target large_string | compound_id large_string | label int8 | n_poses int16 | gnina_best_minimized_affinity float64 | gnina_mean_minimized_affinity float64 | gnina_std_minimized_affinity float64 | gnina_best_cnn_score float64 | gnina_mean_cnn_score float64 | gnina_std_cnn_score float64 | gnina_best_cnn_affinity float64 | gnina_mean_cnn_affinity float64 | gnina_std_cnn_affinity float64 | gnina_best_cnn_vs float64 | gnina_mean_cnn_vs float64 | gnina_std_cnn_vs float64 | receptor_pdb large_string | crystal_structure large_string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
aa2ar | CHEMBL293102 | 1 | 9 | -7.76087 | -7.284781 | 0.280306 | 0.613958 | 0.445851 | 0.138414 | 6.84645 | 6.862166 | 0.183336 | 4.203433 | 3.078357 | 0.984792 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL296389 | 1 | 9 | -9.67168 | -9.661016 | 0.315033 | 0.619855 | 0.311104 | 0.16725 | 6.86006 | 6.501908 | 0.277828 | 4.252242 | 2.065409 | 1.194549 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL297685 | 1 | 9 | -8.94488 | -8.91421 | 0.207163 | 0.383016 | 0.190582 | 0.10398 | 6.34429 | 5.806766 | 0.330928 | 2.429965 | 1.139562 | 0.682645 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL300624 | 1 | 9 | -8.38415 | -8.391331 | 0.283887 | 0.656711 | 0.280531 | 0.195732 | 6.22971 | 5.677889 | 0.360219 | 4.091119 | 1.660918 | 1.249239 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL303198 | 1 | 9 | -9.12395 | -9.313318 | 0.383014 | 0.720807 | 0.414973 | 0.165877 | 6.61737 | 6.167148 | 0.274886 | 4.769847 | 2.603819 | 1.159381 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL312449 | 1 | 9 | -7.56921 | -7.706519 | 0.133981 | 0.5365 | 0.313567 | 0.09937 | 6.15307 | 5.734981 | 0.216008 | 3.301122 | 1.815166 | 0.641185 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL314313 | 1 | 18 | -8.98794 | -8.467171 | 0.381198 | 0.423166 | 0.199009 | 0.098001 | 5.83879 | 5.713936 | 0.38105 | 2.470777 | 1.164623 | 0.624973 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL315150 | 1 | 9 | -7.43136 | -7.8448 | 0.340911 | 0.579702 | 0.315487 | 0.14841 | 6.29959 | 5.992857 | 0.271126 | 3.651885 | 1.922302 | 0.981821 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL315562 | 1 | 9 | -9.59101 | -8.899082 | 0.405943 | 0.623729 | 0.299885 | 0.180789 | 6.66195 | 6.009904 | 0.379179 | 4.155251 | 1.860849 | 1.204809 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL317580 | 1 | 9 | -10.134 | -8.087884 | 0.845605 | 0.211205 | 0.07611 | 0.068276 | 7.13172 | 5.963077 | 0.443009 | 1.506255 | 0.478103 | 0.466445 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL321218 | 1 | 9 | -7.90124 | -8.42047 | 0.222959 | 0.197439 | 0.094742 | 0.050836 | 6.79508 | 6.63146 | 0.223102 | 1.341614 | 0.636446 | 0.35468 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL321505 | 1 | 9 | -8.3729 | -8.016321 | 0.204338 | 0.521761 | 0.304917 | 0.103626 | 5.67759 | 5.395104 | 0.232934 | 2.962345 | 1.665439 | 0.618473 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL323621 | 1 | 9 | -9.34283 | -9.134199 | 0.441803 | 0.767397 | 0.283432 | 0.210456 | 7.67272 | 6.702958 | 0.498009 | 5.888022 | 1.998563 | 1.645187 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL325237 | 1 | 9 | -8.54404 | -8.093698 | 0.444711 | 0.238525 | 0.128768 | 0.071028 | 5.62834 | 5.27217 | 0.451648 | 1.3425 | 0.706865 | 0.432355 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL327708 | 1 | 9 | -8.15548 | -8.272484 | 0.28619 | 0.311201 | 0.129864 | 0.087066 | 7.12356 | 6.666362 | 0.307837 | 2.216859 | 0.889078 | 0.640721 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL330982 | 1 | 18 | -9.75528 | -9.798591 | 0.241029 | 0.601069 | 0.381605 | 0.139754 | 6.67104 | 6.200124 | 0.303421 | 4.009755 | 2.40723 | 0.959996 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL334873 | 1 | 9 | -7.50297 | -7.319337 | 0.19661 | 0.599434 | 0.342379 | 0.182956 | 6.35157 | 5.827747 | 0.379115 | 3.807347 | 2.05899 | 1.182523 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL336608 | 1 | 27 | -9.43752 | -9.141303 | 0.566403 | 0.226548 | 0.059675 | 0.048869 | 7.51216 | 6.582126 | 0.391408 | 1.701865 | 0.403445 | 0.351255 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL340868 | 1 | 18 | -6.42219 | -6.602182 | 0.755222 | 0.296567 | 0.125841 | 0.07361 | 6.16343 | 5.67946 | 0.452875 | 1.82787 | 0.734817 | 0.464927 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL353323 | 1 | 27 | -9.12832 | -8.481772 | 0.387857 | 0.801992 | 0.214528 | 0.221595 | 7.74856 | 6.585837 | 0.579618 | 6.214283 | 1.523232 | 1.726811 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL354419 | 1 | 9 | -9.40727 | -9.906896 | 0.478072 | 0.140257 | 0.052686 | 0.03487 | 6.31351 | 5.82395 | 0.194484 | 0.885514 | 0.312971 | 0.223586 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL359463 | 1 | 36 | -8.16757 | -8.380826 | 0.182612 | 0.711544 | 0.231338 | 0.135371 | 6.5868 | 6.127671 | 0.301852 | 4.686798 | 1.44795 | 0.904984 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL360029 | 1 | 9 | -10.0699 | -9.707261 | 0.532053 | 0.4786 | 0.195125 | 0.156045 | 6.7669 | 6.187369 | 0.387087 | 3.238638 | 1.264337 | 1.074651 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL360124 | 1 | 9 | -10.668 | -9.87017 | 0.681521 | 0.762333 | 0.366908 | 0.187286 | 6.26601 | 5.647102 | 0.347553 | 4.776786 | 2.134827 | 1.227329 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL360136 | 1 | 36 | -8.09314 | -8.519862 | 0.315714 | 0.519335 | 0.198616 | 0.112206 | 6.47596 | 5.913094 | 0.289631 | 3.363193 | 1.200972 | 0.735799 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL360166 | 1 | 9 | -8.75752 | -8.543489 | 0.263405 | 0.657655 | 0.218068 | 0.193101 | 7.64695 | 6.51814 | 0.560068 | 5.029055 | 1.514481 | 1.482335 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL360241 | 1 | 9 | -9.43382 | -9.874688 | 0.41526 | 0.546118 | 0.265281 | 0.128789 | 6.67946 | 6.214441 | 0.292907 | 3.647773 | 1.683391 | 0.892112 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL360446 | 1 | 9 | -9.32113 | -9.02812 | 0.146377 | 0.660122 | 0.235284 | 0.175952 | 6.05375 | 5.391551 | 0.32048 | 3.996214 | 1.322995 | 1.080349 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL360619 | 1 | 27 | -9.01308 | -8.799623 | 0.3893 | 0.439156 | 0.151345 | 0.148378 | 7.13703 | 6.289789 | 0.505566 | 3.13427 | 1.019979 | 1.04122 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL360707 | 1 | 18 | -9.17444 | -9.667477 | 0.335371 | 0.807622 | 0.342312 | 0.241825 | 7.33763 | 6.737621 | 0.479326 | 5.926031 | 2.409692 | 1.812876 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL361826 | 1 | 9 | -8.30069 | -8.746224 | 0.279049 | 0.465644 | 0.193631 | 0.14032 | 6.82227 | 6.578631 | 0.372997 | 3.176749 | 1.289586 | 0.970108 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL362253 | 1 | 9 | -7.53477 | -7.624217 | 0.209331 | 0.779205 | 0.476173 | 0.199537 | 6.06874 | 5.758862 | 0.332128 | 4.728793 | 2.805402 | 1.300486 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL363377 | 1 | 9 | -8.84697 | -8.628468 | 0.222481 | 0.508054 | 0.159395 | 0.142409 | 6.12074 | 5.324752 | 0.332794 | 3.109666 | 0.894174 | 0.880505 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL363647 | 1 | 18 | -9.14116 | -8.797724 | 0.389821 | 0.629729 | 0.168375 | 0.176353 | 6.8339 | 5.80777 | 0.449468 | 4.303505 | 1.051123 | 1.219879 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL366472 | 1 | 27 | -8.36732 | -8.622523 | 0.367678 | 0.798726 | 0.235819 | 0.186799 | 7.12987 | 6.905342 | 0.457969 | 5.694813 | 1.685949 | 1.386115 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL367572 | 1 | 36 | -8.26147 | -8.520849 | 0.270855 | 0.765542 | 0.299907 | 0.184819 | 6.69228 | 5.928119 | 0.444544 | 5.123221 | 1.855124 | 1.259343 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL368525 | 1 | 9 | -9.08462 | -9.108854 | 0.180665 | 0.243436 | 0.148872 | 0.07694 | 6.82835 | 6.639074 | 0.22722 | 1.662266 | 0.9928 | 0.527014 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL368619 | 1 | 54 | -8.29962 | -8.304436 | 0.264294 | 0.665008 | 0.170069 | 0.173671 | 6.77764 | 6.148807 | 0.411203 | 4.507185 | 1.101219 | 1.17871 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL369070 | 1 | 36 | -8.94099 | -8.615823 | 0.295288 | 0.777013 | 0.255268 | 0.247888 | 7.61833 | 6.565834 | 0.583622 | 5.919541 | 1.813969 | 1.896952 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL369338 | 1 | 9 | -10.5677 | -10.608592 | 0.49396 | 0.318587 | 0.123324 | 0.079843 | 6.5128 | 5.8757 | 0.337695 | 2.074893 | 0.74931 | 0.537705 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL369373 | 1 | 36 | -8.49199 | -8.648951 | 0.277561 | 0.837824 | 0.311269 | 0.267606 | 7.42396 | 6.882904 | 0.513126 | 6.219972 | 2.265366 | 2.074202 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL369573 | 1 | 9 | -9.35692 | -9.72853 | 0.565724 | 0.610689 | 0.36006 | 0.15135 | 6.07346 | 5.584074 | 0.372534 | 3.708995 | 2.062666 | 0.972727 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL372475 | 1 | 9 | -8.70251 | -8.774972 | 0.391306 | 0.5075 | 0.18761 | 0.118833 | 6.6647 | 6.145756 | 0.23077 | 3.382335 | 1.177242 | 0.814365 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL373026 | 1 | 9 | -9.06782 | -8.818049 | 0.219565 | 0.83452 | 0.334788 | 0.234126 | 6.85044 | 5.974404 | 0.490103 | 5.716829 | 2.107143 | 1.646094 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL373560 | 1 | 27 | -8.94329 | -8.620101 | 0.296217 | 0.735368 | 0.245033 | 0.194948 | 7.33689 | 6.425099 | 0.449149 | 5.395314 | 1.644683 | 1.408483 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL373700 | 1 | 27 | -9.02847 | -9.06967 | 0.447189 | 0.235064 | 0.097103 | 0.05885 | 6.67128 | 6.359066 | 0.31094 | 1.568178 | 0.62499 | 0.389826 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL373941 | 1 | 27 | -9.08685 | -9.32565 | 0.646801 | 0.537226 | 0.130959 | 0.155918 | 7.52964 | 6.949523 | 0.257953 | 4.045118 | 0.945251 | 1.177085 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL374149 | 1 | 27 | -8.3147 | -9.049254 | 0.679976 | 0.321145 | 0.086894 | 0.064499 | 7.48386 | 6.908942 | 0.189683 | 2.403404 | 0.607641 | 0.475562 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL374881 | 1 | 27 | -9.46768 | -10.093032 | 0.521376 | 0.199463 | 0.059473 | 0.041541 | 6.58248 | 6.376207 | 0.260924 | 1.312961 | 0.384985 | 0.280851 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL375128 | 1 | 27 | -8.74858 | -8.718408 | 0.188684 | 0.575695 | 0.154963 | 0.133095 | 7.05271 | 6.395075 | 0.392577 | 4.06021 | 1.027161 | 0.947154 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL376346 | 1 | 54 | -9.19415 | -9.465132 | 0.526962 | 0.739158 | 0.108696 | 0.160501 | 7.45161 | 6.212433 | 0.418904 | 5.507917 | 0.730395 | 1.175824 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL383568 | 1 | 18 | -8.59901 | -8.766326 | 0.453256 | 0.697547 | 0.267067 | 0.157251 | 6.47547 | 5.980276 | 0.39809 | 4.516945 | 1.650357 | 1.04752 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL392136 | 1 | 9 | -9.19474 | -9.35587 | 0.251767 | 0.522446 | 0.284466 | 0.14638 | 6.34668 | 5.937552 | 0.314439 | 3.315798 | 1.733106 | 0.970427 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL393410 | 1 | 18 | -8.51175 | -8.350793 | 0.18509 | 0.609788 | 0.192735 | 0.183826 | 7.56544 | 6.658943 | 0.615546 | 4.613315 | 1.383528 | 1.399824 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL39503 | 1 | 36 | -7.98324 | -7.359266 | 0.371211 | 0.645966 | 0.250334 | 0.179198 | 7.12267 | 6.203474 | 0.372041 | 4.601003 | 1.607609 | 1.240616 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL398046 | 1 | 9 | -9.12029 | -8.684556 | 0.243172 | 0.244508 | 0.092407 | 0.068828 | 6.26393 | 5.589491 | 0.345249 | 1.531581 | 0.538626 | 0.435783 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL398272 | 1 | 9 | -8.32657 | -7.596224 | 0.907131 | 0.47749 | 0.324496 | 0.135189 | 6.89585 | 6.289809 | 0.462051 | 3.292699 | 2.093082 | 0.918555 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL401321 | 1 | 9 | -7.73868 | -7.62801 | 0.183755 | 0.573407 | 0.435488 | 0.124667 | 5.93295 | 5.646979 | 0.259504 | 3.401995 | 2.490356 | 0.792153 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL402389 | 1 | 9 | -8.95925 | -8.314677 | 0.391563 | 0.473508 | 0.289644 | 0.09548 | 6.50794 | 5.991103 | 0.302392 | 3.081562 | 1.759872 | 0.652786 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL404864 | 1 | 9 | -9.77788 | -9.292703 | 0.5669 | 0.402455 | 0.231565 | 0.115605 | 7.242 | 6.914156 | 0.560246 | 2.914579 | 1.656254 | 0.858506 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL405234 | 1 | 9 | -6.98335 | -6.836836 | 0.232181 | 0.736284 | 0.509954 | 0.168489 | 6.33016 | 5.970548 | 0.321226 | 4.660796 | 3.090041 | 1.106968 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL406298 | 1 | 9 | -6.29832 | -6.556361 | 0.241496 | 0.655876 | 0.357772 | 0.129494 | 5.4805 | 5.075404 | 0.20605 | 3.594528 | 1.841442 | 0.751454 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL406314 | 1 | 18 | -6.10449 | -6.635911 | 0.335 | 0.632304 | 0.467978 | 0.082725 | 6.23583 | 5.704584 | 0.260635 | 3.94294 | 2.686822 | 0.575887 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL406315 | 1 | 9 | -6.69164 | -6.816846 | 0.232883 | 0.760904 | 0.469065 | 0.115345 | 6.26969 | 5.770746 | 0.187024 | 4.770632 | 2.725981 | 0.783786 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL406921 | 1 | 18 | -9.4836 | -8.137553 | 1.243165 | 0.445609 | 0.184256 | 0.136793 | 7.31175 | 6.181071 | 0.781647 | 3.258182 | 1.228109 | 1.011358 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL407049 | 1 | 9 | -8.58488 | -8.414944 | 0.121325 | 0.161851 | 0.097902 | 0.051687 | 5.76945 | 5.692 | 0.342663 | 0.933791 | 0.572938 | 0.324409 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL408624 | 1 | 9 | -7.88328 | -7.661222 | 0.292244 | 0.625775 | 0.463912 | 0.081462 | 6.35864 | 5.823876 | 0.233052 | 3.979078 | 2.717324 | 0.582357 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL408703 | 1 | 9 | -8.18232 | -7.835592 | 0.304732 | 0.696797 | 0.421763 | 0.130456 | 6.36765 | 5.731003 | 0.305628 | 4.436959 | 2.45372 | 0.899337 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL409419 | 1 | 27 | -8.31363 | -8.483773 | 1.146645 | 0.584976 | 0.255937 | 0.149531 | 7.33694 | 6.59904 | 0.760911 | 4.291934 | 1.790711 | 1.116168 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL409460 | 1 | 18 | -9.54713 | -8.55394 | 0.994253 | 0.574383 | 0.275632 | 0.171994 | 7.47717 | 6.892463 | 0.59075 | 4.294759 | 1.98442 | 1.300013 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL409700 | 1 | 9 | -8.90404 | -8.357613 | 0.391847 | 0.382764 | 0.194356 | 0.132244 | 7.10401 | 6.253832 | 0.579898 | 2.719159 | 1.288444 | 0.924856 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL409711 | 1 | 9 | -8.55444 | -7.958824 | 1.316406 | 0.526501 | 0.221853 | 0.16799 | 7.35882 | 6.24797 | 0.858731 | 3.874426 | 1.517669 | 1.278256 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL409915 | 1 | 9 | -8.0242 | -8.054877 | 0.371849 | 0.59341 | 0.239163 | 0.142803 | 6.22149 | 5.704353 | 0.283976 | 3.691894 | 1.397847 | 0.911173 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL410678 | 1 | 9 | -9.33502 | -8.627342 | 0.424015 | 0.437082 | 0.243864 | 0.097995 | 6.35537 | 5.804127 | 0.396814 | 2.777818 | 1.444953 | 0.661334 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL411034 | 1 | 9 | -9.3909 | -8.880287 | 0.343365 | 0.218687 | 0.10003 | 0.079634 | 6.09417 | 5.610267 | 0.33979 | 1.332716 | 0.586965 | 0.494542 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL418564 | 1 | 18 | -9.4935 | -9.381581 | 0.29923 | 0.386274 | 0.162132 | 0.099358 | 7.17656 | 6.706741 | 0.291701 | 2.772119 | 1.112397 | 0.711275 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL420307 | 1 | 9 | -9.12442 | -8.830734 | 0.356795 | 0.178342 | 0.068032 | 0.047791 | 5.73455 | 5.418541 | 0.234135 | 1.022711 | 0.377151 | 0.278008 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL423542 | 1 | 9 | -9.66959 | -9.060243 | 0.284865 | 0.597943 | 0.170794 | 0.174674 | 7.05394 | 6.146968 | 0.555842 | 4.217854 | 1.13692 | 1.255229 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL423739 | 1 | 9 | -9.57527 | -8.915066 | 0.451424 | 0.208268 | 0.106809 | 0.053469 | 6.37726 | 5.921791 | 0.369387 | 1.328179 | 0.649062 | 0.351521 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL426530 | 1 | 9 | -8.05295 | -8.663409 | 0.501672 | 0.335932 | 0.214671 | 0.057706 | 5.80677 | 5.626838 | 0.144829 | 1.95068 | 1.213234 | 0.344498 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL426821 | 1 | 18 | -7.13208 | -7.205701 | 0.197962 | 0.879744 | 0.30838 | 0.177779 | 6.30642 | 5.417133 | 0.338967 | 5.548035 | 1.723728 | 1.144016 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL426952 | 1 | 18 | -9.29666 | -9.244642 | 0.544913 | 0.592324 | 0.215464 | 0.160525 | 7.3215 | 6.557523 | 0.473385 | 4.3367 | 1.481625 | 1.224184 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL429125 | 1 | 9 | -9.33918 | -8.289442 | 0.486202 | 0.60873 | 0.1981 | 0.189807 | 7.38741 | 6.486028 | 0.5517 | 4.496938 | 1.385819 | 1.405074 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL442670 | 1 | 18 | -9.24802 | -8.622475 | 0.384775 | 0.588582 | 0.189853 | 0.154242 | 6.75259 | 5.876783 | 0.378914 | 3.974453 | 1.16571 | 1.041252 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL446616 | 1 | 9 | -10.7792 | -10.194971 | 0.414822 | 0.239608 | 0.09345 | 0.063632 | 6.93659 | 6.154438 | 0.589998 | 1.662062 | 0.607473 | 0.453939 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL447192 | 1 | 9 | -8.5575 | -8.35644 | 0.172352 | 0.658604 | 0.324135 | 0.150537 | 5.90252 | 5.472711 | 0.365799 | 3.887423 | 1.819277 | 0.932962 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL449596 | 1 | 9 | -8.27784 | -7.727881 | 0.338687 | 0.570323 | 0.260931 | 0.169211 | 6.25839 | 5.555119 | 0.503702 | 3.569304 | 1.528083 | 1.089729 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL449710 | 1 | 27 | -8.97084 | -8.836402 | 0.382649 | 0.672603 | 0.139222 | 0.182636 | 7.05801 | 6.289327 | 0.403721 | 4.747239 | 0.929474 | 1.280854 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL452454 | 1 | 9 | -8.8898 | -8.748151 | 0.208199 | 0.535059 | 0.314987 | 0.175984 | 7.52073 | 6.934323 | 0.422785 | 4.024034 | 2.247097 | 1.313724 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL456068 | 1 | 9 | -7.80373 | -7.665157 | 0.141575 | 0.650627 | 0.419625 | 0.15123 | 6.72678 | 6.318803 | 0.330586 | 4.376625 | 2.699384 | 1.079381 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL456069 | 1 | 9 | -7.54449 | -7.396509 | 0.211629 | 0.616852 | 0.432796 | 0.117421 | 6.58673 | 6.216271 | 0.310531 | 4.063038 | 2.721043 | 0.84115 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL456287 | 1 | 9 | -8.9801 | -9.07522 | 0.861235 | 0.521551 | 0.257309 | 0.160892 | 6.89451 | 6.336823 | 0.699921 | 3.595839 | 1.731437 | 1.141894 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL457102 | 1 | 9 | -8.14072 | -7.97849 | 0.41352 | 0.283626 | 0.172944 | 0.049685 | 6.37176 | 6.25248 | 0.125637 | 1.807197 | 1.085832 | 0.327207 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL460799 | 1 | 9 | -7.72292 | -7.46416 | 0.222918 | 0.646917 | 0.240325 | 0.163486 | 6.17321 | 5.50918 | 0.354792 | 3.993554 | 1.373863 | 1.033522 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL461650 | 1 | 9 | -7.18807 | -7.422258 | 0.265391 | 0.484685 | 0.220463 | 0.142201 | 5.86605 | 5.267791 | 0.432344 | 2.843186 | 1.21518 | 0.861935 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL462501 | 1 | 9 | -8.36072 | -7.698507 | 0.367502 | 0.469238 | 0.212137 | 0.144014 | 6.09859 | 5.408624 | 0.466485 | 2.86169 | 1.209666 | 0.895803 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL464928 | 1 | 9 | -9.80698 | -9.24921 | 0.449279 | 0.279876 | 0.181037 | 0.058573 | 7.6945 | 7.257991 | 0.22257 | 2.153506 | 1.325064 | 0.466936 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL466021 | 1 | 9 | -8.374 | -8.330592 | 0.161675 | 0.570112 | 0.340896 | 0.178867 | 7.05118 | 6.751468 | 0.360497 | 4.019962 | 2.361462 | 1.300578 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL466035 | 1 | 9 | -8.05083 | -8.093076 | 0.171908 | 0.413548 | 0.15877 | 0.119783 | 7.05885 | 6.460693 | 0.308301 | 2.919173 | 1.061229 | 0.856857 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL466453 | 1 | 18 | -8.20791 | -8.176013 | 0.151875 | 0.580022 | 0.247761 | 0.160847 | 7.12999 | 6.660925 | 0.271719 | 4.135551 | 1.688382 | 1.145564 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
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