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 | CHEMBL100382 | 1 | 9 | -9.29226 | -8.942308 | 0.583555 | 0.365588 | 0.149552 | 0.12494 | 7.31275 | 6.447144 | 0.760282 | 2.673454 | 1.052812 | 0.922205 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL106265 | 1 | 9 | -7.728 | -7.337794 | 0.243545 | 0.676112 | 0.408465 | 0.17074 | 5.98186 | 5.343664 | 0.433524 | 4.044407 | 2.252765 | 1.043989 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1079801 | 1 | 9 | -6.88754 | -6.91599 | 0.393608 | 0.316216 | 0.235885 | 0.045253 | 5.35522 | 5.173087 | 0.15204 | 1.693406 | 1.223219 | 0.252897 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1082005 | 1 | 9 | -8.84275 | -7.975893 | 0.994653 | 0.296555 | 0.214488 | 0.088413 | 6.23927 | 5.864412 | 0.502993 | 1.850287 | 1.300612 | 0.574142 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1086846 | 1 | 9 | -8.26656 | -8.844149 | 0.541962 | 0.600692 | 0.323156 | 0.137998 | 6.14603 | 5.588407 | 0.331257 | 3.691871 | 1.848545 | 0.89327 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1086847 | 1 | 9 | -7.86712 | -8.609737 | 0.549029 | 0.618891 | 0.33452 | 0.159363 | 6.10231 | 5.541584 | 0.423932 | 3.776665 | 1.919483 | 1.022888 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1086956 | 1 | 9 | -7.79113 | -7.561177 | 0.25892 | 0.525316 | 0.382451 | 0.106651 | 6.0841 | 5.710496 | 0.163615 | 3.196075 | 2.198714 | 0.665253 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1086977 | 1 | 8 | -8.72112 | -9.220168 | 0.666705 | 0.601434 | 0.330315 | 0.14151 | 6.23476 | 5.687731 | 0.367984 | 3.749797 | 1.927761 | 0.925788 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1087078 | 1 | 9 | -8.58516 | -8.623066 | 0.226146 | 0.514132 | 0.41252 | 0.083951 | 6.22198 | 6.126941 | 0.131941 | 3.198919 | 2.53781 | 0.560169 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1087079 | 1 | 9 | -8.75045 | -8.773346 | 0.249347 | 0.553811 | 0.403989 | 0.1086 | 6.67411 | 6.251431 | 0.282252 | 3.696196 | 2.549588 | 0.762416 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1087183 | 1 | 9 | -10.2296 | -9.849902 | 0.713402 | 0.605305 | 0.338675 | 0.159412 | 6.73476 | 6.4069 | 0.335175 | 4.076584 | 2.21755 | 1.08888 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1087185 | 1 | 18 | -10.1662 | -10.488542 | 0.430716 | 0.498187 | 0.215155 | 0.126978 | 6.64482 | 6.371538 | 0.345581 | 3.310363 | 1.407418 | 0.870954 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1087462 | 1 | 9 | -10.0933 | -9.640574 | 0.832492 | 0.487855 | 0.277354 | 0.121645 | 6.91361 | 6.318903 | 0.326054 | 3.372839 | 1.788821 | 0.875288 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1087701 | 1 | 9 | -10.242 | -9.980408 | 0.851606 | 0.530932 | 0.293854 | 0.130543 | 7.08702 | 6.614383 | 0.239931 | 3.762726 | 1.970183 | 0.938064 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1087709 | 1 | 9 | -10.0885 | -9.795659 | 0.767429 | 0.557213 | 0.283901 | 0.151111 | 7.00292 | 6.417801 | 0.36148 | 3.902118 | 1.869589 | 1.080379 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1087714 | 1 | 18 | -9.72235 | -9.893588 | 0.503213 | 0.587734 | 0.248033 | 0.150622 | 7.08905 | 6.379524 | 0.302569 | 4.166476 | 1.622021 | 1.07481 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1087727 | 1 | 18 | -9.51351 | -10.268958 | 0.63161 | 0.408839 | 0.189888 | 0.110121 | 7.22271 | 6.490038 | 0.350761 | 2.952926 | 1.267392 | 0.803817 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1087819 | 1 | 18 | -10.6086 | -10.148876 | 0.682172 | 0.591238 | 0.290991 | 0.180567 | 7.39061 | 6.700102 | 0.388653 | 4.369609 | 2.016431 | 1.356242 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1087820 | 1 | 9 | -10.6883 | -10.076407 | 0.611797 | 0.504671 | 0.21149 | 0.114231 | 7.16167 | 6.588971 | 0.236781 | 3.614287 | 1.419694 | 0.843419 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1088235 | 1 | 18 | -9.44379 | -10.121275 | 0.56251 | 0.534099 | 0.238641 | 0.128726 | 6.82831 | 6.451907 | 0.349088 | 3.646994 | 1.577216 | 0.92116 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1088236 | 1 | 18 | -9.65481 | -10.013836 | 0.652588 | 0.489174 | 0.21536 | 0.125743 | 6.53855 | 6.289772 | 0.353466 | 3.198489 | 1.389861 | 0.866736 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1088247 | 1 | 9 | -9.644 | -9.799692 | 0.62486 | 0.534055 | 0.266795 | 0.16286 | 6.74219 | 6.291432 | 0.436391 | 3.6007 | 1.741123 | 1.122555 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1088253 | 1 | 9 | -9.38155 | -8.786824 | 0.668391 | 0.484622 | 0.277109 | 0.112174 | 6.99752 | 6.475859 | 0.407045 | 3.391152 | 1.833912 | 0.799477 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1088393 | 1 | 18 | -9.51712 | -9.700158 | 0.457678 | 0.607043 | 0.320452 | 0.159932 | 6.65079 | 6.405952 | 0.283159 | 4.037316 | 2.092325 | 1.10364 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1088398 | 1 | 9 | -9.04071 | -8.278019 | 0.38797 | 0.604548 | 0.405061 | 0.091788 | 6.37368 | 5.961342 | 0.219895 | 3.853195 | 2.43191 | 0.642433 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1088665 | 1 | 9 | -9.7576 | -9.803743 | 0.584667 | 0.566572 | 0.288137 | 0.164097 | 6.8566 | 6.459 | 0.32722 | 3.884758 | 1.909162 | 1.166106 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1092271 | 1 | 9 | -7.1277 | -7.115166 | 0.206555 | 0.480669 | 0.290143 | 0.132236 | 6.03721 | 5.637486 | 0.277022 | 2.9019 | 1.667303 | 0.820386 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1093313 | 1 | 9 | -8.15265 | -8.136972 | 0.257258 | 0.435638 | 0.181848 | 0.098149 | 5.78619 | 5.274519 | 0.260366 | 2.520684 | 0.98229 | 0.590579 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1093479 | 1 | 9 | -8.97455 | -8.175588 | 0.450798 | 0.535166 | 0.253791 | 0.150196 | 6.78632 | 6.143434 | 0.468017 | 3.631808 | 1.626296 | 1.049006 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1093480 | 1 | 9 | -8.73898 | -8.412791 | 0.365819 | 0.342516 | 0.201735 | 0.08938 | 6.25633 | 6.124674 | 0.310071 | 2.142893 | 1.256512 | 0.580997 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1094547 | 1 | 9 | -9.8906 | -9.346403 | 0.81265 | 0.347201 | 0.222632 | 0.100307 | 6.94338 | 6.549361 | 0.326356 | 2.410748 | 1.484691 | 0.704805 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1094548 | 1 | 18 | -9.01986 | -9.882501 | 0.864209 | 0.515483 | 0.238155 | 0.10462 | 7.1018 | 6.474401 | 0.422627 | 3.660857 | 1.568187 | 0.769199 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1095172 | 1 | 18 | -9.43683 | -9.626494 | 0.594317 | 0.646092 | 0.259852 | 0.150356 | 7.37938 | 6.512521 | 0.329427 | 4.767758 | 1.738348 | 1.111762 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1095488 | 1 | 18 | -9.25689 | -9.688075 | 0.570436 | 0.486099 | 0.244766 | 0.12657 | 6.78287 | 6.413772 | 0.249381 | 3.297146 | 1.596983 | 0.869437 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1095490 | 1 | 9 | -9.53011 | -9.716246 | 0.372587 | 0.507486 | 0.265228 | 0.139687 | 6.51674 | 6.483532 | 0.206986 | 3.307154 | 1.738954 | 0.943625 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1095695 | 1 | 9 | -7.31189 | -7.227991 | 0.180777 | 0.654027 | 0.402021 | 0.121414 | 6.00011 | 5.536762 | 0.242307 | 3.924234 | 2.252044 | 0.778347 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1095811 | 1 | 9 | -9.54532 | -10.126438 | 0.389686 | 0.596913 | 0.285612 | 0.161134 | 7.09004 | 6.73509 | 0.248579 | 4.232137 | 1.959632 | 1.186145 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1095813 | 1 | 9 | -9.92491 | -10.198114 | 0.400165 | 0.393424 | 0.200921 | 0.113712 | 7.02623 | 6.692242 | 0.295023 | 2.764288 | 1.364304 | 0.798289 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1095822 | 1 | 9 | -9.84742 | -9.353139 | 0.878458 | 0.40975 | 0.262789 | 0.108552 | 6.65255 | 6.049141 | 0.376459 | 2.725882 | 1.609608 | 0.703435 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1095999 | 1 | 9 | -8.67965 | -9.018953 | 0.448929 | 0.491308 | 0.295301 | 0.114265 | 5.62138 | 5.340214 | 0.269447 | 2.761829 | 1.600221 | 0.665455 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1096134 | 1 | 17 | -9.61588 | -9.826872 | 0.696722 | 0.512866 | 0.248335 | 0.142589 | 6.69783 | 6.374504 | 0.274447 | 3.435089 | 1.617538 | 0.972533 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1098458 | 1 | 18 | -9.6125 | -10.044995 | 0.559649 | 0.562774 | 0.24786 | 0.142351 | 7.09273 | 6.61376 | 0.37416 | 3.991604 | 1.681778 | 1.034124 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1098765 | 1 | 9 | -10.8386 | -10.038919 | 0.60787 | 0.241534 | 0.147426 | 0.052645 | 6.77184 | 6.483957 | 0.159548 | 1.63563 | 0.96203 | 0.361123 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1099028 | 1 | 9 | -9.66921 | -10.35062 | 0.519951 | 0.545815 | 0.247508 | 0.141006 | 6.74155 | 6.536506 | 0.213208 | 3.679639 | 1.640993 | 0.968982 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1099368 | 1 | 18 | -9.81888 | -9.789439 | 0.545905 | 0.638504 | 0.265209 | 0.151983 | 7.15227 | 6.358634 | 0.408386 | 4.566753 | 1.742132 | 1.091237 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL110047 | 1 | 9 | -8.74809 | -8.190324 | 0.39201 | 0.552667 | 0.18843 | 0.180707 | 6.64497 | 5.806336 | 0.460664 | 3.672456 | 1.171768 | 1.206067 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL112631 | 1 | 9 | -8.26093 | -8.106017 | 0.328928 | 0.344676 | 0.200095 | 0.094745 | 5.98537 | 5.594646 | 0.287148 | 2.063013 | 1.142704 | 0.587614 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL112773 | 1 | 9 | -8.54315 | -8.432152 | 0.419239 | 0.233878 | 0.137417 | 0.068113 | 5.72102 | 5.666156 | 0.261164 | 1.338021 | 0.790088 | 0.414292 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL113142 | 1 | 27 | -8.49514 | -8.553336 | 0.348055 | 0.771117 | 0.28168 | 0.177104 | 7.05753 | 5.974294 | 0.531124 | 5.442181 | 1.763499 | 1.295036 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL113542 | 1 | 18 | -9.84199 | -8.976188 | 0.462081 | 0.617504 | 0.170256 | 0.126488 | 6.74442 | 5.929756 | 0.324212 | 4.164706 | 1.039924 | 0.857499 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL113967 | 1 | 18 | -10.1003 | -9.245096 | 0.41101 | 0.626512 | 0.240721 | 0.144489 | 6.6469 | 6.023399 | 0.34867 | 4.164363 | 1.494814 | 0.986414 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1170519 | 1 | 9 | -8.26204 | -6.921217 | 0.84953 | 0.403405 | 0.177133 | 0.131093 | 6.20528 | 5.563466 | 0.58276 | 2.503241 | 1.05321 | 0.838248 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1171164 | 1 | 9 | -9.00496 | -9.02891 | 0.418337 | 0.099043 | 0.048667 | 0.020391 | 6.69278 | 6.245801 | 0.188597 | 0.662872 | 0.307442 | 0.141085 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1171718 | 1 | 9 | -7.82852 | -7.457128 | 0.703305 | 0.20855 | 0.101879 | 0.073494 | 6.14478 | 5.640529 | 0.45335 | 1.281494 | 0.603577 | 0.466841 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1172276 | 1 | 9 | -8.62371 | -8.560304 | 0.375539 | 0.229591 | 0.08783 | 0.069069 | 6.52582 | 5.930998 | 0.310472 | 1.49827 | 0.540764 | 0.452732 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL118164 | 1 | 9 | -8.92941 | -8.904212 | 0.322288 | 0.672472 | 0.317237 | 0.196652 | 6.4409 | 5.703294 | 0.401617 | 4.331325 | 1.885542 | 1.272794 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1221457 | 1 | 9 | -8.06396 | -8.17847 | 0.656249 | 0.45263 | 0.266441 | 0.118254 | 6.24119 | 5.799373 | 0.439609 | 2.82495 | 1.591207 | 0.764957 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1222145 | 1 | 9 | -8.02243 | -8.006572 | 0.343851 | 0.38067 | 0.205449 | 0.08642 | 5.78307 | 5.388982 | 0.283167 | 2.201441 | 1.122117 | 0.521499 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1222303 | 1 | 9 | -8.3006 | -8.48077 | 0.523498 | 0.369857 | 0.215809 | 0.078449 | 6.08441 | 5.792864 | 0.357417 | 2.250362 | 1.272308 | 0.505627 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL1222306 | 1 | 9 | -9.0395 | -9.088553 | 0.456849 | 0.314882 | 0.180458 | 0.107466 | 6.42042 | 6.013766 | 0.425061 | 2.021675 | 1.126535 | 0.703627 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL122806 | 1 | 9 | -7.86178 | -8.108117 | 0.447665 | 0.669262 | 0.369478 | 0.128634 | 6.76612 | 6.477286 | 0.238024 | 4.528307 | 2.417561 | 0.914978 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL124788 | 1 | 9 | -8.82991 | -8.686674 | 0.24721 | 0.749882 | 0.404513 | 0.19642 | 7.22937 | 6.476724 | 0.418741 | 5.421174 | 2.698554 | 1.442032 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL130830 | 1 | 9 | -8.10841 | -8.370122 | 0.189384 | 0.487408 | 0.248968 | 0.144127 | 5.85856 | 5.618003 | 0.520684 | 2.855509 | 1.465432 | 0.914566 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL131457 | 1 | 9 | -10.3507 | -9.466072 | 0.561931 | 0.20353 | 0.077919 | 0.063031 | 7.33738 | 6.468538 | 0.50244 | 1.493377 | 0.526127 | 0.460562 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL136689 | 1 | 9 | -8.98042 | -8.775977 | 0.159404 | 0.285142 | 0.081148 | 0.092107 | 6.75109 | 5.943523 | 0.413437 | 1.925019 | 0.518345 | 0.626585 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL144360 | 1 | 9 | -8.45305 | -8.519007 | 0.574052 | 0.184929 | 0.079122 | 0.045322 | 6.9194 | 6.673262 | 0.330222 | 1.279598 | 0.537689 | 0.319358 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL144979 | 1 | 9 | -9.73151 | -7.926108 | 1.091508 | 0.477052 | 0.110335 | 0.144337 | 7.32925 | 5.793566 | 0.655878 | 3.496433 | 0.725947 | 1.053083 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL162666 | 1 | 9 | -7.82194 | -7.222932 | 0.723804 | 0.393564 | 0.285318 | 0.083549 | 6.63628 | 6.151366 | 0.432061 | 2.611801 | 1.787961 | 0.624913 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL163626 | 1 | 9 | -8.08635 | -7.394551 | 0.656205 | 0.356205 | 0.187875 | 0.097634 | 7.25747 | 6.598694 | 0.625856 | 2.585147 | 1.292785 | 0.753058 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL16509 | 1 | 9 | -8.93559 | -8.81194 | 0.312048 | 0.74175 | 0.268155 | 0.199521 | 6.64762 | 5.727699 | 0.442792 | 4.930872 | 1.618929 | 1.356141 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL165760 | 1 | 18 | -8.53971 | -8.760991 | 0.255715 | 0.443042 | 0.184192 | 0.113137 | 6.27626 | 5.397714 | 0.361592 | 2.780647 | 1.032717 | 0.702987 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL166429 | 1 | 9 | -6.76642 | -6.760954 | 0.16082 | 0.492163 | 0.240028 | 0.090756 | 5.09404 | 4.816991 | 0.151752 | 2.507098 | 1.165532 | 0.48262 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL16687 | 1 | 9 | -8.2551 | -8.500201 | 0.206705 | 0.735486 | 0.419193 | 0.169514 | 6.05273 | 5.821476 | 0.314666 | 4.451698 | 2.484879 | 1.084252 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL168334 | 1 | 18 | -7.23125 | -7.281578 | 0.289825 | 0.229818 | 0.160535 | 0.046959 | 5.06223 | 5.181921 | 0.212178 | 1.163392 | 0.834884 | 0.255702 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL16867 | 1 | 9 | -9.67122 | -9.120088 | 0.220835 | 0.621257 | 0.18497 | 0.175741 | 6.81902 | 5.900101 | 0.522056 | 4.236364 | 1.174855 | 1.220252 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL168892 | 1 | 18 | -8.25937 | -8.283225 | 0.236945 | 0.491508 | 0.234665 | 0.102678 | 6.18718 | 5.471803 | 0.274988 | 3.041048 | 1.310662 | 0.654925 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL16929 | 1 | 9 | -8.48497 | -8.606322 | 0.202356 | 0.57703 | 0.218794 | 0.183082 | 6.84408 | 6.572289 | 0.290459 | 3.949239 | 1.483956 | 1.272403 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL17094 | 1 | 9 | -7.59824 | -7.647374 | 0.146083 | 0.607301 | 0.344006 | 0.138707 | 6.22222 | 5.872884 | 0.248671 | 3.77876 | 2.050874 | 0.905202 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL17103 | 1 | 9 | -11.2222 | -9.060087 | 1.073223 | 0.208712 | 0.056041 | 0.056588 | 7.59679 | 6.41055 | 0.488386 | 1.585541 | 0.385868 | 0.44189 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL17302 | 1 | 9 | -8.79578 | -8.968306 | 0.330328 | 0.519051 | 0.181775 | 0.151837 | 6.40178 | 5.784371 | 0.425114 | 3.32285 | 1.106821 | 0.986041 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL173941 | 1 | 54 | -8.67066 | -8.868835 | 0.296522 | 0.68067 | 0.204172 | 0.183552 | 6.96716 | 6.518259 | 0.402895 | 4.742337 | 1.388788 | 1.305827 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL174628 | 1 | 36 | -9.45066 | -8.850264 | 0.380995 | 0.895758 | 0.378738 | 0.22748 | 8.36679 | 7.162558 | 0.45978 | 7.494619 | 2.805642 | 1.866674 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL174979 | 1 | 9 | -8.62396 | -8.629809 | 0.344343 | 0.729205 | 0.290111 | 0.186054 | 6.91659 | 6.09175 | 0.453768 | 5.043612 | 1.841911 | 1.333005 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL175476 | 1 | 9 | -8.89303 | -9.24519 | 0.323746 | 0.635133 | 0.290505 | 0.221685 | 7.15262 | 6.783816 | 0.36831 | 4.542865 | 2.034771 | 1.609967 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL175564 | 1 | 36 | -8.86003 | -8.642726 | 0.309525 | 0.780201 | 0.285274 | 0.256685 | 7.62503 | 6.732157 | 0.505869 | 5.949056 | 2.042884 | 1.963798 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL175664 | 1 | 9 | -9.97054 | -9.932689 | 0.227045 | 0.529428 | 0.146021 | 0.158708 | 7.22701 | 6.329707 | 0.513659 | 3.826181 | 0.990241 | 1.149436 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL175824 | 1 | 18 | -10.2662 | -10.129538 | 0.367428 | 0.475785 | 0.090088 | 0.107416 | 7.56176 | 6.374424 | 0.324946 | 3.597772 | 0.607464 | 0.80531 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL175961 | 1 | 9 | -9.2944 | -8.950143 | 0.291256 | 0.422355 | 0.121772 | 0.127604 | 7.10831 | 6.349298 | 0.511117 | 3.00223 | 0.829176 | 0.917644 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL176039 | 1 | 36 | -10.3551 | -9.444483 | 0.442697 | 0.861935 | 0.271476 | 0.305782 | 8.46595 | 6.955783 | 0.748213 | 7.297099 | 2.108161 | 2.519364 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL176144 | 1 | 9 | -8.77416 | -8.997288 | 0.402341 | 0.662827 | 0.177688 | 0.178928 | 7.29376 | 6.58759 | 0.296292 | 4.834501 | 1.216734 | 1.322752 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL176229 | 1 | 27 | -8.99767 | -9.149878 | 0.274985 | 0.724059 | 0.25731 | 0.205224 | 7.39589 | 6.74 | 0.368626 | 5.355061 | 1.795297 | 1.528913 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL177229 | 1 | 36 | -9.02245 | -9.527948 | 0.510908 | 0.727046 | 0.213106 | 0.250744 | 7.38514 | 6.798446 | 0.688382 | 5.369336 | 1.600373 | 1.978117 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL177330 | 1 | 9 | -7.90461 | -8.210778 | 0.220398 | 0.717064 | 0.444802 | 0.155878 | 6.25415 | 5.737232 | 0.27988 | 4.484626 | 2.594887 | 1.037258 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL177539 | 1 | 36 | -10.0054 | -9.301451 | 0.455621 | 0.794216 | 0.217833 | 0.261821 | 7.96618 | 6.76495 | 0.631053 | 6.326868 | 1.616599 | 2.058805 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL178435 | 1 | 36 | -9.14149 | -9.238621 | 0.40184 | 0.722744 | 0.37896 | 0.198171 | 6.26774 | 5.784708 | 0.431088 | 4.529971 | 2.268413 | 1.29082 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL178589 | 1 | 9 | -8.28065 | -8.214346 | 0.251941 | 0.637942 | 0.362736 | 0.171841 | 6.02448 | 5.630461 | 0.279847 | 3.843269 | 2.087902 | 1.070906 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL17859 | 1 | 144 | -7.73863 | -7.078934 | 0.481482 | 0.716088 | 0.308019 | 0.151004 | 5.62046 | 4.734566 | 0.439838 | 4.024744 | 1.510959 | 0.864425 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL179265 | 1 | 9 | -9.95871 | -9.825063 | 0.737256 | 0.712892 | 0.250353 | 0.252021 | 7.24208 | 6.380326 | 0.401788 | 5.162821 | 1.692115 | 1.798535 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL179478 | 1 | 36 | -8.94358 | -8.512169 | 0.312147 | 0.806475 | 0.301386 | 0.217318 | 7.52911 | 6.77541 | 0.447263 | 6.072039 | 2.122212 | 1.633946 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
aa2ar | CHEMBL179644 | 1 | 9 | -10.5027 | -10.655844 | 0.35768 | 0.394299 | 0.10887 | 0.103589 | 6.40205 | 5.664027 | 0.286807 | 2.524322 | 0.644284 | 0.678242 | dude-vs/aa2ar.tar.gz/dude/aa2ar/receptor.pdbqt | dude-vs/aa2ar.tar.gz/dude/aa2ar/crystal_ligand.mol2 |
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