SMILES: [NH3+]Cc1nnc(Cc2ccc(OCc3ccccc3)cc2OCc2ccccc2)o1
Formula: C24H24N3O3+ | MW: 402.47400000000016
LogP: 3.5603000000000025 | TPSA: 85.02000000000001
HBA/HBD: 5/1 | RotB: 9
InChIKey: JKLNZCHECBAZFL-UHFFFAOYSA-O
Recognized patterns
Click a named motif to highlight it in the 2D depiction or launch reverse search.
Functional group
Ring system
Properties
| Name | Value | Unit |
|---|---|---|
| DOCK_BASE_INTER_RANK | -0.854458 | - |
| DOCK_BASE_INTER_RANK | -0.902589 | - |
| DOCK_BASE_INTER_RANK | -0.988386 | - |
| DOCK_BASE_INTER_RANK | -1.058230 | - |
| DOCK_BASE_INTER_RANK | -1.223940 | - |
| DOCK_BASE_INTER_RANK | -1.124630 | - |
| DOCK_BASE_INTER_RANK | -0.789720 | - |
| DOCK_BASE_INTER_RANK | -0.935706 | - |
| DOCK_BASE_INTER_RANK | -0.752278 | - |
| DOCK_BASE_INTER_RANK | -0.824173 | - |
| DOCK_BASE_INTER_RANK | -1.116230 | - |
| DOCK_BASE_INTER_RANK | -1.163860 | - |
| DOCK_BASE_INTER_RANK | -0.679093 | - |
| DOCK_BASE_INTER_RANK | -0.734284 | - |
| DOCK_BASE_INTER_RANK | -1.271230 | - |
| DOCK_BASE_INTER_RANK | -1.097180 | - |
| 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 | 11.000000 | - |
| DOCK_CLASH_COUNT | 11.000000 | - |
| DOCK_CLASH_COUNT | 10.000000 | - |
| DOCK_CLASH_COUNT | 12.000000 | - |
| DOCK_CLASH_COUNT | 11.000000 | - |
| DOCK_CLASH_COUNT | 11.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CLASH_COUNT | 16.000000 | - |
| DOCK_CLASH_COUNT | 11.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CLASH_COUNT | 11.000000 | - |
| DOCK_CLASH_COUNT | 10.000000 | - |
| DOCK_CLASH_COUNT | 11.000000 | - |
| DOCK_CLASH_COUNT | 11.000000 | - |
| DOCK_CONTACT_COUNT | 15.000000 | - |
| DOCK_CONTACT_COUNT | 14.000000 | - |
| DOCK_CONTACT_COUNT | 18.000000 | - |
| DOCK_CONTACT_COUNT | 16.000000 | - |
| DOCK_CONTACT_COUNT | 18.000000 | - |
| DOCK_CONTACT_COUNT | 14.000000 | - |
| DOCK_CONTACT_COUNT | 18.000000 | - |
| DOCK_CONTACT_COUNT | 17.000000 | - |
| DOCK_CONTACT_COUNT | 15.000000 | - |
| DOCK_CONTACT_COUNT | 18.000000 | - |
| DOCK_CONTACT_COUNT | 22.000000 | - |
| DOCK_CONTACT_COUNT | 23.000000 | - |
| DOCK_CONTACT_COUNT | 10.000000 | - |
| DOCK_CONTACT_COUNT | 12.000000 | - |
| DOCK_CONTACT_COUNT | 23.000000 | - |
| DOCK_CONTACT_COUNT | 22.000000 | - |
| DOCK_EXPERIMENT | T01 | - |
| DOCK_EXPERIMENT | T03 | - |
| DOCK_EXPERIMENT | T05 | - |
| DOCK_EXPERIMENT | T07 | - |
| DOCK_EXPERIMENT | T07 | - |
| DOCK_EXPERIMENT | T08 | - |
| DOCK_EXPERIMENT | T11 | - |
| DOCK_EXPERIMENT | T12 | - |
| DOCK_EXPERIMENT | T14 | - |
| DOCK_EXPERIMENT | T15 | - |
| DOCK_EXPERIMENT | T19 | - |
| DOCK_EXPERIMENT | T19 | - |
| DOCK_EXPERIMENT | T20 | - |
| DOCK_EXPERIMENT | T20 | - |
| DOCK_EXPERIMENT | T22 | - |
| DOCK_EXPERIMENT | T22 | - |
| DOCK_EXPERIMENT_ID | 1 | - |
| DOCK_EXPERIMENT_ID | 3 | - |
| DOCK_EXPERIMENT_ID | 5 | - |
| DOCK_EXPERIMENT_ID | 7 | - |
| DOCK_EXPERIMENT_ID | 7 | - |
| DOCK_EXPERIMENT_ID | 8 | - |
| DOCK_EXPERIMENT_ID | 11 | - |
| DOCK_EXPERIMENT_ID | 12 | - |
| DOCK_EXPERIMENT_ID | 14 | - |
| DOCK_EXPERIMENT_ID | 15 | - |
| DOCK_EXPERIMENT_ID | 19 | - |
| DOCK_EXPERIMENT_ID | 19 | - |
| DOCK_EXPERIMENT_ID | 20 | - |
| DOCK_EXPERIMENT_ID | 20 | - |
| DOCK_EXPERIMENT_ID | 22 | - |
| DOCK_EXPERIMENT_ID | 22 | - |
| DOCK_FINAL_RANK | 0.654117 | - |
| DOCK_FINAL_RANK | 2.457874 | - |
| DOCK_FINAL_RANK | 2.188554 | - |
| DOCK_FINAL_RANK | 0.507988 | - |
| DOCK_FINAL_RANK | 2.232390 | - |
| DOCK_FINAL_RANK | 0.961774 | - |
| DOCK_FINAL_RANK | 2.268906 | - |
| DOCK_FINAL_RANK | 2.692167 | - |
| DOCK_FINAL_RANK | 3.403056 | - |
| DOCK_FINAL_RANK | 4.041595 | - |
| DOCK_FINAL_RANK | 2.272941 | - |
| DOCK_FINAL_RANK | 3.016926 | - |
| DOCK_FINAL_RANK | 3.364883 | - |
| DOCK_FINAL_RANK | 3.748242 | - |
| DOCK_FINAL_RANK | 3.164996 | - |
| DOCK_FINAL_RANK | 4.429054 | - |
| 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_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:ALA158 | 1 | - |
| DOCK_IFP::A:ALA24 | 1 | - |
| DOCK_IFP::A:ALA24 | 1 | - |
| DOCK_IFP::A:ALA40 | 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:ARG140 | 1 | - |
| DOCK_IFP::A:ARG144 | 1 | - |
| DOCK_IFP::A:ARG17 | 1 | - |
| DOCK_IFP::A:ARG22 | 1 | - |
| DOCK_IFP::A:ARG29 | 1 | - |
| DOCK_IFP::A:ARG342 | 1 | - |
| DOCK_IFP::A:ARG48 | 1 | - |
| DOCK_IFP::A:ARG50 | 1 | - |
| DOCK_IFP::A:ARG97 | 1 | - |
| DOCK_IFP::A:ASN106 | 1 | - |
| DOCK_IFP::A:ASN125 | 1 | - |
| DOCK_IFP::A:ASN126 | 1 | - |
| DOCK_IFP::A:ASN126 | 1 | - |
| DOCK_IFP::A:ASN175 | 1 | - |
| DOCK_IFP::A:ASN20 | 1 | - |
| DOCK_IFP::A:ASN402 | 1 | - |
| DOCK_IFP::A:ASN402 | 1 | - |
| DOCK_IFP::A:ASN41 | 1 | - |
| DOCK_IFP::A:ASN41 | 1 | - |
| DOCK_IFP::A:ASP129 | 1 | - |
| DOCK_IFP::A:ASP129 | 1 | - |
| DOCK_IFP::A:ASP161 | 1 | - |
| DOCK_IFP::A:ASP161 | 1 | - |
| DOCK_IFP::A:ASP161 | 1 | - |
| DOCK_IFP::A:ASP181 | 1 | - |
| DOCK_IFP::A:ASP232 | 1 | - |
| DOCK_IFP::A:ASP44 | 1 | - |
| DOCK_IFP::A:ASP52 | 1 | - |
| DOCK_IFP::A:ASP68 | 1 | - |
| DOCK_IFP::A:ASP68 | 1 | - |
| DOCK_IFP::A:CYS168 | 1 | - |
| DOCK_IFP::A:CYS168 | 1 | - |
| DOCK_IFP::A:CYS168 | 1 | - |
| DOCK_IFP::A:CYS26 | 1 | - |
| DOCK_IFP::A:GLN124 | 1 | - |
| DOCK_IFP::A:GLN341 | 1 | - |
| DOCK_IFP::A:GLN42 | 1 | - |
| DOCK_IFP::A:GLN42 | 1 | - |
| DOCK_IFP::A:GLU192 | 1 | - |
| DOCK_IFP::A:GLU31 | 1 | - |
| DOCK_IFP::A:GLU343 | 1 | - |
| DOCK_IFP::A:GLU384 | 1 | - |
| DOCK_IFP::A:GLU43 | 1 | - |
| DOCK_IFP::A:GLU43 | 1 | - |
| DOCK_IFP::A:GLU466 | 1 | - |
| DOCK_IFP::A:GLU466 | 1 | - |
| DOCK_IFP::A:GLU467 | 1 | - |
| DOCK_IFP::A:GLU467 | 1 | - |
| DOCK_IFP::A:GLU73 | 1 | - |
| DOCK_IFP::A:GLU73 | 1 | - |
| DOCK_IFP::A:GLY191 | 1 | - |
| DOCK_IFP::A:GLY205 | 1 | - |
| DOCK_IFP::A:GLY225 | 1 | - |
| DOCK_IFP::A:GLY23 | 1 | - |
| DOCK_IFP::A:GLY23 | 1 | - |
| DOCK_IFP::A:GLY25 | 1 | - |
| DOCK_IFP::A:GLY25 | 1 | - |
| DOCK_IFP::A:GLY39 | 1 | - |
| DOCK_IFP::A:GLY71 | 1 | - |
| DOCK_IFP::A:GLY71 | 1 | - |
| DOCK_IFP::A:HIS105 | 1 | - |
| DOCK_IFP::A:HIS141 | 1 | - |
| DOCK_IFP::A:HIS144 | 1 | - |
| DOCK_IFP::A:HIS222 | 1 | - |
| DOCK_IFP::A:HIS241 | 1 | - |
| DOCK_IFP::A:ILE126 | 1 | - |
| DOCK_IFP::A:ILE45 | 1 | - |
| DOCK_IFP::A:ILE61 | 1 | - |
| DOCK_IFP::A:ILE8 | 1 | - |
| DOCK_IFP::A:LEU130 | 1 | - |
| DOCK_IFP::A:LEU130 | 1 | - |
| DOCK_IFP::A:LEU188 | 1 | - |
| DOCK_IFP::A:LEU194 | 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:LEU226 | 1 | - |
| DOCK_IFP::A:LEU229 | 1 | - |
| DOCK_IFP::A:LEU23 | 1 | - |
| DOCK_IFP::A:LEU25 | 1 | - |
| DOCK_IFP::A:LEU28 | 1 | - |
| DOCK_IFP::A:LEU382 | 1 | - |
| DOCK_IFP::A:LEU399 | 1 | - |
| DOCK_IFP::A:LEU399 | 1 | - |
| DOCK_IFP::A:LEU68 | 1 | - |
| DOCK_IFP::A:LEU94 | 1 | - |
| DOCK_IFP::A:LYS127 | 1 | - |
| DOCK_IFP::A:LYS127 | 1 | - |
| DOCK_IFP::A:LYS13 | 1 | - |
| DOCK_IFP::A:LYS159 | 1 | - |
| DOCK_IFP::A:LYS159 | 1 | - |
| DOCK_IFP::A:LYS198 | 1 | - |
| DOCK_IFP::A:LYS26 | 1 | - |
| DOCK_IFP::A:LYS26 | 1 | - |
| DOCK_IFP::A:LYS407 | 1 | - |
| DOCK_IFP::A:LYS407 | 1 | - |
| DOCK_IFP::A:LYS57 | 1 | - |
| DOCK_IFP::A:LYS95 | 1 | - |
| DOCK_IFP::A:MET163 | 1 | - |
| DOCK_IFP::A:MET169 | 1 | - |
| DOCK_IFP::A:MET183 | 1 | - |
| DOCK_IFP::A:MET213 | 1 | - |
| DOCK_IFP::A:MET213 | 1 | - |
| DOCK_IFP::A:MET233 | 1 | - |
| DOCK_IFP::A:MET53 | 1 | - |
| DOCK_IFP::A:NAP201 | 1 | - |
| DOCK_IFP::A:NAP301 | 1 | - |
| DOCK_IFP::A:NAP301 | 1 | - |
| DOCK_IFP::A:NAP301 | 1 | - |
| DOCK_IFP::A:NDP302 | 1 | - |
| DOCK_IFP::A:PHE113 | 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:PHE35 | 1 | - |
| DOCK_IFP::A:PHE38 | 1 | - |
| DOCK_IFP::A:PHE38 | 1 | - |
| DOCK_IFP::A:PHE396 | 1 | - |
| DOCK_IFP::A:PHE396 | 1 | - |
| DOCK_IFP::A:PHE51 | 1 | - |
| DOCK_IFP::A:PHE56 | 1 | - |
| DOCK_IFP::A:PHE74 | 1 | - |
| DOCK_IFP::A:PHE91 | 1 | - |
| DOCK_IFP::A:PHE97 | 1 | - |
| DOCK_IFP::A:PHE97 | 1 | - |
| DOCK_IFP::A:PHE97 | 1 | - |
| DOCK_IFP::A:PRO167 | 1 | - |
| DOCK_IFP::A:PRO210 | 1 | - |
| DOCK_IFP::A:PRO210 | 1 | - |
| DOCK_IFP::A:PRO210 | 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:PRO93 | 1 | - |
| DOCK_IFP::A:SER111 | 1 | - |
| DOCK_IFP::A:SER112 | 1 | - |
| DOCK_IFP::A:SER157 | 1 | - |
| DOCK_IFP::A:SER157 | 1 | - |
| DOCK_IFP::A:SER207 | 1 | - |
| DOCK_IFP::A:SER218 | 1 | - |
| DOCK_IFP::A:SER22 | 1 | - |
| DOCK_IFP::A:SER22 | 1 | - |
| DOCK_IFP::A:SER27 | 1 | - |
| DOCK_IFP::A:SER27 | 1 | - |
| DOCK_IFP::A:SER28 | 1 | - |
| DOCK_IFP::A:SER28 | 1 | - |
| DOCK_IFP::A:SER394 | 1 | - |
| DOCK_IFP::A:SER395 | 1 | - |
| DOCK_IFP::A:SER464 | 1 | - |
| DOCK_IFP::A:SER464 | 1 | - |
| DOCK_IFP::A:SER95 | 1 | - |
| DOCK_IFP::A:SER95 | 1 | - |
| DOCK_IFP::A:SER95 | 1 | - |
| DOCK_IFP::A:THR21 | 1 | - |
| DOCK_IFP::A:THR285 | 1 | - |
| DOCK_IFP::A:THR397 | 1 | - |
| DOCK_IFP::A:THR397 | 1 | - |
| DOCK_IFP::A:THR44 | 1 | - |
| DOCK_IFP::A:THR44 | 1 | - |
| DOCK_IFP::A:THR463 | 1 | - |
| DOCK_IFP::A:THR463 | 1 | - |
| DOCK_IFP::A:THR54 | 1 | - |
| DOCK_IFP::A:THR69 | 1 | - |
| DOCK_IFP::A:THR69 | 1 | - |
| DOCK_IFP::A:TRP221 | 1 | - |
| DOCK_IFP::A:TRP221 | 1 | - |
| DOCK_IFP::A:TRP47 | 1 | - |
| DOCK_IFP::A:TYR122 | 1 | - |
| DOCK_IFP::A:TYR174 | 1 | - |
| DOCK_IFP::A:TYR174 | 1 | - |
| DOCK_IFP::A:TYR194 | 1 | - |
| DOCK_IFP::A:TYR98 | 1 | - |
| DOCK_IFP::A:VAL116 | 1 | - |
| DOCK_IFP::A:VAL164 | 1 | - |
| DOCK_IFP::A:VAL187 | 1 | - |
| DOCK_IFP::A:VAL188 | 1 | - |
| DOCK_IFP::A:VAL206 | 1 | - |
| DOCK_IFP::A:VAL206 | 1 | - |
| DOCK_IFP::A:VAL211 | 1 | - |
| DOCK_IFP::A:VAL221 | 1 | - |
| DOCK_IFP::A:VAL230 | 1 | - |
| DOCK_IFP::A:VAL49 | 1 | - |
| DOCK_IFP::A:VAL9 | 1 | - |
| DOCK_IFP::B:ALA209 | 1 | - |
| DOCK_IFP::B:ALA244 | 1 | - |
| DOCK_IFP::B:ALA77 | 1 | - |
| DOCK_IFP::B:ALA90 | 1 | - |
| DOCK_IFP::B:ARG116 | 1 | - |
| DOCK_IFP::B:ARG46 | 1 | - |
| DOCK_IFP::B:ARG74 | 1 | - |
| DOCK_IFP::B:ASN245 | 1 | - |
| DOCK_IFP::B:ASP13 | 1 | - |
| DOCK_IFP::B:ASP71 | 1 | - |
| DOCK_IFP::B:CYS72 | 1 | - |
| DOCK_IFP::B:GLU115 | 1 | - |
| DOCK_IFP::B:GLU82 | 1 | - |
| DOCK_IFP::B:GLY246 | 1 | - |
| DOCK_IFP::B:GLY73 | 1 | - |
| DOCK_IFP::B:GLY77 | 1 | - |
| DOCK_IFP::B:GLY85 | 1 | - |
| DOCK_IFP::B:HIS14 | 1 | - |
| DOCK_IFP::B:ILE15 | 1 | - |
| DOCK_IFP::B:LEU73 | 1 | - |
| DOCK_IFP::B:LYS89 | 1 | - |
| DOCK_IFP::B:MET70 | 1 | - |
| DOCK_IFP::B:PHE83 | 1 | - |
| DOCK_IFP::B:PRO18 | 1 | - |
| DOCK_IFP::B:SER74 | 1 | - |
| DOCK_IFP::B:SER76 | 1 | - |
| DOCK_IFP::B:TRP81 | 1 | - |
| DOCK_IFP::B:TYR408 | 1 | - |
| DOCK_IFP::B:TYR49 | 1 | - |
| DOCK_IFP::B:VAL88 | 1 | - |
| DOCK_IFP::C:ALA338 | 1 | - |
| DOCK_IFP::C:ALA338 | 1 | - |
| DOCK_IFP::C:ALA363 | 1 | - |
| DOCK_IFP::C:ALA363 | 1 | - |
| DOCK_IFP::C:ALA365 | 1 | - |
| DOCK_IFP::C:ALA365 | 1 | - |
| DOCK_IFP::C:ASP327 | 1 | - |
| DOCK_IFP::C:ASP327 | 1 | - |
| DOCK_IFP::C:CYS52 | 1 | - |
| DOCK_IFP::C:CYS52 | 1 | - |
| DOCK_IFP::C:CYS57 | 1 | - |
| DOCK_IFP::C:CYS57 | 1 | - |
| DOCK_IFP::C:GLU202 | 1 | - |
| DOCK_IFP::C:GLU202 | 1 | - |
| DOCK_IFP::C:GLY56 | 1 | - |
| DOCK_IFP::C:GLY56 | 1 | - |
| DOCK_IFP::C:ILE199 | 1 | - |
| DOCK_IFP::C:ILE199 | 1 | - |
| DOCK_IFP::C:LEU334 | 1 | - |
| DOCK_IFP::C:LEU334 | 1 | - |
| DOCK_IFP::C:LYS60 | 1 | - |
| DOCK_IFP::C:LYS60 | 1 | - |
| DOCK_IFP::C:MET333 | 1 | - |
| DOCK_IFP::C:MET333 | 1 | - |
| DOCK_IFP::C:NDP800 | 1 | - |
| DOCK_IFP::C:NDP800 | 1 | - |
| DOCK_IFP::C:PHE182 | 1 | - |
| DOCK_IFP::C:PHE182 | 1 | - |
| DOCK_IFP::C:PHE203 | 1 | - |
| DOCK_IFP::C:PHE203 | 1 | - |
| DOCK_IFP::C:PHE367 | 1 | - |
| DOCK_IFP::C:PHE367 | 1 | - |
| DOCK_IFP::C:PRO336 | 1 | - |
| DOCK_IFP::C:PRO336 | 1 | - |
| DOCK_IFP::C:PRO435 | 1 | - |
| DOCK_IFP::C:SER14 | 1 | - |
| DOCK_IFP::C:SER14 | 1 | - |
| DOCK_IFP::C:SER178 | 1 | - |
| DOCK_IFP::C:SER178 | 1 | - |
| DOCK_IFP::C:SER364 | 1 | - |
| DOCK_IFP::C:SER364 | 1 | - |
| DOCK_IFP::C:THR335 | 1 | - |
| DOCK_IFP::C:THR335 | 1 | - |
| DOCK_IFP::C:THR51 | 1 | - |
| DOCK_IFP::C:THR51 | 1 | - |
| DOCK_IFP::D:ARG287 | 1 | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_MAX_CLASH_OVERLAP | 0.622419 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.622366 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.622456 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.675149 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.722288 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.622483 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.622450 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.622451 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.622411 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.633562 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.622447 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.625690 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.652516 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.622407 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.622471 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.622435 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_PRE_RANK | 0.621289 | - |
| DOCK_PRE_RANK | 2.408875 | - |
| DOCK_PRE_RANK | 2.161916 | - |
| DOCK_PRE_RANK | 0.459695 | - |
| DOCK_PRE_RANK | 2.193653 | - |
| DOCK_PRE_RANK | 0.925917 | - |
| DOCK_PRE_RANK | 2.248670 | - |
| DOCK_PRE_RANK | 2.656671 | - |
| DOCK_PRE_RANK | 3.361655 | - |
| DOCK_PRE_RANK | 4.020045 | - |
| DOCK_PRE_RANK | 2.233201 | - |
| DOCK_PRE_RANK | 2.968077 | - |
| DOCK_PRE_RANK | 3.323006 | - |
| DOCK_PRE_RANK | 3.714889 | - |
| DOCK_PRE_RANK | 3.111560 | - |
| DOCK_PRE_RANK | 4.384604 | - |
| DOCK_PRIMARY_POSE_ID | 299 | - |
| DOCK_PRIMARY_POSE_ID | 1627 | - |
| DOCK_PRIMARY_POSE_ID | 2941 | - |
| DOCK_PRIMARY_POSE_ID | 4292 | - |
| DOCK_PRIMARY_POSE_ID | 4976 | - |
| DOCK_PRIMARY_POSE_ID | 6992 | - |
| DOCK_PRIMARY_POSE_ID | 7629 | - |
| DOCK_PRIMARY_POSE_ID | 9058 | - |
| DOCK_PRIMARY_POSE_ID | 9849 | - |
| DOCK_PRIMARY_POSE_ID | 12461 | - |
| DOCK_PRIMARY_POSE_ID | 13156 | - |
| DOCK_PRIMARY_POSE_ID | 14447 | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_REPORT_ID | selection_import_t01 | - |
| DOCK_REPORT_ID | selection_import_t03 | - |
| DOCK_REPORT_ID | selection_import_t05 | - |
| DOCK_REPORT_ID | selection_import_t07 | - |
| DOCK_REPORT_ID | selection_import_t07 | - |
| DOCK_REPORT_ID | selection_import_t08 | - |
| DOCK_REPORT_ID | selection_import_t11 | - |
| DOCK_REPORT_ID | selection_import_t12 | - |
| DOCK_REPORT_ID | selection_import_t14 | - |
| DOCK_REPORT_ID | selection_import_t15 | - |
| DOCK_REPORT_ID | selection_import_t19 | - |
| DOCK_REPORT_ID | selection_import_t19 | - |
| DOCK_REPORT_ID | selection_import_t20 | - |
| DOCK_REPORT_ID | selection_import_t20 | - |
| DOCK_REPORT_ID | selection_import_t22 | - |
| DOCK_REPORT_ID | selection_import_t22 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA10;A:ARG29;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:TYR122;A:VAL116;A:VAL9 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO93;A:THR54;A:TRP47;A:VAL49 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG17;A:ASP181;A:ASP232;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:MET183;A:MET233;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR194;A:VAL230;D:ARG287 | - |
| DOCK_RESIDUE_CONTACTS | 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:VAL206 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA96;A:ARG14;A:ASN175;A:ASP161;A:CYS168;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL164;A:VAL206 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA96;A:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:LYS13;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TYR174;A:TYR98;A:VAL211 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:SER218;A:VAL187;A:VAL188;A:VAL221 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLU115;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:PRO18;B:SER74;B:TYR49 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG22;A:ARG342;A:ARG50;A:ASN20;A:ASP44;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU382;A:PRO340;A:PRO344;A:THR21;A:THR285 | - |
| DOCK_RESIDUE_CONTACTS | B:ALA209;B:ALA244;B:ALA77;B:ALA90;B:ARG74;B:ASN245;B:ASP71;B:GLU82;B:GLY246;B:GLY85;B:LEU73;B:LYS89;B:MET70;B:PHE83;B:SER76;B:TRP81;B:TYR408;B:VAL88 | - |
| DOCK_RESIDUE_CONTACTS | C:ALA338;C:ALA363;C:ALA365;C:ASP327;C:CYS52;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER14;C:SER178;C:SER364;C:THR335;C:THR51 | - |
| DOCK_RESIDUE_CONTACTS | C:ALA338;C:ALA363;C:ALA365;C:ASP327;C:CYS52;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:PRO435;C:SER14;C:SER178;C:SER364;C:THR335;C:THR51 | - |
| DOCK_RESIDUE_CONTACTS | A:ASN402;A:GLU466;A:GLU467;A:LEU399;A:LYS407;A:PHE396;A:PRO398;A:SER464;A:THR397;A:THR463 | - |
| DOCK_RESIDUE_CONTACTS | A:ASN402;A:GLU466;A:GLU467;A:LEU399;A:LYS407;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER464;A:THR397;A:THR463 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA158;A:ALA24;A:ASN126;A:ASN41;A:ASP129;A:ASP68;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU130;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA24;A:ASN126;A:ASN41;A:ASP129;A:ASP68;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU130;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69 | - |
| DOCK_SCAFFOLD | c1ccc(COc2ccc(Cc3nnco3)c(OCc3ccccc3)c2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(COc2ccc(Cc3nnco3)c(OCc3ccccc3)c2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(COc2ccc(Cc3nnco3)c(OCc3ccccc3)c2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(COc2ccc(Cc3nnco3)c(OCc3ccccc3)c2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(COc2ccc(Cc3nnco3)c(OCc3ccccc3)c2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(COc2ccc(Cc3nnco3)c(OCc3ccccc3)c2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(COc2ccc(Cc3nnco3)c(OCc3ccccc3)c2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(COc2ccc(Cc3nnco3)c(OCc3ccccc3)c2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(COc2ccc(Cc3nnco3)c(OCc3ccccc3)c2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(COc2ccc(Cc3nnco3)c(OCc3ccccc3)c2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(COc2ccc(Cc3nnco3)c(OCc3ccccc3)c2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(COc2ccc(Cc3nnco3)c(OCc3ccccc3)c2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(COc2ccc(Cc3nnco3)c(OCc3ccccc3)c2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(COc2ccc(Cc3nnco3)c(OCc3ccccc3)c2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(COc2ccc(Cc3nnco3)c(OCc3ccccc3)c2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(COc2ccc(Cc3nnco3)c(OCc3ccccc3)c2)cc1 | - |
| DOCK_SCORE | -23.176600 | - |
| DOCK_SCORE | -22.233600 | - |
| DOCK_SCORE | -20.595200 | - |
| DOCK_SCORE | -27.476100 | - |
| DOCK_SCORE | -27.716300 | - |
| DOCK_SCORE | -25.229000 | - |
| DOCK_SCORE | -23.284000 | - |
| DOCK_SCORE | -23.044100 | - |
| DOCK_SCORE | -20.101200 | - |
| DOCK_SCORE | -18.202300 | - |
| DOCK_SCORE | -28.540800 | - |
| DOCK_SCORE | -28.606800 | - |
| DOCK_SCORE | -13.483600 | - |
| DOCK_SCORE | -18.796800 | - |
| DOCK_SCORE | -28.848800 | - |
| DOCK_SCORE | -26.852900 | - |
| DOCK_SCORE_INTER | -25.633700 | - |
| DOCK_SCORE_INTER | -27.077700 | - |
| DOCK_SCORE_INTER | -29.651600 | - |
| DOCK_SCORE_INTER | -31.746800 | - |
| DOCK_SCORE_INTER | -36.718300 | - |
| DOCK_SCORE_INTER | -33.738900 | - |
| DOCK_SCORE_INTER | -23.691600 | - |
| DOCK_SCORE_INTER | -28.071200 | - |
| DOCK_SCORE_INTER | -22.568300 | - |
| DOCK_SCORE_INTER | -24.725200 | - |
| DOCK_SCORE_INTER | -33.486900 | - |
| DOCK_SCORE_INTER | -34.915800 | - |
| DOCK_SCORE_INTER | -20.372800 | - |
| DOCK_SCORE_INTER | -22.028500 | - |
| DOCK_SCORE_INTER | -38.136800 | - |
| DOCK_SCORE_INTER | -32.915400 | - |
| DOCK_SCORE_INTER_KCAL | -6.122507 | - |
| DOCK_SCORE_INTER_KCAL | -6.467400 | - |
| DOCK_SCORE_INTER_KCAL | -7.082166 | - |
| DOCK_SCORE_INTER_KCAL | -7.582596 | - |
| DOCK_SCORE_INTER_KCAL | -8.770019 | - |
| DOCK_SCORE_INTER_KCAL | -8.058401 | - |
| DOCK_SCORE_INTER_KCAL | -5.658644 | - |
| DOCK_SCORE_INTER_KCAL | -6.704694 | - |
| DOCK_SCORE_INTER_KCAL | -5.390348 | - |
| DOCK_SCORE_INTER_KCAL | -5.905515 | - |
| DOCK_SCORE_INTER_KCAL | -7.998212 | - |
| DOCK_SCORE_INTER_KCAL | -8.339499 | - |
| DOCK_SCORE_INTER_KCAL | -4.865962 | - |
| DOCK_SCORE_INTER_KCAL | -5.261419 | - |
| DOCK_SCORE_INTER_KCAL | -9.108822 | - |
| DOCK_SCORE_INTER_KCAL | -7.861712 | - |
| DOCK_SCORE_INTER_NORM | -0.854458 | - |
| DOCK_SCORE_INTER_NORM | -0.902589 | - |
| DOCK_SCORE_INTER_NORM | -0.988386 | - |
| DOCK_SCORE_INTER_NORM | -1.058230 | - |
| DOCK_SCORE_INTER_NORM | -1.223940 | - |
| DOCK_SCORE_INTER_NORM | -1.124630 | - |
| DOCK_SCORE_INTER_NORM | -0.789720 | - |
| DOCK_SCORE_INTER_NORM | -0.935706 | - |
| DOCK_SCORE_INTER_NORM | -0.752278 | - |
| DOCK_SCORE_INTER_NORM | -0.824173 | - |
| DOCK_SCORE_INTER_NORM | -1.116230 | - |
| DOCK_SCORE_INTER_NORM | -1.163860 | - |
| DOCK_SCORE_INTER_NORM | -0.679093 | - |
| DOCK_SCORE_INTER_NORM | -0.734284 | - |
| DOCK_SCORE_INTER_NORM | -1.271230 | - |
| DOCK_SCORE_INTER_NORM | -1.097180 | - |
| DOCK_SCORE_INTRA | 2.457160 | - |
| DOCK_SCORE_INTRA | 4.844080 | - |
| DOCK_SCORE_INTRA | 9.056440 | - |
| DOCK_SCORE_INTRA | 4.270650 | - |
| DOCK_SCORE_INTRA | 9.001990 | - |
| DOCK_SCORE_INTRA | 8.509860 | - |
| DOCK_SCORE_INTRA | 0.407640 | - |
| DOCK_SCORE_INTRA | 5.027120 | - |
| DOCK_SCORE_INTRA | 2.467120 | - |
| DOCK_SCORE_INTRA | 6.522940 | - |
| DOCK_SCORE_INTRA | 4.937810 | - |
| DOCK_SCORE_INTRA | 6.303450 | - |
| DOCK_SCORE_INTRA | 6.889170 | - |
| DOCK_SCORE_INTRA | 3.231740 | - |
| DOCK_SCORE_INTRA | 9.288070 | - |
| DOCK_SCORE_INTRA | 6.062520 | - |
| DOCK_SCORE_INTRA_KCAL | 0.586883 | - |
| DOCK_SCORE_INTRA_KCAL | 1.156989 | - |
| DOCK_SCORE_INTRA_KCAL | 2.163094 | - |
| DOCK_SCORE_INTRA_KCAL | 1.020028 | - |
| DOCK_SCORE_INTRA_KCAL | 2.150089 | - |
| DOCK_SCORE_INTRA_KCAL | 2.032546 | - |
| DOCK_SCORE_INTRA_KCAL | 0.097363 | - |
| DOCK_SCORE_INTRA_KCAL | 1.200708 | - |
| DOCK_SCORE_INTRA_KCAL | 0.589262 | - |
| DOCK_SCORE_INTRA_KCAL | 1.557978 | - |
| DOCK_SCORE_INTRA_KCAL | 1.179376 | - |
| DOCK_SCORE_INTRA_KCAL | 1.505554 | - |
| DOCK_SCORE_INTRA_KCAL | 1.645451 | - |
| DOCK_SCORE_INTRA_KCAL | 0.771888 | - |
| DOCK_SCORE_INTRA_KCAL | 2.218418 | - |
| DOCK_SCORE_INTRA_KCAL | 1.448009 | - |
| DOCK_SCORE_INTRA_NORM | 0.081905 | - |
| DOCK_SCORE_INTRA_NORM | 0.161469 | - |
| DOCK_SCORE_INTRA_NORM | 0.301881 | - |
| DOCK_SCORE_INTRA_NORM | 0.142355 | - |
| DOCK_SCORE_INTRA_NORM | 0.300066 | - |
| DOCK_SCORE_INTRA_NORM | 0.283662 | - |
| DOCK_SCORE_INTRA_NORM | 0.013588 | - |
| DOCK_SCORE_INTRA_NORM | 0.167571 | - |
| DOCK_SCORE_INTRA_NORM | 0.082237 | - |
| DOCK_SCORE_INTRA_NORM | 0.217431 | - |
| DOCK_SCORE_INTRA_NORM | 0.164594 | - |
| DOCK_SCORE_INTRA_NORM | 0.210115 | - |
| DOCK_SCORE_INTRA_NORM | 0.229639 | - |
| DOCK_SCORE_INTRA_NORM | 0.107725 | - |
| DOCK_SCORE_INTRA_NORM | 0.309602 | - |
| DOCK_SCORE_INTRA_NORM | 0.202084 | - |
| DOCK_SCORE_KCAL | -5.535638 | - |
| DOCK_SCORE_KCAL | -5.310406 | - |
| DOCK_SCORE_KCAL | -4.919081 | - |
| DOCK_SCORE_KCAL | -6.562557 | - |
| DOCK_SCORE_KCAL | -6.619927 | - |
| DOCK_SCORE_KCAL | -6.025846 | - |
| DOCK_SCORE_KCAL | -5.561290 | - |
| DOCK_SCORE_KCAL | -5.503991 | - |
| DOCK_SCORE_KCAL | -4.801091 | - |
| DOCK_SCORE_KCAL | -4.347547 | - |
| DOCK_SCORE_KCAL | -6.816856 | - |
| DOCK_SCORE_KCAL | -6.832620 | - |
| DOCK_SCORE_KCAL | -3.220504 | - |
| DOCK_SCORE_KCAL | -4.489540 | - |
| DOCK_SCORE_KCAL | -6.890420 | - |
| DOCK_SCORE_KCAL | -6.413708 | - |
| DOCK_SCORE_NORM | -0.772553 | - |
| DOCK_SCORE_NORM | -0.741120 | - |
| DOCK_SCORE_NORM | -0.686505 | - |
| DOCK_SCORE_NORM | -0.915870 | - |
| DOCK_SCORE_NORM | -0.923876 | - |
| DOCK_SCORE_NORM | -0.840967 | - |
| DOCK_SCORE_NORM | -0.776132 | - |
| DOCK_SCORE_NORM | -0.768136 | - |
| DOCK_SCORE_NORM | -0.670041 | - |
| DOCK_SCORE_NORM | -0.606742 | - |
| DOCK_SCORE_NORM | -0.951359 | - |
| DOCK_SCORE_NORM | -0.953559 | - |
| DOCK_SCORE_NORM | -0.449454 | - |
| DOCK_SCORE_NORM | -0.626559 | - |
| DOCK_SCORE_NORM | -0.961625 | - |
| DOCK_SCORE_NORM | -0.895096 | - |
| 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 | 0.008379 | - |
| DOCK_SCORE_RESTR | 0.005566 | - |
| 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 | 0.000279 | - |
| DOCK_SCORE_RESTR_NORM | 0.000186 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_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_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SOURCE_FILE | T01_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T03_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T05_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 | T11_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T12_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 | T19_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T19_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_FILE | T22_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T22_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FORMULA | C24H24N3O3+ | - |
| DOCK_SOURCE_FORMULA | C24H24N3O3+ | - |
| DOCK_SOURCE_FORMULA | C24H24N3O3+ | - |
| DOCK_SOURCE_FORMULA | C24H24N3O3+ | - |
| DOCK_SOURCE_FORMULA | C24H24N3O3+ | - |
| DOCK_SOURCE_FORMULA | C24H24N3O3+ | - |
| DOCK_SOURCE_FORMULA | C24H24N3O3+ | - |
| DOCK_SOURCE_FORMULA | C24H24N3O3+ | - |
| DOCK_SOURCE_FORMULA | C24H24N3O3+ | - |
| DOCK_SOURCE_FORMULA | C24H24N3O3+ | - |
| DOCK_SOURCE_FORMULA | C24H24N3O3+ | - |
| DOCK_SOURCE_FORMULA | C24H24N3O3+ | - |
| DOCK_SOURCE_FORMULA | C24H24N3O3+ | - |
| DOCK_SOURCE_FORMULA | C24H24N3O3+ | - |
| DOCK_SOURCE_FORMULA | C24H24N3O3+ | - |
| DOCK_SOURCE_FORMULA | C24H24N3O3+ | - |
| DOCK_SOURCE_HBA | 5.000000 | - |
| DOCK_SOURCE_HBA | 5.000000 | - |
| DOCK_SOURCE_HBA | 5.000000 | - |
| DOCK_SOURCE_HBA | 5.000000 | - |
| DOCK_SOURCE_HBA | 5.000000 | - |
| DOCK_SOURCE_HBA | 5.000000 | - |
| DOCK_SOURCE_HBA | 5.000000 | - |
| DOCK_SOURCE_HBA | 5.000000 | - |
| DOCK_SOURCE_HBA | 5.000000 | - |
| DOCK_SOURCE_HBA | 5.000000 | - |
| DOCK_SOURCE_HBA | 5.000000 | - |
| DOCK_SOURCE_HBA | 5.000000 | - |
| DOCK_SOURCE_HBA | 5.000000 | - |
| DOCK_SOURCE_HBA | 5.000000 | - |
| DOCK_SOURCE_HBA | 5.000000 | - |
| DOCK_SOURCE_HBA | 5.000000 | - |
| DOCK_SOURCE_HBD | 1.000000 | - |
| DOCK_SOURCE_HBD | 1.000000 | - |
| DOCK_SOURCE_HBD | 1.000000 | - |
| DOCK_SOURCE_HBD | 1.000000 | - |
| DOCK_SOURCE_HBD | 1.000000 | - |
| DOCK_SOURCE_HBD | 1.000000 | - |
| DOCK_SOURCE_HBD | 1.000000 | - |
| DOCK_SOURCE_HBD | 1.000000 | - |
| DOCK_SOURCE_HBD | 1.000000 | - |
| DOCK_SOURCE_HBD | 1.000000 | - |
| DOCK_SOURCE_HBD | 1.000000 | - |
| DOCK_SOURCE_HBD | 1.000000 | - |
| DOCK_SOURCE_HBD | 1.000000 | - |
| DOCK_SOURCE_HBD | 1.000000 | - |
| DOCK_SOURCE_HBD | 1.000000 | - |
| DOCK_SOURCE_HBD | 1.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 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 | 3.560300 | - |
| DOCK_SOURCE_LOGP | 3.560300 | - |
| DOCK_SOURCE_LOGP | 3.560300 | - |
| DOCK_SOURCE_LOGP | 3.560300 | - |
| DOCK_SOURCE_LOGP | 3.560300 | - |
| DOCK_SOURCE_LOGP | 3.560300 | - |
| DOCK_SOURCE_LOGP | 3.560300 | - |
| DOCK_SOURCE_LOGP | 3.560300 | - |
| DOCK_SOURCE_LOGP | 3.560300 | - |
| DOCK_SOURCE_LOGP | 3.560300 | - |
| DOCK_SOURCE_LOGP | 3.560300 | - |
| DOCK_SOURCE_LOGP | 3.560300 | - |
| DOCK_SOURCE_LOGP | 3.560300 | - |
| DOCK_SOURCE_LOGP | 3.560300 | - |
| DOCK_SOURCE_LOGP | 3.560300 | - |
| DOCK_SOURCE_LOGP | 3.560300 | - |
| DOCK_SOURCE_MW | 402.474000 | - |
| DOCK_SOURCE_MW | 402.474000 | - |
| DOCK_SOURCE_MW | 402.474000 | - |
| DOCK_SOURCE_MW | 402.474000 | - |
| DOCK_SOURCE_MW | 402.474000 | - |
| DOCK_SOURCE_MW | 402.474000 | - |
| DOCK_SOURCE_MW | 402.474000 | - |
| DOCK_SOURCE_MW | 402.474000 | - |
| DOCK_SOURCE_MW | 402.474000 | - |
| DOCK_SOURCE_MW | 402.474000 | - |
| DOCK_SOURCE_MW | 402.474000 | - |
| DOCK_SOURCE_MW | 402.474000 | - |
| DOCK_SOURCE_MW | 402.474000 | - |
| DOCK_SOURCE_MW | 402.474000 | - |
| DOCK_SOURCE_MW | 402.474000 | - |
| DOCK_SOURCE_MW | 402.474000 | - |
| DOCK_SOURCE_NAME | TC358 | - |
| DOCK_SOURCE_NAME | TC359 | - |
| DOCK_SOURCE_NAME | TC358 | - |
| DOCK_SOURCE_NAME | TC359 | - |
| DOCK_SOURCE_NAME | TC358 | - |
| DOCK_SOURCE_NAME | TC358 | - |
| DOCK_SOURCE_NAME | TC358 | - |
| DOCK_SOURCE_NAME | TC359 | - |
| DOCK_SOURCE_NAME | TC358 | - |
| DOCK_SOURCE_NAME | TC359 | - |
| DOCK_SOURCE_NAME | TC358 | - |
| DOCK_SOURCE_NAME | TC359 | - |
| DOCK_SOURCE_NAME | TC358 | - |
| DOCK_SOURCE_NAME | TC359 | - |
| DOCK_SOURCE_NAME | TC359 | - |
| DOCK_SOURCE_NAME | TC358 | - |
| 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 | 85.020000 | - |
| DOCK_SOURCE_TPSA | 85.020000 | - |
| DOCK_SOURCE_TPSA | 85.020000 | - |
| DOCK_SOURCE_TPSA | 85.020000 | - |
| DOCK_SOURCE_TPSA | 85.020000 | - |
| DOCK_SOURCE_TPSA | 85.020000 | - |
| DOCK_SOURCE_TPSA | 85.020000 | - |
| DOCK_SOURCE_TPSA | 85.020000 | - |
| DOCK_SOURCE_TPSA | 85.020000 | - |
| DOCK_SOURCE_TPSA | 85.020000 | - |
| DOCK_SOURCE_TPSA | 85.020000 | - |
| DOCK_SOURCE_TPSA | 85.020000 | - |
| DOCK_SOURCE_TPSA | 85.020000 | - |
| DOCK_SOURCE_TPSA | 85.020000 | - |
| DOCK_SOURCE_TPSA | 85.020000 | - |
| DOCK_SOURCE_TPSA | 85.020000 | - |
| DOCK_STRAIN_DELTA | 25.368737 | - |
| DOCK_STRAIN_DELTA | 34.280709 | - |
| DOCK_STRAIN_DELTA | 21.227959 | - |
| DOCK_STRAIN_DELTA | 33.929184 | - |
| DOCK_STRAIN_DELTA | 28.872854 | - |
| DOCK_STRAIN_DELTA | 27.210202 | - |
| DOCK_STRAIN_DELTA | 16.150329 | - |
| DOCK_STRAIN_DELTA | 26.995823 | - |
| DOCK_STRAIN_DELTA | 30.346775 | - |
| DOCK_STRAIN_DELTA | 17.280449 | - |
| DOCK_STRAIN_DELTA | 29.434465 | - |
| DOCK_STRAIN_DELTA | 34.205662 | - |
| DOCK_STRAIN_DELTA | 30.604043 | - |
| DOCK_STRAIN_DELTA | 25.695723 | - |
| DOCK_STRAIN_DELTA | 36.431596 | - |
| DOCK_STRAIN_DELTA | 31.968904 | - |
| DOCK_STRAIN_OK | 1 | - |
| 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_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_TARGET | T01 | - |
| DOCK_TARGET | T03 | - |
| DOCK_TARGET | T05 | - |
| DOCK_TARGET | T07 | - |
| DOCK_TARGET | T07 | - |
| DOCK_TARGET | T08 | - |
| DOCK_TARGET | T11 | - |
| DOCK_TARGET | T12 | - |
| DOCK_TARGET | T14 | - |
| DOCK_TARGET | T15 | - |
| DOCK_TARGET | T19 | - |
| DOCK_TARGET | T19 | - |
| DOCK_TARGET | T20 | - |
| DOCK_TARGET | T20 | - |
| DOCK_TARGET | T22 | - |
| DOCK_TARGET | T22 | - |
| EXACT_MASS | 402.18121804808993 | Da |
| FORMULA | C24H24N3O3+ | - |
| HBA | 5 | - |
| HBD | 1 | - |
| LOGP | 3.5603000000000025 | - |
| MOL_WEIGHT | 402.47400000000016 | g/mol |
| QED_SCORE | 0.46267997702495595 | - |
| ROTATABLE_BONDS | 9 | - |
| TPSA | 85.02000000000001 | 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 |
0.5079880905865612 | -27.4761 | 15 | 0.79 | - | Best pose |
| T01 | T01 | selection_import_t01 | 1 native pose available |
0.6541166288479228 | -23.1766 | 12 | 0.57 | - | Best pose |
| T08 | T08 | selection_import_t08 | 1 native pose available |
0.9617741215431999 | -25.229 | 11 | 0.58 | - | Best pose |
| T05 | T05 | selection_import_t05 | 1 native pose available |
2.18855395233315 | -20.5952 | 14 | 0.82 | - | Best pose |
| T11 | T11 | selection_import_t11 | 1 native pose available |
2.2689055911488274 | -23.284 | 12 | 0.67 | - | Best pose |
| T19 | T19 | selection_import_t19 | 2 native pose available |
2.2729413366463573 | -28.5408 | 8 | 0.30 | - | Best pose |
| T03 | T03 | selection_import_t03 | 1 native pose available |
2.457874472716344 | -22.2336 | 9 | 0.45 | - | Best pose |
| T12 | T12 | selection_import_t12 | 1 native pose available |
2.6921673697430357 | -23.0441 | 14 | 0.88 | - | Best pose |
| T22 | T22 | selection_import_t22 | 2 native pose available |
3.164995907995662 | -28.8488 | 18 | 0.86 | - | Best pose |
| T20 | T20 | selection_import_t20 | 2 native pose available |
3.36488331222722 | -13.4836 | 6 | 0.75 | - | Best pose |
| T14 | T14 | selection_import_t14 | 1 native pose available |
3.403056279509119 | -20.1012 | 8 | 0.53 | - | Best pose |
| T15 | T15 | selection_import_t15 | 1 native pose available |
4.041594586258085 | -18.2023 | 7 | 0.54 | - | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 230 | 0.5079880905865612 | -1.05823 | -27.4761 | 7 | 16 | 15 | 0.79 | 0.50 | 0.40 | 0.40 | - | no | geometry warning; 10 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 33.9 | Open pose |
| 229 | 2.2323899897137838 | -1.22394 | -27.7163 | 4 | 18 | 13 | 0.68 | 0.50 | 0.40 | 0.40 | - | no | geometry warning; 12 clashes; 1 protein clash; 7 cofactor-context clashes; moderate strain Δ 28.9 | Open pose |
T01 — T01 1 poses · report selection_import_t01
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 299 | 0.6541166288479228 | -0.854458 | -23.1766 | 4 | 15 | 12 | 0.57 | 0.40 | 0.40 | 0.40 | - | no | geometry warning; 11 clashes; 1 protein contact clash; 1 cofactor-context clash; moderate strain Δ 25.4 | Open pose |
T08 — T08 1 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 235 | 0.9617741215431999 | -1.12463 | -25.229 | 6 | 14 | 11 | 0.58 | 0.00 | 0.40 | 0.40 | - | no | geometry warning; 11 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 27.2 | Open pose |
T05 — T05 1 poses · report selection_import_t05
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 231 | 2.18855395233315 | -0.988386 | -20.5952 | 6 | 18 | 14 | 0.82 | 0.57 | 0.50 | 0.60 | - | no | geometry warning; 11 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 21.2 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 218 | 2.2689055911488274 | -0.78972 | -23.284 | 2 | 18 | 12 | 0.67 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 11 clashes; 1 protein clash | Open pose |
T19 — T19 2 poses · report selection_import_t19
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 259 | 2.2729413366463573 | -1.11623 | -28.5408 | 6 | 22 | 8 | 0.30 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 29.4 | Open pose |
| 260 | 3.0169256640293716 | -1.16386 | -28.6068 | 6 | 23 | 8 | 0.30 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 13 clashes; 2 protein clashes; high strain Δ 34.2 | Open pose |
T03 — T03 1 poses · report selection_import_t03
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 272 | 2.457874472716344 | -0.902589 | -22.2336 | 4 | 14 | 9 | 0.45 | 0.29 | 0.20 | 0.20 | - | no | geometry warning; 11 clashes; 1 protein clash; high strain Δ 34.3 | Open pose |
T12 — T12 1 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 177 | 2.6921673697430357 | -0.935706 | -23.0441 | 7 | 17 | 14 | 0.88 | 0.50 | 0.40 | 0.40 | - | no | geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 27.0 | Open pose |
T22 — T22 2 poses · report selection_import_t22
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 210 | 3.164995907995662 | -1.27123 | -28.8488 | 8 | 23 | 18 | 0.86 | 0.27 | 0.27 | 0.27 | - | no | geometry warning; 11 clashes; 2 protein clashes; high strain Δ 36.4 | Open pose |
| 209 | 4.429054136335406 | -1.09718 | -26.8529 | 8 | 22 | 17 | 0.81 | 0.27 | 0.27 | 0.27 | - | no | geometry warning; 11 clashes; 3 protein clashes; high strain Δ 32.0 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 276 | 3.36488331222722 | -0.679093 | -13.4836 | 5 | 10 | 6 | 0.75 | 0.50 | 1.00 | 1.00 | - | no | geometry warning; 11 clashes; 2 protein clashes; high strain Δ 30.6 | Open pose |
| 277 | 3.748241609510073 | -0.734284 | -18.7968 | 5 | 12 | 7 | 0.88 | 0.50 | 1.00 | 1.00 | - | no | geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 25.7 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 250 | 3.403056279509119 | -0.752278 | -20.1012 | 5 | 15 | 8 | 0.53 | 0.17 | 0.20 | 0.20 | - | no | geometry warning; 16 clashes; 2 protein clashes; high strain Δ 30.3 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 363 | 4.041594586258085 | -0.824173 | -18.2023 | 6 | 18 | 7 | 0.54 | - | - | - | - | no | geometry warning; 11 clashes; 3 protein clashes | Open pose |
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Structural Profile Fingerprint
Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.
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ADMET Profile
Computed from structure using RDKit. Indicative only — not a substitute for experimental data.
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3D Conformer
ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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