOCK_TARGET | T11 | - |
| DOCK_TARGET | T14 | - |
| DOCK_TARGET | T15 | - |
| DOCK_TARGET | T16 | - |
| DOCK_TARGET | T20 | - |
| DOCK_TARGET | T20 | - |
| EXACT_MASS | 400.18803474409003 | Da |
| FORMULA | C22H22N7O+ | - |
| HBA | 7 | - |
| HBD | 2 | - |
| LOGP | 2.2607999999999997 | - |
| MOL_WEIGHT | 400.466 | g/mol |
| QED_SCORE | 0.4755414438423079 | - |
| ROTATABLE_BONDS | 6 | - |
| TPSA | 125.16 | 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 |
1.8077656603314811 | -41.1817 | 16 | 0.84 | - | Best pose |
| T08 | T08 | selection_import_t08 | 2 native pose available |
1.8167442151259838 | -40.6867 | 16 | 0.84 | - | Best pose |
| T05 | T05 | selection_import_t05 | 2 native pose available |
2.4756796252970026 | -25.1715 | 15 | 0.88 | - | Best pose |
| T14 | T14 | selection_import_t14 | 1 native pose available |
2.6888440031633536 | -21.7979 | 9 | 0.60 | - | Best pose |
| T03 | T03 | selection_import_t03 | 2 native pose available |
3.58601093162473 | -29.0743 | 16 | 0.80 | - | Best pose |
| T16 | T16 | selection_import_t16 | 1 native pose available |
3.8186271411229127 | -21.4312 | 10 | 0.83 | - | Best pose |
| T09 | T09 | selection_import_t09 | 2 native pose available |
3.9945811977562276 | -28.4735 | 17 | 0.81 | - | Best pose |
| T15 | T15 | selection_import_t15 | 1 native pose available |
4.1125363457515824 | -22.5077 | 12 | 0.92 | - | Best pose |
| T06 | T06 | selection_import_t06 | 1 native pose available |
4.174917693331722 | -28.341 | 17 | 0.81 | - | Best pose |
| T01 | T01 | selection_import_t01 | 2 native pose available |
4.247291649628563 | -21.7221 | 15 | 0.71 | - | Best pose |
| T11 | T11 | selection_import_t11 | 1 native pose available |
4.305552679508108 | -24.1605 | 14 | 0.78 | - | Best pose |
| T20 | T20 | selection_import_t20 | 2 native pose available |
4.938291489005273 | -17.5617 | 6 | 0.75 | - | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 59 | 1.8077656603314811 | -1.33737 | -41.1817 | 8 | 18 | 16 | 0.84 | 0.83 | 0.80 | 0.80 | - | no | geometry warning; 16 clashes; 1 protein clash; 1 severe cofactor-context clash | Open pose |
| 18 | 2.07494107366931 | -1.35194 | -41.1881 | 8 | 18 | 16 | 0.84 | 0.83 | 0.80 | 0.80 | - | no | geometry warning; 17 clashes; 1 protein clash; 1 severe cofactor-context clash | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 21 | 1.8167442151259838 | -1.3248 | -40.6867 | 9 | 18 | 16 | 0.84 | 0.67 | 0.80 | 0.80 | - | no | geometry warning; 15 clashes; 1 protein clash; 4 cofactor-context clashes | Open pose |
| 69 | 2.0383590711769224 | -1.31566 | -36.354 | 9 | 18 | 16 | 0.84 | 0.67 | 0.80 | 0.80 | - | no | geometry warning; 17 clashes; 1 protein clash; 4 cofactor-context clashes; moderate strain Δ 21.3 | Open pose |
T05 — T05 2 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 51 | 2.4756796252970026 | -0.987142 | -25.1715 | 6 | 16 | 15 | 0.88 | 0.71 | 0.67 | 0.80 | - | no | geometry warning; 14 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 34.7 | Open pose |
| 17 | 2.659480533179131 | -0.988025 | -29.206 | 7 | 15 | 13 | 0.76 | 0.71 | 0.67 | 0.80 | - | no | geometry warning; 16 clashes; 1 protein clash; 3 cofactor-context clashes; high strain Δ 34.2 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 72 | 2.6888440031633536 | -0.750575 | -21.7979 | 3 | 14 | 9 | 0.60 | 0.17 | 0.20 | 0.20 | - | no | geometry warning; 14 clashes; 1 protein clash; high strain Δ 32.0 | Open pose |
T03 — T03 2 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 17 | 3.58601093162473 | -0.977028 | -29.0743 | 11 | 20 | 16 | 0.80 | 0.57 | 0.60 | 0.60 | - | no | geometry warning; 15 clashes; 1 protein clash | Open pose |
| 69 | 3.822991328266453 | -0.994304 | -25.3242 | 10 | 18 | 15 | 0.75 | 0.57 | 0.60 | 0.60 | - | no | geometry warning; 13 clashes; 2 protein clashes; high strain Δ 45.0 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 44 | 3.8186271411229127 | -0.825732 | -21.4312 | 7 | 17 | 10 | 0.83 | - | - | - | - | no | geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 29.6 | Open pose |
T09 — T09 2 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 15 | 3.9945811977562276 | -1.07747 | -28.4735 | 11 | 20 | 17 | 0.81 | 0.57 | 0.67 | 0.67 | - | no | geometry warning; 13 clashes; 2 protein clashes; high strain Δ 46.6 | Open pose |
| 51 | 4.210198956266459 | -1.07569 | -27.4595 | 10 | 20 | 17 | 0.81 | 0.57 | 0.67 | 0.67 | - | no | geometry warning; 15 clashes; 2 protein clashes; high strain Δ 50.5 | Open pose |
T15 — T15 1 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 6 | 4.1125363457515824 | -0.789709 | -22.5077 | 7 | 16 | 12 | 0.92 | - | - | - | - | no | geometry warning; 16 clashes; 2 protein clashes; moderate strain Δ 24.7 | Open pose |
T06 — T06 1 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 59 | 4.174917693331722 | -0.958177 | -28.341 | 9 | 18 | 17 | 0.81 | 0.80 | 1.00 | 1.00 | - | no | geometry warning; 15 clashes; 2 protein clashes | Open pose |
T01 — T01 2 poses · report selection_import_t01
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 18 | 4.247291649628563 | -0.861737 | -21.7221 | 4 | 20 | 15 | 0.71 | 0.00 | 0.20 | 0.20 | - | no | geometry warning; 16 clashes; 2 protein clashes; high strain Δ 51.2 | Open pose |
| 77 | 4.253748462384305 | -0.861034 | -20.9423 | 10 | 20 | 14 | 0.67 | 0.60 | 0.60 | 0.60 | - | no | geometry warning; 17 clashes; 2 protein clashes | Open pose |
T11 — T11 1 poses · report selection_import_t11
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 15 | 4.305552679508108 | -0.796609 | -24.1605 | 4 | 14 | 14 | 0.78 | 0.20 | 0.20 | 0.25 | - | no | geometry warning; 16 clashes; 2 protein clashes | Open pose |
T20 — T20 2 poses · report selection_import_t20
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 14 | 4.938291489005273 | -0.642126 | -17.5617 | 5 | 14 | 6 | 0.75 | 0.50 | 1.00 | 1.00 | - | no | geometry warning; 15 clashes; 3 protein clashes; moderate strain Δ 28.3 | Open pose |
| 67 | 5.1022653534044835 | -0.644701 | -19.1146 | 6 | 14 | 6 | 0.75 | 0.50 | 1.00 | 1.00 | - | no | geometry warning; 19 clashes; 2 protein clashes; moderate strain Δ 29.3 | 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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