design_id string | structure_file string | smiles string | vina_kcal_mol float64 | ligand_efficiency float64 | mw float64 | heavy_atoms int64 | tpsa float64 | tpsa_vs_VH032 float64 | clogp float64 | hbd int64 | hba int64 | rotatable_bonds int64 | rings int64 | aromatic_rings int64 | fsp3 float64 | qed float64 | formal_charge int64 | halogens int64 | n_hbonds int64 | n_backbone_hbonds int64 | his110_backbone_hbond int64 | ser111_hbond int64 | n_pi_stacking int64 | best_pi_score float64 | n_hydrophobic int64 |
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41_9GIO_II2609030927446755179286a | structures/41_9GIO_II2609030927446755179286a_complex.pdb | Cc1cccc(-n2cnnc2CCC[C@@]2(O)CCOc3c(-c4ccn5nc(N)nc5c4)cc(F)cc32)c1 | -13.5 | -0.3649 | 499.55 | 37 | 116.38 | 4.75 | 4 | 2 | 7 | 6 | 6 | 5 | 0.259 | 0.363 | 0 | 1 | 2 | 1 | 1 | 0 | 1 | 0.863 | 6 |
41_9GIO_II2609030927446755240185a | structures/41_9GIO_II2609030927446755240185a_complex.pdb | CC(C)C1CCC(NC(=O)[C@@]2(O)CCOc3c(-c4ccn5nc(N)nc5c4)cc(F)cc32)CC1 | -12.3 | -0.3618 | 467.55 | 34 | 114.77 | 3.14 | 3.42 | 3 | 6 | 4 | 5 | 3 | 0.48 | 0.542 | 0 | 1 | 2 | 1 | 1 | 0 | 1 | 0.931 | 5 |
41_9GIO_II2609030927446755214455a | structures/41_9GIO_II2609030927446755214455a_complex.pdb | Cc1ccc(C)c(C[NH+]2CCOC([C@@]3(O)CCOc4c(-c5ccn6nc(N)nc6c5)cc(F)cc43)C2)c1 | -12.1 | -0.327 | 504.59 | 37 | 99.34 | -12.29 | 2.19 | 3 | 6 | 4 | 6 | 4 | 0.357 | 0.394 | 1 | 1 | 2 | 1 | 1 | 0 | 2 | 0.623 | 5 |
41_9GIO_II2609030927446755175346a | structures/41_9GIO_II2609030927446755175346a_complex.pdb | C[NH2+]C(C)(Cc1ccccc1)C[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21 | -12 | -0.3529 | 462.55 | 34 | 102.28 | -9.35 | 2.67 | 3 | 5 | 6 | 5 | 4 | 0.308 | 0.409 | 1 | 1 | 2 | 1 | 1 | 0 | 1 | 0.899 | 7 |
41_9GIO_II2609030927446755194871a | structures/41_9GIO_II2609030927446755194871a_complex.pdb | Cc1cccc2c1CC(C(=O)[C@@]1(O)CCOc3c(-c4ccn5nc(N)nc5c4)cc(F)cc31)C2=O | -11.8 | -0.3371 | 472.48 | 35 | 119.81 | 8.18 | 3.02 | 2 | 7 | 3 | 6 | 4 | 0.231 | 0.44 | 0 | 1 | 3 | 1 | 1 | 0 | 2 | 0.879 | 6 |
41_9GIO_II2609030927446755176042a | structures/41_9GIO_II2609030927446755176042a_complex.pdb | C[NH+](CC(O)c1csc2ccccc12)C[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21 | -11.7 | -0.3162 | 520.61 | 37 | 110.34 | -1.29 | 2.55 | 4 | 7 | 6 | 6 | 5 | 0.259 | 0.274 | 1 | 1 | 2 | 1 | 1 | 0 | 2 | 0.531 | 7 |
41_9GIO_II2608301057166807539068a | structures/41_9GIO_II2608301057166807539068a_complex.pdb | Cn1ncc2ccc(C3(O)C[NH+](CC(O)c4cccc(-c5ccccc5Cl)c4)C3)cc21 | -11.5 | -0.371 | 434.95 | 31 | 62.72 | -48.91 | 2.71 | 3 | 3 | 5 | 5 | 4 | 0.24 | 0.452 | 1 | 1 | 2 | 2 | 1 | 0 | 2 | 0.38 | 8 |
41_9GIO_II2609030927446755228325a | structures/41_9GIO_II2609030927446755228325a_complex.pdb | CCC([NH2+]C[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21)c1ccc(OC)cc1 | -11.5 | -0.3286 | 478.55 | 35 | 111.51 | -0.12 | 2.81 | 3 | 6 | 7 | 5 | 4 | 0.308 | 0.377 | 1 | 1 | 2 | 1 | 1 | 0 | 1 | 0.966 | 6 |
41_9GIO_II2609030927446755229094a | structures/41_9GIO_II2609030927446755229094a_complex.pdb | Nc1nc2cc(-c3cc(F)cc4c3OCC[C@]4(O)CNC(=O)Cc3cc(F)c(F)cc3Cl)ccn2n1 | -11.5 | -0.3194 | 517.9 | 36 | 114.77 | 3.14 | 3.38 | 3 | 6 | 5 | 5 | 4 | 0.208 | 0.35 | 0 | 4 | 2 | 1 | 1 | 0 | 1 | 0.835 | 5 |
41_9GIO_II260903093942179613171a | structures/41_9GIO_II260903093942179613171a_complex.pdb | Cn1ncc2ccc(C3(O)CN(C(=O)c4cc(-c5cccc(Cl)c5)nc(N)n4)C3)cc21 | -11.5 | -0.371 | 434.89 | 31 | 110.16 | -1.47 | 2.61 | 2 | 6 | 3 | 5 | 4 | 0.182 | 0.513 | 0 | 1 | 3 | 2 | 1 | 0 | 3 | 1 | 6 |
41_9GIO_II2609030927446755193436a | structures/41_9GIO_II2609030927446755193436a_complex.pdb | Nc1nc2cc(-c3cc(F)cc4c3OCC[C@]4(O)CN=Cc3c[nH]c4ccccc34)ccn2n1 | -11.4 | -0.3353 | 456.48 | 34 | 113.82 | 2.19 | 3.69 | 3 | 6 | 4 | 6 | 5 | 0.16 | 0.357 | 0 | 1 | 2 | 1 | 1 | 0 | 2 | 0.613 | 5 |
41_9GIO_II2609030927446755201056a | structures/41_9GIO_II2609030927446755201056a_complex.pdb | Cc1c(F)cccc1CNC(=O)C[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21 | -11.4 | -0.3257 | 479.49 | 35 | 114.77 | 3.14 | 3.24 | 3 | 6 | 5 | 5 | 4 | 0.24 | 0.405 | 0 | 2 | 2 | 1 | 1 | 0 | 1 | 0.461 | 7 |
41_9GIO_II2608301057166807258387a | structures/41_9GIO_II2608301057166807258387a_complex.pdb | Cn1ncc2ccc(C3(O)CN(C(=O)Cn4cc(-c5cccc6cnccc56)cn4)C3)cc21 | -11.3 | -0.3424 | 438.49 | 33 | 89.07 | -22.56 | 2.72 | 1 | 5 | 4 | 6 | 5 | 0.2 | 0.466 | 0 | 0 | 2 | 2 | 1 | 0 | 1 | 0.337 | 7 |
41_9GIO_II2608301057166807367651a | structures/41_9GIO_II2608301057166807367651a_complex.pdb | Cn1ncc2ccc(C3(O)C[NH+](CCc4cc(-c5ccccc5)c5ccc(N)nc5n4)C3)cc21 | -11.3 | -0.3324 | 451.55 | 34 | 94.29 | -17.34 | 2.09 | 3 | 5 | 5 | 6 | 5 | 0.222 | 0.381 | 1 | 0 | 3 | 2 | 1 | 0 | 1 | 0.336 | 6 |
41_9GIO_II2608301057166807548423a | structures/41_9GIO_II2608301057166807548423a_complex.pdb | Cn1ncc2ccc(C3(O)CN(c4nnc(-c5cc(F)cc(-c6cccnc6)c5)o4)C3)cc21 | -11.2 | -0.3394 | 442.45 | 33 | 93.1 | -18.53 | 3.53 | 1 | 7 | 4 | 6 | 5 | 0.167 | 0.455 | 0 | 1 | 3 | 2 | 1 | 0 | 3 | 0.59 | 7 |
41_9GIO_II2609030927446755200022a | structures/41_9GIO_II2609030927446755200022a_complex.pdb | Nc1nc2cc(-c3cc(F)cc4c3OCC[C@]4(O)CC(O)CN3CCCc4ccc(F)cc43)ccn2n1 | -11.2 | -0.3027 | 507.54 | 37 | 109.14 | -2.49 | 3.43 | 3 | 7 | 5 | 6 | 4 | 0.333 | 0.38 | 0 | 2 | 3 | 2 | 1 | 0 | 2 | 0.995 | 4 |
41_9GIO_II2609030927446755206703a | structures/41_9GIO_II2609030927446755206703a_complex.pdb | Nc1nc2cc(-c3cc(F)cc4c3OCC[C@]4(O)CC[NH2+]Cc3cnc4ccccc4c3)ccn2n1 | -11.2 | -0.3111 | 485.54 | 36 | 115.17 | 3.54 | 2.79 | 3 | 6 | 6 | 6 | 5 | 0.222 | 0.319 | 1 | 1 | 2 | 1 | 1 | 0 | 2 | 0.973 | 7 |
41_9GIO_II2609030927446755231955a | structures/41_9GIO_II2609030927446755231955a_complex.pdb | Nc1nc2cc(-c3cc(F)cc4c3OCC[C@]4(O)CCCNC(=O)c3ccc(F)cc3)ccn2n1 | -11.2 | -0.32 | 479.49 | 35 | 114.77 | 3.14 | 3.44 | 3 | 6 | 6 | 5 | 4 | 0.24 | 0.365 | 0 | 2 | 2 | 1 | 1 | 0 | 2 | 0.874 | 6 |
41_9GIO_II2609030927446755239110a | structures/41_9GIO_II2609030927446755239110a_complex.pdb | Nc1nc2cc(-c3cc(F)cc4c3OCC[C@]4(O)C3CCN(c4ccn5ccnc5c4)CC3)ccn2n1 | -11.2 | -0.3027 | 499.55 | 37 | 106.21 | -5.42 | 3.65 | 2 | 7 | 3 | 7 | 5 | 0.296 | 0.39 | 0 | 1 | 2 | 1 | 1 | 0 | 1 | 0.947 | 4 |
41_9GIO_II2608301057166807172679a | structures/41_9GIO_II2608301057166807172679a_complex.pdb | Cc1ccc(-c2cccc(CC(O)C[NH+]3CC(O)(c4ccc5cnn(C)c5c4)C3)c2)c(C)c1 | -11.1 | -0.3364 | 442.58 | 33 | 62.72 | -48.91 | 2.55 | 3 | 3 | 6 | 5 | 4 | 0.321 | 0.43 | 1 | 0 | 2 | 2 | 1 | 0 | 1 | 0.999 | 6 |
41_9GIO_II2608301057166807190778a | structures/41_9GIO_II2608301057166807190778a_complex.pdb | Cn1ncc2ccc(C3(O)CN(C(=O)N4CCCC(c5nc6ccccc6o5)C4)C3)cc21 | -11.1 | -0.3469 | 431.5 | 32 | 87.63 | -24 | 3.22 | 1 | 5 | 2 | 6 | 4 | 0.375 | 0.527 | 0 | 0 | 2 | 2 | 1 | 0 | 2 | 0.998 | 7 |
41_9GIO_II2609030927446755201254a | structures/41_9GIO_II2609030927446755201254a_complex.pdb | Cc1cc(N2CC([C@@]3(O)CCOc4c(-c5ccn6nc(N)nc6c5)cc(F)cc43)C2)n2nc(C)cc2n1 | -11.1 | -0.3 | 500.54 | 37 | 119.1 | 7.47 | 2.88 | 2 | 8 | 3 | 7 | 5 | 0.308 | 0.388 | 0 | 1 | 2 | 1 | 1 | 0 | 1 | 0.919 | 4 |
41_9GIO_II2609030927446755215688a | structures/41_9GIO_II2609030927446755215688a_complex.pdb | CCCC1C[NH+](Cc2cncn2C)CC1[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21 | -11.1 | -0.3 | 506.61 | 37 | 107.93 | -3.7 | 1.95 | 3 | 6 | 6 | 6 | 4 | 0.444 | 0.369 | 1 | 1 | 2 | 1 | 1 | 0 | 2 | 0.84 | 3 |
41_9GIO_II2609030927446755235081a | structures/41_9GIO_II2609030927446755235081a_complex.pdb | Cc1ccc2[nH]c(=O)ccc2c1CC[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21 | -11.1 | -0.3083 | 485.52 | 36 | 118.53 | 6.9 | 3.87 | 3 | 6 | 4 | 6 | 5 | 0.222 | 0.356 | 0 | 1 | 2 | 1 | 1 | 0 | 3 | 0.929 | 3 |
41_9GIO_II260903093942179623256a | structures/41_9GIO_II260903093942179623256a_complex.pdb | Cn1ncc2ccc(C3(O)CN(C(=O)c4cc(-c5ccc(I)cc5I)nc(N)n4)C3)cc21 | -11.1 | -0.3469 | 652.23 | 32 | 110.16 | -1.47 | 3.17 | 2 | 6 | 3 | 5 | 4 | 0.182 | 0.33 | 0 | 2 | 3 | 2 | 1 | 1 | 2 | 0.873 | 8 |
41_9GIO_II260903094122044109191a | structures/41_9GIO_II260903094122044109191a_complex.pdb | Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5CCCc4cnoc4)C3)cc21 | -11.1 | -0.3469 | 427.51 | 32 | 81.9 | -29.73 | 4.31 | 1 | 5 | 6 | 6 | 5 | 0.32 | 0.437 | 0 | 0 | 2 | 2 | 1 | 0 | 2 | 1 | 6 |
41_9GIO_II2608301057166807604331a | structures/41_9GIO_II2608301057166807604331a_complex.pdb | Cn1ncc2ccc(C3(O)CN(c4cccc(-c5ccc(-c6ccccc6)o5)c4)C3)cc21 | -11 | -0.3438 | 421.5 | 32 | 54.43 | -57.2 | 5.21 | 1 | 4 | 4 | 6 | 5 | 0.148 | 0.433 | 0 | 0 | 1 | 1 | 1 | 0 | 2 | 0.254 | 7 |
41_9GIO_II2608301057166807665014a | structures/41_9GIO_II2608301057166807665014a_complex.pdb | Cn1ncc2ccc(C3(O)CN(C(=O)NCc4cccc(-c5cccnc5)c4)C3)cc21 | -11 | -0.3548 | 413.48 | 31 | 83.28 | -28.35 | 3.05 | 2 | 4 | 4 | 5 | 4 | 0.208 | 0.539 | 0 | 0 | 2 | 2 | 1 | 0 | 2 | 0.47 | 7 |
41_9GIO_II260903093942179600753a | structures/41_9GIO_II260903093942179600753a_complex.pdb | Cn1ncc2ccc(C3(O)CN(C(=O)c4cc(-c5ccc(Cl)cc5I)nc(N)n4)C3)cc21 | -11 | -0.3438 | 560.78 | 32 | 110.16 | -1.47 | 3.21 | 2 | 6 | 3 | 5 | 4 | 0.182 | 0.373 | 0 | 2 | 4 | 2 | 1 | 1 | 1 | 0.627 | 7 |
41_9GIO_II2608301057166807158127a | structures/41_9GIO_II2608301057166807158127a_complex.pdb | CC(c1cn(C(CO)Cc2ccccc2)nn1)[NH+]1CC(O)(c2ccc3cnn(C)c3c2)C1 | -10.9 | -0.3406 | 433.54 | 32 | 93.43 | -18.2 | 0.79 | 3 | 5 | 7 | 5 | 4 | 0.375 | 0.401 | 1 | 0 | 3 | 2 | 1 | 0 | 3 | 0.873 | 6 |
41_9GIO_II2608301057166807170659a | structures/41_9GIO_II2608301057166807170659a_complex.pdb | Cn1ncc2ccc(C3(O)CN(C(=O)C[NH+]4CCC(c5n[nH]c(C6CC6)n5)CC4)C3)cc21 | -10.9 | -0.3406 | 436.54 | 32 | 104.37 | -7.26 | 0.06 | 3 | 5 | 5 | 6 | 3 | 0.565 | 0.525 | 1 | 0 | 2 | 2 | 1 | 0 | 2 | 0.81 | 6 |
41_9GIO_II2608301057166807300658a | structures/41_9GIO_II2608301057166807300658a_complex.pdb | Cc1noc(CCc2cccc3ccccc23)c1N1CC(O)(c2ccc3cnn(C)c3c2)C1 | -10.9 | -0.3303 | 438.53 | 33 | 67.32 | -44.31 | 4.52 | 1 | 5 | 5 | 6 | 5 | 0.259 | 0.437 | 0 | 0 | 2 | 2 | 1 | 0 | 2 | 0.92 | 6 |
41_9GIO_II2608301057166807576184a | structures/41_9GIO_II2608301057166807576184a_complex.pdb | Cn1ncc2ccc(C3(O)C[NH+](Cc4cn5cc(C[NH+]6CCCCC6)ccc5n4)C3)cc21 | -10.9 | -0.3406 | 432.57 | 32 | 64.23 | -47.4 | 0.08 | 3 | 3 | 5 | 6 | 4 | 0.44 | 0.419 | 2 | 0 | 3 | 2 | 1 | 0 | 2 | 0.978 | 6 |
41_9GIO_II2609030927446755208262a | structures/41_9GIO_II2609030927446755208262a_complex.pdb | Nc1nc2cc(-c3cc(F)cc4c3OCC[C@]4(O)c3cn(CCc4cccc(F)c4)nn3)ccn2n1 | -10.9 | -0.3028 | 489.49 | 36 | 116.38 | 4.75 | 3.11 | 2 | 7 | 5 | 6 | 5 | 0.2 | 0.39 | 0 | 2 | 2 | 1 | 1 | 0 | 1 | 0.952 | 6 |
41_9GIO_II260903094005033413464a | structures/41_9GIO_II260903094005033413464a_complex.pdb | O[C@H](CNc1ncnc2c1ccn2Cc1cc(F)ccc1Cl)c1c(F)cccc1F | -10.9 | -0.3633 | 432.83 | 30 | 62.97 | -48.66 | 4.7 | 2 | 4 | 6 | 4 | 4 | 0.143 | 0.464 | 0 | 4 | 3 | 3 | 1 | 0 | 1 | 0.973 | 5 |
41_9GIO_II260903094043940629917a | structures/41_9GIO_II260903094043940629917a_complex.pdb | O[C@H](CNc1ncc([NH+]2CCC3CCCCC32)c2[nH]ccc12)c1c(F)cccc1F | -10.9 | -0.3633 | 413.49 | 30 | 65.38 | -46.25 | 3.47 | 4 | 3 | 5 | 5 | 3 | 0.435 | 0.518 | 1 | 2 | 3 | 3 | 1 | 0 | 0 | 0 | 7 |
41_9GIO_II260903094043940633119a | structures/41_9GIO_II260903094043940633119a_complex.pdb | O[C@H](CNc1ncc(-c2nc(Cl)ccc2F)c2[nH]ccc12)c1c(F)cccc1F | -10.9 | -0.3759 | 418.81 | 29 | 73.83 | -37.8 | 4.84 | 3 | 4 | 5 | 4 | 4 | 0.1 | 0.405 | 0 | 4 | 2 | 2 | 1 | 0 | 0 | 0 | 7 |
41_9GIO_II260903094122044104171a | structures/41_9GIO_II260903094122044104171a_complex.pdb | Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5CC=C4CCCC4)C3)cc21 | -10.9 | -0.3516 | 412.54 | 31 | 55.87 | -55.76 | 5.19 | 1 | 3 | 4 | 6 | 4 | 0.385 | 0.47 | 0 | 0 | 2 | 2 | 1 | 0 | 2 | 0.923 | 8 |
41_9GIO_II260903094122044123327a | structures/41_9GIO_II260903094122044123327a_complex.pdb | Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5-c4cc(C5CCC5)on4)C3)cc21 | -10.9 | -0.3303 | 439.52 | 33 | 81.9 | -29.73 | 4.93 | 1 | 5 | 4 | 7 | 5 | 0.346 | 0.429 | 0 | 0 | 2 | 2 | 1 | 0 | 4 | 0.796 | 7 |
41_9GIO_II2608301057166807283253a | structures/41_9GIO_II2608301057166807283253a_complex.pdb | Cn1ncc2ccc(C3(O)CN(c4cc(-c5ccccc5)nc(-c5ccc(Br)cc5)n4)C3)cc21 | -10.8 | -0.3176 | 512.41 | 34 | 67.07 | -44.56 | 5.17 | 1 | 5 | 4 | 6 | 5 | 0.148 | 0.36 | 0 | 1 | 3 | 2 | 1 | 0 | 4 | 1 | 6 |
41_9GIO_II2608301057166807475606a | structures/41_9GIO_II2608301057166807475606a_complex.pdb | Cc1ccc(-c2cc(-c3ccccc3)cc(N3CC(O)(c4ccc5cnn(C)c5c4)C3)n2)cc1 | -10.8 | -0.3176 | 446.55 | 34 | 54.18 | -57.45 | 5.32 | 1 | 4 | 4 | 6 | 5 | 0.172 | 0.406 | 0 | 0 | 3 | 2 | 1 | 0 | 4 | 0.958 | 6 |
41_9GIO_II2608301057166807573941a | structures/41_9GIO_II2608301057166807573941a_complex.pdb | Cn1ncc2ccc(C3(O)CN(c4ccc(CCC[NH3+])c(-c5ccc(F)cc5)c4)C3)cc21 | -10.8 | -0.3375 | 431.54 | 32 | 68.93 | -42.7 | 3.26 | 2 | 3 | 6 | 5 | 4 | 0.269 | 0.492 | 1 | 1 | 2 | 2 | 1 | 0 | 3 | 0.992 | 6 |
41_9GIO_II2608301057166807589436a | structures/41_9GIO_II2608301057166807589436a_complex.pdb | Cc1cc(N2CC(O)(c3ccc4cnn(C)c4c3)C2)ccc1-c1ccnc2ccccc12 | -10.8 | -0.3375 | 420.52 | 32 | 54.18 | -57.45 | 4.8 | 1 | 4 | 3 | 6 | 5 | 0.185 | 0.455 | 0 | 0 | 2 | 2 | 1 | 0 | 1 | 0.644 | 8 |
41_9GIO_II2609030927446755181803a | structures/41_9GIO_II2609030927446755181803a_complex.pdb | CC(O)c1cc2c(c([C@@]3(O)CCOc4c(-c5ccn6nc(N)nc6c5)cc(F)cc43)c1)OCC2(C)C | -10.8 | -0.3 | 490.54 | 36 | 115.13 | 3.5 | 3.86 | 3 | 7 | 3 | 6 | 4 | 0.333 | 0.399 | 0 | 1 | 2 | 1 | 1 | 0 | 1 | 0.922 | 4 |
41_9GIO_II2609030927446755196681a | structures/41_9GIO_II2609030927446755196681a_complex.pdb | Nc1nc2cc(-c3cc(F)cc4c3OCC[C@]4(O)C(=O)CC3CCCc4cccnc43)ccn2n1 | -10.8 | -0.3086 | 473.51 | 35 | 115.63 | 4 | 3.56 | 2 | 7 | 4 | 6 | 4 | 0.308 | 0.466 | 0 | 1 | 2 | 1 | 1 | 0 | 1 | 0.916 | 4 |
41_9GIO_II2609030927446755222216a | structures/41_9GIO_II2609030927446755222216a_complex.pdb | Cc1cc(C)c2[nH]c(=O)cc(C[C@@]3(O)CCOc4c(-c5ccn6nc(N)nc6c5)cc(F)cc43)c2c1 | -10.8 | -0.3 | 485.52 | 36 | 118.53 | 6.9 | 3.79 | 3 | 6 | 3 | 6 | 5 | 0.222 | 0.358 | 0 | 1 | 2 | 1 | 1 | 0 | 1 | 0.721 | 5 |
41_9GIO_II260903094122044115277a | structures/41_9GIO_II260903094122044115277a_complex.pdb | Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5C4C5CCC(C5)C4(C)C)C3)cc21 | -10.8 | -0.3273 | 440.59 | 33 | 55.87 | -55.76 | 5.69 | 1 | 3 | 3 | 7 | 4 | 0.5 | 0.446 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 0.905 | 8 |
41_9GIO_II260830105510330176302a | structures/41_9GIO_II260830105510330176302a_complex.pdb | Cn1ncc2ccc(C3(O)CN(c4cccc(C5CCc6ccc(N)cc6C5)n4)C3)cc21 | -10.7 | -0.3344 | 425.54 | 32 | 80.2 | -31.43 | 3.53 | 2 | 5 | 3 | 6 | 4 | 0.308 | 0.491 | 0 | 0 | 2 | 2 | 1 | 0 | 2 | 0.37 | 5 |
41_9GIO_II2608301057166807245855a | structures/41_9GIO_II2608301057166807245855a_complex.pdb | Cn1ncc2ccc(C3(O)CN(C(=O)c4cccc(-c5cc(F)ccc5F)n4)C3)cc21 | -10.7 | -0.3452 | 420.42 | 31 | 71.25 | -40.38 | 3.26 | 1 | 4 | 3 | 5 | 4 | 0.174 | 0.552 | 0 | 2 | 2 | 2 | 1 | 0 | 1 | 0.981 | 8 |
41_9GIO_II2608301057166807260990a | structures/41_9GIO_II2608301057166807260990a_complex.pdb | Cn1ncc2ccc(C3(O)CN(c4nccn5c(Cc6ccc(F)cc6)nnc45)C3)cc21 | -10.7 | -0.3344 | 429.46 | 32 | 84.37 | -27.26 | 2.45 | 1 | 6 | 4 | 6 | 5 | 0.217 | 0.473 | 0 | 1 | 2 | 1 | 1 | 0 | 2 | 0.999 | 7 |
41_9GIO_II2608301057166807270520a | structures/41_9GIO_II2608301057166807270520a_complex.pdb | Cn1ncc2ccc(C3(O)CN(c4cc(-c5nccs5)cc(-c5ccc(F)cc5Cl)c4)C3)cc21 | -10.7 | -0.3147 | 490.99 | 34 | 54.18 | -57.45 | 5.86 | 1 | 5 | 4 | 6 | 5 | 0.154 | 0.342 | 0 | 2 | 2 | 2 | 1 | 0 | 2 | 0.954 | 6 |
41_9GIO_II2608301057166807281302a | structures/41_9GIO_II2608301057166807281302a_complex.pdb | Cn1ncc2ccc(C3(O)CN(c4ccc(C(F)(F)F)cc4OCCc4ccccc4)C3)cc21 | -10.7 | -0.3147 | 467.49 | 34 | 50.52 | -61.11 | 4.92 | 1 | 4 | 6 | 5 | 4 | 0.269 | 0.437 | 0 | 3 | 2 | 2 | 1 | 0 | 3 | 0.934 | 6 |
41_9GIO_II2608301057166807316563a | structures/41_9GIO_II2608301057166807316563a_complex.pdb | Cn1ncc2ccc(C3(O)CN(C(=O)C4CC5CC[NH+](CCc6ccccc6)CC5O4)C3)cc21 | -10.7 | -0.3147 | 461.59 | 34 | 72.03 | -39.6 | 0.91 | 2 | 4 | 5 | 6 | 3 | 0.481 | 0.593 | 1 | 0 | 2 | 2 | 1 | 0 | 0 | 0 | 6 |
41_9GIO_II260830105716680733309a | structures/41_9GIO_II260830105716680733309a_complex.pdb | Cn1ncc2ccc(C3(O)CN(c4ccccc4CN4C(=O)C(=O)c5cc(F)ccc54)C3)cc21 | -10.7 | -0.3147 | 456.48 | 34 | 78.67 | -32.96 | 3.15 | 1 | 5 | 4 | 6 | 4 | 0.192 | 0.478 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 0.49 | 4 |
41_9GIO_II2608301057166807554367a | structures/41_9GIO_II2608301057166807554367a_complex.pdb | Cn1ncc2ccc(C3(O)CN(c4nc5ccc(Cl)cc5nc4OCc4ccccc4)C3)cc21 | -10.7 | -0.3147 | 471.95 | 34 | 76.3 | -35.33 | 4.46 | 1 | 6 | 5 | 6 | 5 | 0.192 | 0.408 | 0 | 1 | 2 | 2 | 1 | 0 | 2 | 0.285 | 5 |
41_9GIO_II2608301057166807629057a | structures/41_9GIO_II2608301057166807629057a_complex.pdb | Cn1ncc2ccc(C3(O)C[NH+](CCC=C(c4ccccc4F)c4ccccc4Br)C3)cc21 | -10.7 | -0.3242 | 507.43 | 33 | 42.49 | -69.14 | 4.08 | 2 | 2 | 6 | 5 | 4 | 0.222 | 0.413 | 1 | 2 | 2 | 2 | 1 | 0 | 3 | 0.999 | 6 |
41_9GIO_II260830105716680792286a | structures/41_9GIO_II260830105716680792286a_complex.pdb | Cn1ncc2ccc(C3(O)CN(c4nc(-c5ccc(Br)cc5)nn4-c4ccccc4)C3)cc21 | -10.7 | -0.3242 | 501.39 | 33 | 72 | -39.63 | 4.29 | 1 | 5 | 4 | 6 | 5 | 0.16 | 0.398 | 0 | 1 | 2 | 2 | 1 | 0 | 0 | 0 | 7 |
41_9GIO_II2609030927446755206433a | structures/41_9GIO_II2609030927446755206433a_complex.pdb | Cc1ccc(CNC(=O)CC[C@@]2(O)CCOc3c(-c4ccn5nc(N)nc5c4)cc(F)cc32)cc1 | -10.7 | -0.3057 | 475.52 | 35 | 114.77 | 3.14 | 3.49 | 3 | 6 | 6 | 5 | 4 | 0.269 | 0.393 | 0 | 1 | 2 | 1 | 1 | 0 | 1 | 0.391 | 6 |
41_9GIO_II2609030927446755208013a | structures/41_9GIO_II2609030927446755208013a_complex.pdb | COc1cccc2c1CCC([NH2+]C[C@@]1(O)CCOc3c(-c4ccn5nc(N)nc5c4)cc(F)cc31)C2 | -10.7 | -0.2972 | 490.56 | 36 | 111.51 | -0.12 | 2.22 | 3 | 6 | 5 | 6 | 4 | 0.333 | 0.396 | 1 | 1 | 2 | 1 | 1 | 0 | 1 | 0.971 | 3 |
41_9GIO_II2609030927446755222359a | structures/41_9GIO_II2609030927446755222359a_complex.pdb | CCCn1nc(C2CC2)nc1C(C)[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21 | -10.7 | -0.3057 | 477.54 | 35 | 116.38 | 4.75 | 3.77 | 2 | 7 | 6 | 6 | 4 | 0.44 | 0.434 | 0 | 1 | 2 | 1 | 1 | 0 | 1 | 0.738 | 6 |
41_9GIO_II2609030927446755227346a | structures/41_9GIO_II2609030927446755227346a_complex.pdb | Nc1nc2cc(-c3cc(F)cc4c3OCC[C@]4(O)Cn3cc(F)c(-c4ccccc4)cc3=O)ccn2n1 | -10.7 | -0.2892 | 501.49 | 37 | 107.67 | -3.96 | 3.76 | 2 | 6 | 4 | 6 | 5 | 0.148 | 0.388 | 0 | 2 | 2 | 1 | 1 | 0 | 1 | 0.971 | 3 |
41_9GIO_II2609030927446755229067a | structures/41_9GIO_II2609030927446755229067a_complex.pdb | Cc1cc(N2CCC(C[C@@]3(O)CCOc4c(-c5ccn6nc(N)nc6c5)cc(F)cc43)C2)ncn1 | -10.7 | -0.3057 | 475.53 | 35 | 114.69 | 3.06 | 3.1 | 2 | 8 | 4 | 6 | 4 | 0.36 | 0.463 | 0 | 1 | 2 | 1 | 1 | 0 | 1 | 0.951 | 5 |
41_9GIO_II260903094122044108816a | structures/41_9GIO_II260903094122044108816a_complex.pdb | Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5Cc4noc(C5CC5)n4)C3)cc21 | -10.7 | -0.3242 | 440.51 | 33 | 94.79 | -16.84 | 4 | 1 | 6 | 5 | 7 | 5 | 0.36 | 0.444 | 0 | 0 | 3 | 2 | 1 | 0 | 2 | 0.992 | 6 |
41_9GIO_II260903094122044122144a | structures/41_9GIO_II260903094122044122144a_complex.pdb | Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5CC#CCn4cccn4)C3)cc21 | -10.7 | -0.3242 | 436.52 | 33 | 73.69 | -37.94 | 3.59 | 1 | 4 | 4 | 6 | 5 | 0.269 | 0.437 | 0 | 0 | 2 | 2 | 1 | 0 | 2 | 0.999 | 6 |
41_9GIO_II260830105510330134852a | structures/41_9GIO_II260830105510330134852a_complex.pdb | C=CCc1ccc(Oc2cccc(N3CC(O)(c4ccc5cnn(C)c5c4)C3)n2)c([O-])c1 | -10.6 | -0.3312 | 427.48 | 32 | 86.47 | -25.16 | 3.27 | 1 | 6 | 6 | 5 | 4 | 0.2 | 0.475 | -1 | 0 | 3 | 2 | 1 | 0 | 2 | 0.994 | 6 |
41_9GIO_II2608301057166807171603a | structures/41_9GIO_II2608301057166807171603a_complex.pdb | CCC12CC3CC(c4ccc([O-])cc41)C(C2)[NH+]3CC[NH+]1CC(O)(c2ccc3cnn(C)c3c2)C1 | -10.6 | -0.3118 | 459.61 | 34 | 69.99 | -41.64 | -0 | 3 | 3 | 5 | 7 | 3 | 0.536 | 0.503 | 1 | 0 | 2 | 2 | 1 | 0 | 1 | 0.028 | 5 |
41_9GIO_II2608301057166807536677a | structures/41_9GIO_II2608301057166807536677a_complex.pdb | Cn1ncc2ccc(C3(O)CN(c4cccc(C[NH+](C)CCc5ccccc5)c4[O-])C3)cc21 | -10.6 | -0.3212 | 442.56 | 33 | 68.79 | -42.84 | 1.61 | 2 | 4 | 7 | 5 | 4 | 0.296 | 0.456 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0.906 | 8 |
41_9GIO_II2608301057166807554367b | structures/41_9GIO_II2608301057166807554367b_complex.pdb | Cn1ncc2ccc(C3(O)CN(c4nc5ccc(Cl)cc5nc4OCc4ccccc4)C3)cc21 | -10.6 | -0.3118 | 471.95 | 34 | 76.3 | -35.33 | 4.46 | 1 | 6 | 5 | 6 | 5 | 0.192 | 0.408 | 0 | 1 | 2 | 2 | 1 | 0 | 1 | 0.393 | 5 |
41_9GIO_II2608301057166807607086a | structures/41_9GIO_II2608301057166807607086a_complex.pdb | Cn1ncc2ccc(C3(O)CN(c4nc5[nH]cnc5c5nc(-c6ccc(Br)cc6)nn45)C3)cc21 | -10.6 | -0.3118 | 516.36 | 34 | 113.05 | 1.42 | 3.02 | 2 | 7 | 3 | 7 | 6 | 0.174 | 0.372 | 0 | 1 | 3 | 2 | 1 | 0 | 2 | 0.366 | 7 |
41_9GIO_II2608301057166807725815a | structures/41_9GIO_II2608301057166807725815a_complex.pdb | Cn1ncc2ccc(C3(O)CN(c4ccc(OC(F)(F)F)c(-c5ccccc5)c4)C3)cc21 | -10.6 | -0.3312 | 439.44 | 32 | 50.52 | -61.11 | 4.85 | 1 | 4 | 4 | 5 | 4 | 0.208 | 0.494 | 0 | 3 | 2 | 2 | 1 | 0 | 2 | 0.989 | 7 |
41_9GIO_II2608301057166807754805b | structures/41_9GIO_II2608301057166807754805b_complex.pdb | Cn1ncc2ccc(C3(O)CN(C(=O)Nc4ccc(N5CCCCC5)cc4)C3)cc21 | -10.6 | -0.3533 | 405.5 | 30 | 73.63 | -38 | 3.3 | 2 | 4 | 3 | 5 | 3 | 0.391 | 0.701 | 0 | 0 | 2 | 2 | 1 | 0 | 2 | 0.369 | 7 |
41_9GIO_II2609030927446755205237a | structures/41_9GIO_II2609030927446755205237a_complex.pdb | CCCNC(=O)C(Cc1ccccc1)[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21 | -10.6 | -0.2944 | 489.55 | 36 | 114.77 | 3.14 | 3.47 | 3 | 6 | 7 | 5 | 4 | 0.296 | 0.366 | 0 | 1 | 2 | 1 | 1 | 0 | 3 | 0.999 | 6 |
41_9GIO_II2609030927446755205673a | structures/41_9GIO_II2609030927446755205673a_complex.pdb | CC1CCCC(NC(=O)CC[C@@]2(O)CCOc3c(-c4ccn5nc(N)nc5c4)cc(F)cc32)C1 | -10.6 | -0.3118 | 467.55 | 34 | 114.77 | 3.14 | 3.56 | 3 | 6 | 5 | 5 | 3 | 0.48 | 0.529 | 0 | 1 | 2 | 1 | 1 | 0 | 1 | 0.864 | 5 |
41_9GIO_II260903094043940615709a | structures/41_9GIO_II260903094043940615709a_complex.pdb | CCC1=CCC(c2cnc(NC[C@@H](O)c3c(F)cccc3F)c3cc[nH]c23)CC1 | -10.6 | -0.3655 | 397.47 | 29 | 60.94 | -50.69 | 5.59 | 3 | 3 | 6 | 4 | 3 | 0.348 | 0.475 | 0 | 2 | 2 | 2 | 1 | 0 | 0 | 0 | 7 |
41_9GIO_II260903094122044102150a | structures/41_9GIO_II260903094122044102150a_complex.pdb | Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5Cc4ccc(N)cc4[O-])C3)cc21 | -10.6 | -0.3212 | 438.51 | 33 | 104.95 | -6.68 | 3.39 | 2 | 5 | 4 | 6 | 5 | 0.231 | 0.419 | -1 | 0 | 2 | 1 | 1 | 0 | 2 | 1 | 5 |
41_9GIO_II260903094122044107090a | structures/41_9GIO_II260903094122044107090a_complex.pdb | Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5-c4ccc(CO)cc4)C3)cc21 | -10.6 | -0.3312 | 424.5 | 32 | 76.1 | -35.53 | 4.17 | 2 | 4 | 4 | 6 | 5 | 0.231 | 0.454 | 0 | 0 | 2 | 2 | 1 | 0 | 4 | 0.727 | 7 |
41_9GIO_II260903094122044111764a | structures/41_9GIO_II260903094122044111764a_complex.pdb | Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5-c4ccc5[nH]ncc5c4)C3)cc21 | -10.6 | -0.3212 | 434.5 | 33 | 84.55 | -27.08 | 4.55 | 2 | 4 | 3 | 7 | 6 | 0.192 | 0.428 | 0 | 0 | 2 | 2 | 1 | 0 | 4 | 0.741 | 6 |
41_9GIO_II260903094122044120590a | structures/41_9GIO_II260903094122044120590a_complex.pdb | Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5C4CCn5nccc5C4)C3)cc21 | -10.6 | -0.3212 | 438.54 | 33 | 73.69 | -37.94 | 4.07 | 1 | 4 | 3 | 7 | 5 | 0.346 | 0.461 | 0 | 0 | 2 | 2 | 1 | 0 | 2 | 0.86 | 7 |
41_9GIO_II2608301057166807279548a | structures/41_9GIO_II2608301057166807279548a_complex.pdb | Cn1ncc2ccc(C3(O)CN(c4cccc5c4ncn5-c4ccc(C(C)(C)C)cc4)C3)cc21 | -10.5 | -0.3088 | 451.57 | 34 | 59.11 | -52.52 | 4.92 | 1 | 4 | 3 | 6 | 5 | 0.286 | 0.423 | 0 | 0 | 3 | 2 | 1 | 0 | 2 | 0.312 | 6 |
41_9GIO_II2608301057166807436862a | structures/41_9GIO_II2608301057166807436862a_complex.pdb | Cn1ncc2ccc(C3(O)CN(C(=O)CCN4CCC(=O)c5ccccc54)C3)cc21 | -10.5 | -0.35 | 404.47 | 30 | 78.67 | -32.96 | 2.09 | 1 | 5 | 4 | 5 | 3 | 0.348 | 0.72 | 0 | 0 | 2 | 2 | 1 | 0 | 1 | 0.246 | 5 |
41_9GIO_II260830105716680763939a | structures/41_9GIO_II260830105716680763939a_complex.pdb | Cn1ncc2ccc(C3(O)CN(c4ccccc4N=Cc4ccc5ccccc5c4)C3)cc21 | -10.5 | -0.3182 | 432.53 | 33 | 53.65 | -57.98 | 5.18 | 1 | 4 | 4 | 6 | 5 | 0.143 | 0.398 | 0 | 0 | 2 | 2 | 1 | 0 | 1 | 0.294 | 7 |
41_9GIO_II2608301057166807739876a | structures/41_9GIO_II2608301057166807739876a_complex.pdb | Cn1ncc2ccc(C3(O)CN(C(=O)CCCc4nnc(-c5ccccc5)o4)C3)cc21 | -10.5 | -0.3387 | 417.47 | 31 | 97.28 | -14.35 | 2.68 | 1 | 6 | 6 | 5 | 4 | 0.304 | 0.518 | 0 | 0 | 2 | 2 | 1 | 0 | 1 | 0.468 | 5 |
41_9GIO_II2609030927446755179424a | structures/41_9GIO_II2609030927446755179424a_complex.pdb | CC(C[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21)C(=O)N1CC[NH+](C)CC1 | -10.5 | -0.3088 | 469.54 | 34 | 110.42 | -1.21 | 0.47 | 3 | 6 | 4 | 5 | 3 | 0.458 | 0.513 | 1 | 1 | 2 | 1 | 1 | 0 | 1 | 0.974 | 4 |
41_9GIO_II2609030927446755184314a | structures/41_9GIO_II2609030927446755184314a_complex.pdb | C[NH+]1CCc2ccccc2C1C(=O)[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21 | -10.5 | -0.3 | 474.52 | 35 | 107.18 | -4.45 | 1.47 | 3 | 6 | 3 | 6 | 4 | 0.269 | 0.415 | 1 | 1 | 2 | 1 | 1 | 0 | 1 | 0.826 | 6 |
41_9GIO_II2609030927446755193754a | structures/41_9GIO_II2609030927446755193754a_complex.pdb | CC12c3ccccc3CC1C2C(=O)[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21 | -10.5 | -0.3 | 470.5 | 35 | 102.74 | -8.89 | 3.42 | 2 | 6 | 3 | 7 | 4 | 0.296 | 0.476 | 0 | 1 | 3 | 1 | 1 | 0 | 1 | 0.987 | 4 |
41_9GIO_II2609030927446755205310b | structures/41_9GIO_II2609030927446755205310b_complex.pdb | Cc1cccc(N2CCCC([C@@]3(O)CCOc4c(-c5ccn6nc(N)nc6c5)cc(F)cc43)C2)n1 | -10.5 | -0.3 | 474.54 | 35 | 101.8 | -9.83 | 3.71 | 2 | 7 | 3 | 6 | 4 | 0.346 | 0.467 | 0 | 1 | 2 | 1 | 1 | 0 | 1 | 0.874 | 7 |
41_9GIO_II2609030927446755223695a | structures/41_9GIO_II2609030927446755223695a_complex.pdb | Nc1nc2cc(-c3cc(F)cc4c3OCC[C@]4(O)C(=O)C[NH+]3CCC([NH+]4CCCC4)CC3)ccn2n1 | -10.5 | -0.2917 | 496.59 | 36 | 111.62 | -0.01 | -0.62 | 4 | 6 | 5 | 6 | 3 | 0.5 | 0.375 | 2 | 1 | 2 | 1 | 1 | 0 | 2 | 0.782 | 4 |
41_9GIO_II260903094043940602233a | structures/41_9GIO_II260903094043940602233a_complex.pdb | Cc1n[nH]cc1C(C)c1cnc(NC[C@@H](O)c2c(F)cccc2F)c2cc[nH]c12 | -10.5 | -0.3621 | 397.43 | 29 | 89.62 | -22.01 | 4.17 | 4 | 4 | 6 | 4 | 4 | 0.238 | 0.393 | 0 | 2 | 2 | 2 | 1 | 0 | 1 | 0.56 | 7 |
41_9GIO_II260903094122044102547a | structures/41_9GIO_II260903094122044102547a_complex.pdb | Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5CC4CC[NH+](C)CC4)C3)cc21 | -10.5 | -0.3281 | 430.58 | 32 | 60.31 | -51.32 | 2.61 | 2 | 3 | 4 | 6 | 4 | 0.462 | 0.523 | 1 | 0 | 2 | 2 | 1 | 0 | 2 | 0.972 | 6 |
41_9GIO_II260903094122044105207a | structures/41_9GIO_II260903094122044105207a_complex.pdb | Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5C4CC5(CC[NH2+]C5)C4)C3)cc21 | -10.5 | -0.3281 | 428.56 | 32 | 72.48 | -39.15 | 2.98 | 2 | 3 | 3 | 7 | 4 | 0.462 | 0.527 | 1 | 0 | 2 | 2 | 1 | 0 | 2 | 0.999 | 7 |
41_9GIO_II260903094122044117136a | structures/41_9GIO_II260903094122044117136a_complex.pdb | Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5CC(O)CC4CCC4)C3)cc21 | -10.5 | -0.3281 | 430.55 | 32 | 76.1 | -35.53 | 4.24 | 2 | 4 | 6 | 6 | 4 | 0.462 | 0.48 | 0 | 0 | 2 | 2 | 1 | 0 | 1 | 0.75 | 7 |
41_9GIO_II260903094122044124087a | structures/41_9GIO_II260903094122044124087a_complex.pdb | Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5C4CCC(CC(=O)[O-])C4)C3)cc21 | -10.5 | -0.3182 | 443.53 | 33 | 96 | -15.63 | 3.17 | 1 | 5 | 5 | 6 | 4 | 0.423 | 0.511 | -1 | 0 | 1 | 1 | 1 | 0 | 1 | 0.966 | 6 |
41_9GIO_II260903094122044124380a | structures/41_9GIO_II260903094122044124380a_complex.pdb | Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5C4CC[NH+]5CCCC4C5)C3)cc21 | -10.5 | -0.3182 | 442.59 | 33 | 60.31 | -51.32 | 2.93 | 2 | 3 | 3 | 7 | 4 | 0.481 | 0.513 | 1 | 0 | 2 | 2 | 1 | 0 | 2 | 0.752 | 8 |
41_9GIO_II260830105510330164068a | structures/41_9GIO_II260830105510330164068a_complex.pdb | Cn1ncc2ccc(C3(O)CN(c4cccc(-c5cc6cc(Br)ccc6n5C)n4)C3)cc21 | -10.4 | -0.325 | 488.39 | 32 | 59.11 | -52.52 | 4.6 | 1 | 4 | 3 | 6 | 5 | 0.2 | 0.404 | 0 | 1 | 2 | 2 | 1 | 0 | 1 | 0.286 | 7 |
41_9GIO_II2608301057166807105901a | structures/41_9GIO_II2608301057166807105901a_complex.pdb | Cn1ncc2ccc(C3(O)C[NH+](C(Cc4cccc(-c5ccccc5)c4)C(=O)[O-])C3)cc21 | -10.4 | -0.325 | 427.5 | 32 | 82.62 | -29.01 | 0.69 | 2 | 4 | 6 | 5 | 4 | 0.231 | 0.474 | 0 | 0 | 2 | 2 | 1 | 0 | 1 | 0.511 | 6 |
41_9GIO_II2608301057166807187872a | structures/41_9GIO_II2608301057166807187872a_complex.pdb | Cn1ncc2ccc(C3(O)CN(c4nc5ccc(Br)cc5c(-c5ccccc5)c4C[NH3+])C3)cc21 | -10.4 | -0.3059 | 515.44 | 34 | 81.82 | -29.81 | 4 | 2 | 4 | 4 | 6 | 5 | 0.185 | 0.379 | 1 | 1 | 3 | 3 | 1 | 0 | 3 | 0.984 | 7 |
41_9GIO_II2608301057166807335621a | structures/41_9GIO_II2608301057166807335621a_complex.pdb | Cc1cc(N)nc2cc(-c3ccc(F)c(N4CC(O)(c5ccc6cnn(C)c6c5)C4)c3)ccc12 | -10.4 | -0.3059 | 453.52 | 34 | 80.2 | -31.43 | 4.53 | 2 | 5 | 3 | 6 | 5 | 0.185 | 0.42 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0.817 | 6 |
41_9GIO_II2608301057166807358781a | structures/41_9GIO_II2608301057166807358781a_complex.pdb | Cn1ncc2ccc(C3(O)C[NH+](CCC(O)c4cc5c([O-])cccc5c5ccccc45)C3)cc21 | -10.4 | -0.3059 | 453.54 | 34 | 85.78 | -25.85 | 2.16 | 3 | 4 | 5 | 6 | 5 | 0.25 | 0.356 | 0 | 0 | 2 | 2 | 1 | 0 | 1 | 0.822 | 8 |
41_9GIO_II2608301057166807361727a | structures/41_9GIO_II2608301057166807361727a_complex.pdb | Cn1ncc2ccc(C3(O)C[NH+](OC(=O)CCn4nnc5ccccc54)C3)cc21 | -10.4 | -0.3586 | 393.43 | 29 | 99.5 | -12.13 | -0.05 | 2 | 6 | 5 | 5 | 4 | 0.3 | 0.493 | 1 | 0 | 2 | 2 | 1 | 0 | 3 | 0.972 | 6 |
41_9GIO_II2608301057166807571943a | structures/41_9GIO_II2608301057166807571943a_complex.pdb | Cn1ncc2ccc(C3(O)C[NH+](CCc4cccc(N5CCOC5=O)c4)C3)cc21 | -10.4 | -0.3586 | 393.47 | 29 | 72.03 | -39.6 | 0.86 | 2 | 4 | 5 | 5 | 3 | 0.364 | 0.675 | 1 | 0 | 2 | 2 | 1 | 0 | 3 | 0.511 | 6 |
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