design_id string | rank int64 | batch string | central_heterocycle string | smiles string | isomeric_smiles_pose string | vina_score float64 | ligand_efficiency float64 | buried_sasa_pct float64 | sa_score float64 | mw float64 | clogp float64 | tpsa float64 | qed float64 | hbd int64 | hba int64 | rotatable_bonds int64 | heavy_atoms int64 | aromatic_rings int64 | fsp3 float64 | formal_charge int64 | murcko_scaffold string | n_contact_residues int64 | contact_residues string | total_interactions int64 | hbonds int64 | hydrophobic int64 | pi_stacking int64 | cation_pi int64 | halogen_bonds int64 | anchor_phe203_hbond int64 | anchor_tyr249_pistack int64 | anchor_arg95_cationpi int64 | sam_centroid_dist_ang float64 | sam_adenine_occupancy float64 | sam_ribose_occupancy float64 | sam_methionine_arm_occupancy float64 | hlm_clint_ml_min_g float64 | hepatocyte_clint float64 | logd_7_4 float64 | logs_aqueous float64 | half_life_h float64 | ppb_pct float64 | caco2_logpapp float64 | herg_prob float64 | cyp3a4_inhib_prob float64 | cyp2d6_inhib_prob float64 | dili_prob float64 | ames_prob float64 | bbb_prob float64 | pose_file string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
63_SAMT_II260824212126692980102a | 1 | 2 | quinoline | Cc1ccc(C[NH2+]C(C)Cc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)o1 | Cc1ccc(C[NH2+][C@H](C)Cc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)o1 | -14.8 | 0.4353 | 75.7 | 4.2738 | 452.578 | 4.2728 | 71.74 | 0.4589 | 2 | 3 | 6 | 34 | 4 | 0.3103 | 1 | O=C1NCC2(CC2)c2cc(-c3cc(CC[NH2+]Cc4ccco4)nc4ccccc34)ccc21 | 10 | ARG95;GLY172;PHE175;PRO177;PHE178;ILE191;ASP202;PHE203;LEU246;TYR249 | 11 | 4 | 6 | 0 | 1 | 0 | 1 | 0 | 1 | 0.95 | 1 | 1 | 1 | 18.154 | 9.329 | 2.1299 | -3.8776 | 41.0379 | 88.0949 | -5.2762 | 0.9625 | 0.728 | 0.6989 | 0.1652 | 0.4548 | 0.4543 | structures/63_SAMT_II260824212126692980102a_complex.pdb |
63_SAMT_II260824212126692912063a | 2 | 2 | quinoline | O=C(Cc1cc(-c2ccc3c(c2)C2(CC2)CNC3=O)c2ccccc2n1)NCc1n[nH]c(=O)[nH]1 | O=C(Cc1cc(-c2ccc3c(c2)C2(CC2)CNC3=O)c2ccccc2n1)NCc1n[nH]c(=O)[nH]1 | -14.7 | 0.4324 | 77.7 | 3.5101 | 454.49 | 1.9471 | 132.63 | 0.3659 | 4 | 5 | 5 | 34 | 4 | 0.24 | 0 | O=C(Cc1cc(-c2ccc3c(c2)C2(CC2)CNC3=O)c2ccccc2n1)NCc1n[nH]c(=O)[nH]1 | 9 | ARG95;GLY172;ILE191;VAL192;ASP202;PHE203;SER244;LEU246;TYR249 | 10 | 6 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 0.61 | 1 | 1 | 1 | 5.7423 | -5.616 | 0.4874 | -4.5742 | 13.4287 | 86.0996 | -6.0387 | 0.2543 | 0.2211 | 0.0113 | 0.9631 | 0.372 | 0.4461 | structures/63_SAMT_II260824212126692912063a_complex.pdb |
63_SAMT_II2608242121266929124520a | 3 | 2 | quinoline | Cc1cc(CC(C)[NH2+]Cc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)[nH]n1 | Cc1cc(C[C@@H](C)[NH2+]Cc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)[nH]n1 | -14.5 | 0.4265 | 75.7 | 4.4746 | 452.582 | 3.4029 | 87.28 | 0.419 | 3 | 3 | 6 | 34 | 4 | 0.3214 | 1 | O=C1NCC2(CC2)c2cc(-c3cc(C[NH2+]CCc4ccn[nH]4)nc4ccccc34)ccc21 | 8 | ARG95;PRO177;ILE191;PHE203;SER244;LEU245;LEU246;TYR249 | 10 | 4 | 5 | 0 | 1 | 0 | 1 | 0 | 1 | 1.32 | 1 | 1 | 1 | 10.3136 | -4.9992 | 0.9868 | -3.2208 | 31.4507 | 74.149 | -5.8738 | 0.903 | 0.5705 | 0.2618 | 0.0926 | 0.2339 | 0.2262 | structures/63_SAMT_II2608242121266929124520a_complex.pdb |
63_SAMT_II260824212126692967377a | 4 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4cccc(OCC5CC5)n4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4cccc(OCC5CC5)n4)nc4ccccc34)ccc21 | -14.5 | 0.4265 | 74.4 | 3.2231 | 447.538 | 5.5276 | 64.11 | 0.4371 | 1 | 4 | 5 | 34 | 4 | 0.2759 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4cccc(OCC5CC5)n4)nc4ccccc34)ccc21 | 8 | PHE175;PRO177;ILE191;ASP202;PHE203;LEU245;LEU246;TYR249 | 9 | 3 | 6 | 0 | 0 | 0 | 1 | 0 | 0 | 1.33 | 1 | 1 | 1 | 42.5507 | 33.4017 | 3.8074 | -5.988 | 76.8976 | 102.1984 | -4.9213 | 0.855 | 0.4404 | 0.1203 | 0.95 | 0.75 | 0.8052 | structures/63_SAMT_II260824212126692967377a_complex.pdb |
63_SAMT_II2608242113216051108051b | 5 | 1+2 | 7-azaindole | CCc1nc(Nc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)nc(OC)n1 | CCc1nc(Nc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)nc(OC)n1 | -14.4 | 0.4364 | 76.5 | 3.6841 | 441.495 | 3.5045 | 117.71 | 0.4338 | 3 | 7 | 5 | 33 | 4 | 0.2917 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Nc5ncncn5)cc34)ccc21 | 6 | ARG95;ILE191;PHE203;SER244;LEU246;TYR249 | 8 | 4 | 3 | 0 | 1 | 0 | 1 | 0 | 1 | 0.43 | 1 | 1 | 1 | 20.3044 | 10.6622 | 2.9335 | -5.3802 | 71.6857 | 96.5865 | -5.2682 | 0.8931 | 0.9365 | 0.1166 | 0.9857 | 0.6754 | 0.4619 | structures/63_SAMT_II2608242113216051108051b_complex.pdb |
63_SAMT_II260824211321605179850a | 6 | 1+2 | 7-azaindole | C[NH+]1CCC2(CCC2[NH2+]c2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)C1 | C[NH+]1CC[C@]2(CC[C@@H]2[NH2+]c2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)C1 | -14.4 | 0.45 | 81 | 5.9713 | 429.568 | 1.267 | 78.83 | 0.506 | 4 | 2 | 3 | 32 | 3 | 0.4615 | 2 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c([NH2+]C5CCC56CC[NH2+]C6)cc34)ccc21 | 9 | ARG95;GLY172;SER173;PHE175;ILE191;PHE203;LEU245;LEU246;TYR249 | 13 | 5 | 5 | 1 | 2 | 0 | 1 | 1 | 1 | 0.22 | 1 | 1 | 1 | -2.8278 | -29.2084 | -0.4845 | -2.8266 | 53.3174 | 51.8466 | -6.3186 | 0.909 | 0.3791 | 0.0209 | 0.0001 | 0.1664 | 0.0116 | structures/63_SAMT_II260824211321605179850a_complex.pdb |
63_SAMT_II2608242121266929102499a | 7 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(N4CC(Cn5ccnn5)C4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(N4CC(Cn5ccnn5)C4)nc4ccccc34)ccc21 | -14.4 | 0.4364 | 76.8 | 3.4448 | 436.519 | 3.4047 | 75.94 | 0.5307 | 1 | 5 | 4 | 33 | 4 | 0.3077 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(N4CC(Cn5ccnn5)C4)nc4ccccc34)ccc21 | 7 | ARG95;ILE191;ASP202;PHE203;SER244;LEU246;TYR249 | 12 | 7 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 1.22 | 1 | 1 | 1 | 26.1847 | 11.4493 | 3.1547 | -5.2612 | 40.0684 | 97.2682 | -5.1924 | 0.8912 | 0.753 | 0.3023 | 0.9085 | 0.6935 | 0.7697 | structures/63_SAMT_II2608242121266929102499a_complex.pdb |
63_SAMT_II260824212126692940611a | 8 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4noc(-c5[nH]ncc5Br)n4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4noc(-c5[nH]ncc5Br)n4)nc4ccccc34)ccc21 | -14.4 | 0.4235 | 77.9 | 3.5335 | 513.355 | 4.8794 | 109.59 | 0.3561 | 2 | 6 | 3 | 34 | 5 | 0.16 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4noc(-c5ccn[nH]5)n4)nc4ccccc34)ccc21 | 9 | ARG95;CYS174;PHE175;ILE191;ASP202;PHE203;SER244;LEU246;TYR249 | 12 | 5 | 3 | 1 | 1 | 2 | 1 | 1 | 1 | 0.9 | 1 | 1 | 1 | 28.6208 | 16.3577 | 3.1951 | -5.9153 | 86.7825 | 101.6761 | -5.0152 | 0.8213 | 0.7829 | 0.0781 | 0.9966 | 0.8451 | 0.6151 | structures/63_SAMT_II260824212126692940611a_complex.pdb |
63_SAMT_II260824212126692948057a | 9 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4cncc([NH2+]C5CCC5)n4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4cncc([NH2+]C5CCC5)n4)nc4ccccc34)ccc21 | -14.4 | 0.4235 | 77.6 | 3.9125 | 448.55 | 3.8812 | 84.38 | 0.4963 | 2 | 4 | 4 | 34 | 4 | 0.2857 | 1 | O=C1NCC2(CC2)c2cc(-c3cc(-c4cncc([NH2+]C5CCC5)n4)nc4ccccc34)ccc21 | 8 | GLY172;PHE175;PRO177;ILE191;ASP202;PHE203;LEU246;TYR249 | 10 | 4 | 5 | 1 | 0 | 0 | 1 | 1 | 0 | 0.83 | 1 | 1 | 1 | 16.019 | 6.8981 | 2.2068 | -4.6366 | 54.9744 | 93.1083 | -5.4644 | 0.9633 | 0.9039 | 0.4065 | 0.8574 | 0.6668 | 0.3824 | structures/63_SAMT_II260824212126692948057a_complex.pdb |
63_SAMT_II260824212126692984865a | 10 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccnc(OCC5CC5)n4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccnc(OCC5CC5)n4)nc4ccccc34)ccc21 | -14.4 | 0.4235 | 75.6 | 3.3033 | 448.526 | 4.9226 | 77 | 0.4688 | 1 | 5 | 5 | 34 | 4 | 0.2857 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccnc(OCC5CC5)n4)nc4ccccc34)ccc21 | 7 | PHE175;PRO177;ILE191;ASP202;PHE203;LEU246;TYR249 | 8 | 3 | 5 | 0 | 0 | 0 | 1 | 0 | 0 | 1.13 | 1 | 1 | 1 | 28.7712 | 24.3973 | 3.5787 | -5.6628 | 65.3233 | 100.753 | -4.8932 | 0.903 | 0.6794 | 0.1802 | 0.9628 | 0.6872 | 0.772 | structures/63_SAMT_II260824212126692984865a_complex.pdb |
63_SAMT_II260824212126692986480a | 11 | 2 | quinoline | CCNc1cc(OC)nc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)n1 | CCNc1cc(OC)nc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)n1 | -14.4 | 0.4235 | 72.1 | 3.3197 | 451.53 | 4.5742 | 89.03 | 0.462 | 2 | 6 | 5 | 34 | 4 | 0.2593 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ncccn4)nc4ccccc34)ccc21 | 6 | ILE191;PHE203;SER244;LEU245;LEU246;TYR249 | 8 | 3 | 4 | 1 | 0 | 0 | 1 | 1 | 0 | 1.49 | 1 | 1 | 1 | 42.9746 | 30.4187 | 3.477 | -5.4752 | 71.3575 | 99.6857 | -5.018 | 0.9135 | 0.6376 | 0.0966 | 0.9895 | 0.826 | 0.6849 | structures/63_SAMT_II260824212126692986480a_complex.pdb |
63_SAMT_II260824212126692902086b | 12 | 2 | quinoline | Cc1cc(-c2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)[nH]2)on1 | Cc1cc(-c2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)[nH]2)on1 | -14.3 | 0.4206 | 78.2 | 3.4878 | 446.51 | 5.6353 | 83.81 | 0.3759 | 2 | 4 | 3 | 34 | 5 | 0.1786 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc(-c5ccno5)[nH]4)nc4ccccc34)ccc21 | 9 | ARG95;PRO177;ILE191;VAL192;ASP202;PHE203;SER244;LEU246;TYR249 | 12 | 6 | 5 | 0 | 1 | 0 | 1 | 0 | 1 | 1.16 | 1 | 1 | 1 | 25.9206 | 11.8868 | 3.528 | -5.6294 | 93.465 | 100.2639 | -5.0975 | 0.8583 | 0.5891 | 0.1378 | 0.9777 | 0.8384 | 0.7535 | structures/63_SAMT_II260824212126692902086b_complex.pdb |
63_SAMT_II260824212126692902247a | 13 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4nnc(-c5cncnc5)o4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4nnc(-c5cncnc5)o4)nc4ccccc34)ccc21 | -14.3 | 0.4206 | 75 | 3.3605 | 446.47 | 4.1838 | 106.69 | 0.4429 | 1 | 7 | 3 | 34 | 5 | 0.1538 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4nnc(-c5cncnc5)o4)nc4ccccc34)ccc21 | 6 | ARG95;ILE191;PHE203;SER244;LEU246;TYR249 | 11 | 5 | 3 | 2 | 1 | 0 | 1 | 1 | 1 | 1.2 | 1 | 1 | 1 | 15.7446 | 10.9877 | 2.3753 | -4.9478 | 47 | 96.4321 | -5.1815 | 0.8943 | 0.9318 | 0.1231 | 0.9961 | 0.335 | 0.4507 | structures/63_SAMT_II260824212126692902247a_complex.pdb |
63_SAMT_II2608242121266929113373a | 14 | 2 | quinoline | CCc1cc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)cc2c[nH]nc12 | CCc1cc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)cc2c[nH]nc12 | -14.3 | 0.4206 | 71 | 3.4963 | 444.538 | 5.7825 | 70.67 | 0.3704 | 2 | 3 | 3 | 34 | 5 | 0.2069 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5n[nH]cc5c4)nc4ccccc34)ccc21 | 6 | ARG95;ILE191;PHE203;LEU245;LEU246;TYR249 | 7 | 3 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 1.53 | 1 | 1 | 1 | 36.4836 | 18.0275 | 3.7063 | -5.6118 | 101.6042 | 100.7896 | -5.1872 | 0.8652 | 0.7035 | 0.2827 | 0.9614 | 0.7369 | 0.6125 | structures/63_SAMT_II2608242121266929113373a_complex.pdb |
63_SAMT_II260824212126692934029a | 15 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4cncc(C5CCC[NH2+]5)c4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4cncc([C@H]5CCC[NH2+]5)c4)nc4ccccc34)ccc21 | -14.3 | 0.4206 | 74.7 | 4.3213 | 447.562 | 4.1371 | 71.49 | 0.4959 | 2 | 3 | 3 | 34 | 4 | 0.2759 | 1 | O=C1NCC2(CC2)c2cc(-c3cc(-c4cncc(C5CCC[NH2+]5)c4)nc4ccccc34)ccc21 | 9 | ARG95;GLY172;PHE175;ILE191;ASP202;PHE203;SER244;LEU246;TYR249 | 11 | 5 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 1.05 | 1 | 1 | 1 | 2.7538 | -9.008 | 1.7919 | -3.928 | 62.2861 | 87.8676 | -5.4993 | 0.957 | 0.8783 | 0.4786 | 0.5279 | 0.3321 | 0.3733 | structures/63_SAMT_II260824212126692934029a_complex.pdb |
63_SAMT_II260824212126692935878a | 16 | 2 | quinoline | NC(=[NH2+])Nc1cc(N)cc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)c1 | NC(=[NH2+])Nc1cc(N)cc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)c1 | -14.3 | 0.4206 | 76 | 3.5619 | 449.538 | 2.4117 | 131.65 | 0.1862 | 5 | 3 | 3 | 34 | 4 | 0.1481 | 1 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccccc4)nc4ccccc34)ccc21 | 9 | ARG95;SER173;ILE191;ASP202;PHE203;SER244;LEU245;LEU246;TYR249 | 11 | 7 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 0.83 | 1 | 1 | 1 | 8.4765 | -22.5358 | 1.1165 | -3.8989 | 80.8074 | 78.7243 | -6.177 | 0.8764 | 0.3639 | 0.2675 | 0.8217 | 0.7996 | 0.3956 | structures/63_SAMT_II260824212126692935878a_complex.pdb |
63_SAMT_II260824212126692963540a | 17 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4cccc(OC5CC5)c4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4cccc(OC5CC5)c4)nc4ccccc34)ccc21 | -14.3 | 0.4333 | 76.3 | 3.0534 | 432.523 | 5.885 | 51.22 | 0.4378 | 1 | 3 | 4 | 33 | 4 | 0.2414 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4cccc(OC5CC5)c4)nc4ccccc34)ccc21 | 6 | PHE175;ILE191;PHE203;LEU245;LEU246;TYR249 | 8 | 2 | 5 | 1 | 0 | 0 | 1 | 1 | 0 | 1.45 | 1 | 1 | 1 | 38.0874 | 27.5727 | 3.8748 | -6.2596 | 90.2405 | 102.9366 | -4.8947 | 0.8301 | 0.445 | 0.1083 | 0.9128 | 0.6956 | 0.8038 | structures/63_SAMT_II260824212126692963540a_complex.pdb |
63_SAMT_II260824212126692968310a | 18 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-n4cc(-c5[nH]ncc5Br)cn4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-n4cc(-c5[nH]ncc5Br)cn4)nc4ccccc34)ccc21 | -14.3 | 0.4206 | 77.5 | 3.5782 | 511.383 | 5.0151 | 88.49 | 0.3564 | 2 | 4 | 3 | 34 | 5 | 0.1538 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-n4cc(-c5ccn[nH]5)cn4)nc4ccccc34)ccc21 | 8 | ARG95;PHE175;ILE191;ASP202;PHE203;SER244;LEU246;TYR249 | 11 | 5 | 3 | 1 | 1 | 1 | 1 | 1 | 1 | 0.98 | 1 | 1 | 1 | 28.7774 | 14.978 | 3.3786 | -5.6067 | 92.4672 | 100.1633 | -5.199 | 0.8588 | 0.8958 | 0.1469 | 0.9872 | 0.4629 | 0.5579 | structures/63_SAMT_II260824212126692968310a_complex.pdb |
63_SAMT_II260824212126692993984a | 19 | 2 | quinoline | CC(C)CNc1cncc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)n1 | CC(C)CNc1cncc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)n1 | -14.3 | 0.4206 | 78.4 | 3.3251 | 449.558 | 5.2017 | 79.8 | 0.4377 | 2 | 5 | 5 | 34 | 4 | 0.2857 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4cnccn4)nc4ccccc34)ccc21 | 7 | PHE175;PRO177;ILE191;ASP202;PHE203;LEU246;TYR249 | 8 | 2 | 5 | 1 | 0 | 0 | 1 | 1 | 0 | 0.83 | 1 | 1 | 1 | 43.1171 | 26.8716 | 3.6575 | -5.5868 | 75.0576 | 100.7298 | -5.0892 | 0.9578 | 0.8873 | 0.2811 | 0.9872 | 0.6034 | 0.5205 | structures/63_SAMT_II260824212126692993984a_complex.pdb |
63_SAMT_II260824211321605158034a | 20 | 1+2 | 7-azaindole | Cc1cc(CNc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)[nH]n1 | Cc1cc(CNc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)[nH]n1 | -14.2 | 0.4733 | 80.5 | 3.7544 | 398.47 | 3.6485 | 98.49 | 0.4217 | 4 | 4 | 4 | 30 | 4 | 0.2609 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5ccn[nH]5)cc34)ccc21 | 9 | ARG95;ILE96;GLY172;PRO177;ILE191;PHE203;SER244;LEU246;TYR249 | 12 | 5 | 5 | 1 | 1 | 0 | 1 | 1 | 1 | 0.76 | 1 | 1 | 1 | 7.593 | 0.6619 | 1.9903 | -4.4444 | 75.9468 | 88.3779 | -5.7503 | 0.8428 | 0.8319 | 0.1706 | 0.9085 | 0.7214 | 0.5898 | structures/63_SAMT_II260824211321605158034a_complex.pdb |
63_SAMT_II2608242121266929121656a | 21 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc(-c5ccn[nH]5)o4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc(-c5ccn[nH]5)o4)nc4ccccc34)ccc21 | -14.2 | 0.4303 | 74.9 | 3.3571 | 432.483 | 5.3269 | 83.81 | 0.4038 | 2 | 4 | 3 | 33 | 5 | 0.1481 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc(-c5ccn[nH]5)o4)nc4ccccc34)ccc21 | 9 | ARG95;ILE191;VAL192;ASP202;PHE203;SER244;LEU245;LEU246;TYR249 | 12 | 5 | 5 | 1 | 1 | 0 | 1 | 1 | 1 | 1.23 | 1 | 1 | 1 | 14.2256 | 7.6773 | 3.3164 | -5.5095 | 93.429 | 99.7982 | -5.0956 | 0.8924 | 0.8862 | 0.4455 | 0.9638 | 0.6237 | 0.5947 | structures/63_SAMT_II2608242121266929121656a_complex.pdb |
63_SAMT_II2608242121266929123934a | 22 | 2 | quinoline | O=C1CCC(C2C=CC(c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)O2)O1 | O=C1CC[C@H]([C@@H]2C=C[C@@H](c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)O2)O1 | -14.2 | 0.4176 | 76 | 4.6115 | 452.51 | 4.3785 | 77.52 | 0.4715 | 1 | 5 | 3 | 34 | 3 | 0.3214 | 0 | O=C1CCC(C2C=CC(c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)O2)O1 | 7 | ARG95;ILE191;ASP202;PHE203;LEU245;LEU246;TYR249 | 7 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 1 | 1.29 | 1 | 1 | 1 | 12.9833 | 8.9685 | 2.5185 | -4.7654 | 33.5331 | 93.9857 | -4.9904 | 0.7462 | 0.4942 | 0.1165 | 0.8961 | 0.8006 | 0.7541 | structures/63_SAMT_II2608242121266929123934a_complex.pdb |
63_SAMT_II260824212126692912468a | 23 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccnc(-c5ccc[nH]5)c4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccnc(-c5ccc[nH]5)c4)nc4ccccc34)ccc21 | -14.2 | 0.4176 | 74.5 | 3.31 | 442.522 | 5.7339 | 70.67 | 0.3746 | 2 | 3 | 3 | 34 | 5 | 0.1379 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccnc(-c5ccc[nH]5)c4)nc4ccccc34)ccc21 | 7 | ARG95;PHE175;ILE191;ASP202;PHE203;LEU246;TYR249 | 9 | 3 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 1.3 | 1 | 1 | 1 | 21.0522 | 10.4834 | 3.3717 | -5.4385 | 99.7794 | 99.1024 | -5.1396 | 0.8657 | 0.6443 | 0.2857 | 0.9735 | 0.697 | 0.5852 | structures/63_SAMT_II260824212126692912468a_complex.pdb |
63_SAMT_II260824212126692945008a | 24 | 2 | quinoline | Cc1cc(-c2nc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)c[nH]2)on1 | Cc1cc(-c2nc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)c[nH]2)on1 | -14.2 | 0.4176 | 75.1 | 3.63 | 447.498 | 5.0303 | 96.7 | 0.4043 | 2 | 5 | 3 | 34 | 5 | 0.1852 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4c[nH]c(-c5ccno5)n4)nc4ccccc34)ccc21 | 7 | ARG95;PRO177;ILE191;PHE203;SER244;LEU246;TYR249 | 9 | 4 | 4 | 0 | 1 | 0 | 1 | 0 | 1 | 1.29 | 1 | 1 | 1 | 23.6208 | 11.1354 | 3.3453 | -5.3888 | 84.1298 | 98.7714 | -5.1196 | 0.8817 | 0.6954 | 0.121 | 0.9903 | 0.7835 | 0.5447 | structures/63_SAMT_II260824212126692945008a_complex.pdb |
63_SAMT_II260824212126692945008b | 25 | 2 | quinoline | Cc1cc(-c2nc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)c[nH]2)on1 | Cc1cc(-c2nc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)c[nH]2)on1 | -14.2 | 0.4176 | 76.5 | 3.63 | 447.498 | 5.0303 | 96.7 | 0.4043 | 2 | 5 | 3 | 34 | 5 | 0.1852 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4c[nH]c(-c5ccno5)n4)nc4ccccc34)ccc21 | 9 | ARG95;PHE175;PRO177;ILE191;ASP202;PHE203;SER244;LEU246;TYR249 | 12 | 5 | 5 | 1 | 1 | 0 | 1 | 1 | 1 | 1.15 | 1 | 1 | 1 | 23.6208 | 11.1354 | 3.3453 | -5.3888 | 84.1298 | 98.7714 | -5.1196 | 0.8817 | 0.6954 | 0.121 | 0.9903 | 0.7835 | 0.5447 | structures/63_SAMT_II260824212126692945008b_complex.pdb |
63_SAMT_II260824212126692956942a | 26 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4cccc([NH2+]C5CC5)n4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4cccc([NH2+]C5CC5)n4)nc4ccccc34)ccc21 | -14.2 | 0.4303 | 77.3 | 3.8182 | 433.535 | 4.0961 | 71.49 | 0.5091 | 2 | 3 | 4 | 33 | 4 | 0.25 | 1 | O=C1NCC2(CC2)c2cc(-c3cc(-c4cccc([NH2+]C5CC5)n4)nc4ccccc34)ccc21 | 8 | GLY172;PRO177;ILE191;ASP202;PHE203;LEU245;LEU246;TYR249 | 9 | 3 | 5 | 1 | 0 | 0 | 1 | 1 | 0 | 0.86 | 1 | 1 | 1 | 12.3611 | 7.6322 | 2.5802 | -4.7614 | 62.6198 | 95.6431 | -5.2534 | 0.9135 | 0.4843 | 0.3754 | 0.543 | 0.7983 | 0.4979 | structures/63_SAMT_II260824212126692956942a_complex.pdb |
63_SAMT_II260824212126692981110a | 27 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-n4ccc(-c5nn[nH]n5)c4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-n4ccc(-c5nn[nH]n5)c4)nc4ccccc34)ccc21 | -14.2 | 0.4303 | 78 | 3.5109 | 433.475 | 3.6476 | 101.38 | 0.4523 | 2 | 5 | 3 | 33 | 5 | 0.16 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-n4ccc(-c5nn[nH]n5)c4)nc4ccccc34)ccc21 | 7 | ARG95;ILE191;ASP202;PHE203;LEU245;LEU246;TYR249 | 10 | 5 | 4 | 1 | 0 | 0 | 1 | 1 | 0 | 0.97 | 1 | 1 | 1 | 4.3235 | 2.3571 | 1.6235 | -5.5114 | 56.0125 | 99.6447 | -5.4708 | 0.6742 | 0.4633 | 0.1363 | 0.9793 | 0.5797 | 0.4222 | structures/63_SAMT_II260824212126692981110a_complex.pdb |
63_SAMT_II260824212126692902247b | 28 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4nnc(-c5cncnc5)o4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4nnc(-c5cncnc5)o4)nc4ccccc34)ccc21 | -14.1 | 0.4147 | 74.7 | 3.3605 | 446.47 | 4.1838 | 106.69 | 0.4429 | 1 | 7 | 3 | 34 | 5 | 0.1538 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4nnc(-c5cncnc5)o4)nc4ccccc34)ccc21 | 8 | ARG95;ILE191;VAL192;ASP202;PHE203;SER244;LEU246;TYR249 | 13 | 7 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 1.42 | 1 | 1 | 1 | 15.7446 | 10.9877 | 2.3753 | -4.9478 | 47 | 96.4321 | -5.1815 | 0.8943 | 0.9318 | 0.1231 | 0.9961 | 0.335 | 0.4507 | structures/63_SAMT_II260824212126692902247b_complex.pdb |
63_SAMT_II2608242121266929104129a | 29 | 2 | quinoline | CNc1nc2cc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)ccc2s1 | CNc1nc2cc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)ccc2s1 | -14.1 | 0.4147 | 76.9 | 3.2213 | 462.578 | 5.9952 | 66.91 | 0.3453 | 2 | 5 | 3 | 34 | 5 | 0.1786 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5scnc5c4)nc4ccccc34)ccc21 | 7 | ARG95;ILE191;PHE203;SER244;LEU245;LEU246;TYR249 | 8 | 4 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 0.98 | 1 | 1 | 1 | 23.3649 | 7.5653 | 3.5916 | -5.7253 | 103.2254 | 101.3878 | -5.0819 | 0.8659 | 0.5989 | 0.2457 | 0.9785 | 0.8516 | 0.6224 | structures/63_SAMT_II2608242121266929104129a_complex.pdb |
63_SAMT_II2608242121266929112438a | 30 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4noc(-c5c[nH]nn5)n4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4noc(-c5c[nH]nn5)n4)nc4ccccc34)ccc21 | -14.1 | 0.4273 | 75.9 | 3.6392 | 435.447 | 3.5119 | 122.48 | 0.4445 | 2 | 7 | 3 | 33 | 5 | 0.1667 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4noc(-c5c[nH]nn5)n4)nc4ccccc34)ccc21 | 7 | ARG95;ILE191;ASP202;PHE203;SER244;LEU246;TYR249 | 13 | 9 | 3 | 1 | 0 | 0 | 1 | 1 | 0 | 0.95 | 1 | 1 | 1 | 12.5704 | 7.6817 | 2.1531 | -5.6256 | 54.9665 | 100.2566 | -5.1875 | 0.7022 | 0.4406 | 0.0468 | 0.9977 | 0.8722 | 0.5244 | structures/63_SAMT_II2608242121266929112438a_complex.pdb |
63_SAMT_II2608242121266929116153a | 31 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(C4C[NH+](Cc5ccccn5)C4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(C4C[NH+](Cc5ccccn5)C4)nc4ccccc34)ccc21 | -14.1 | 0.4147 | 77.7 | 3.8764 | 447.562 | 3.2541 | 59.32 | 0.505 | 2 | 3 | 4 | 34 | 4 | 0.2759 | 1 | O=C1NCC2(CC2)c2cc(-c3cc(C4C[NH+](Cc5ccccn5)C4)nc4ccccc34)ccc21 | 8 | ARG95;PHE175;PRO177;ILE191;ASP202;PHE203;LEU246;TYR249 | 10 | 3 | 5 | 1 | 1 | 0 | 1 | 1 | 1 | 0.89 | 1 | 1 | 1 | 12.917 | 3.4497 | 2.1772 | -4.1257 | 38.5175 | 89.2958 | -5.3469 | 0.9303 | 0.3892 | 0.3021 | 0.0022 | 0.2383 | 0.0412 | structures/63_SAMT_II2608242121266929116153a_complex.pdb |
63_SAMT_II260824212126692935925a | 32 | 2 | quinoline | CC1CCc2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)nc2[NH2+]1 | C[C@H]1CCc2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)nc2[NH2+]1 | -14.1 | 0.4147 | 75.1 | 4.2837 | 447.562 | 4.2684 | 71.49 | 0.4821 | 2 | 3 | 2 | 34 | 4 | 0.2759 | 1 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5c(n4)[NH2+]CCC5)nc4ccccc34)ccc21 | 8 | GLY172;PHE175;ILE191;PHE203;SER244;LEU245;LEU246;TYR249 | 9 | 4 | 5 | 0 | 0 | 0 | 1 | 0 | 0 | 1.29 | 1 | 1 | 1 | 9.7462 | -0.2201 | 2.4191 | -4.4052 | 68.3441 | 92.8493 | -5.2694 | 0.9078 | 0.3219 | 0.3331 | 0.6197 | 0.7668 | 0.565 | structures/63_SAMT_II260824212126692935925a_complex.pdb |
63_SAMT_II260824212126692942066a | 33 | 2 | quinoline | Cc1ccc2c(n1)CCC2[NH2+]c1cc(-c2ccc3c(c2)C2(CC2)CNC3=O)c2ccccc2n1 | Cc1ccc2c(n1)CC[C@@H]2[NH2+]c1cc(-c2ccc3c(c2)C2(CC2)CNC3=O)c2ccccc2n1 | -14.1 | 0.4147 | 77.1 | 4.3869 | 447.562 | 4.2626 | 71.49 | 0.4929 | 2 | 3 | 3 | 34 | 4 | 0.2759 | 1 | O=C1NCC2(CC2)c2cc(-c3cc([NH2+]C4CCc5ncccc54)nc4ccccc34)ccc21 | 8 | ARG95;ILE191;VAL192;ASP202;PHE203;LEU245;LEU246;TYR249 | 10 | 5 | 5 | 0 | 0 | 0 | 1 | 0 | 0 | 1.09 | 1 | 1 | 1 | 23.2357 | 10.8117 | 2.5038 | -4.2509 | 44.2613 | 91.6299 | -5.459 | 0.9377 | 0.6081 | 0.4272 | 0.356 | 0.7794 | 0.5467 | structures/63_SAMT_II260824212126692942066a_complex.pdb |
63_SAMT_II260824212126692944855b | 34 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4noc(-c5cccnc5)n4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4noc(-c5cccnc5)n4)nc4ccccc34)ccc21 | -14.1 | 0.4147 | 76.1 | 3.219 | 445.482 | 4.7888 | 93.8 | 0.4292 | 1 | 6 | 3 | 34 | 5 | 0.1481 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4noc(-c5cccnc5)n4)nc4ccccc34)ccc21 | 8 | ARG95;PHE175;ILE191;ASP202;PHE203;SER244;LEU246;TYR249 | 12 | 6 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 1.08 | 1 | 1 | 1 | 25.6363 | 18.1372 | 3.2065 | -5.6742 | 61.9064 | 100.4466 | -4.9349 | 0.902 | 0.8268 | 0.1132 | 0.9955 | 0.6863 | 0.6019 | structures/63_SAMT_II260824212126692944855b_complex.pdb |
63_SAMT_II260824212126692953744a | 35 | 2 | quinoline | COC1CC[NH+](CC(=O)Nc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)C1 | CO[C@H]1CC[NH+](CC(=O)Nc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)C1 | -14.1 | 0.4147 | 76.3 | 4.7233 | 457.554 | 1.9189 | 84.76 | 0.5467 | 3 | 4 | 5 | 34 | 3 | 0.3704 | 1 | O=C(C[NH+]1CCCC1)Nc1cc(-c2ccc3c(c2)C2(CC2)CNC3=O)c2ccccc2n1 | 9 | ARG95;PHE175;ILE191;ASP202;PHE203;SER244;LEU245;LEU246;TYR249 | 10 | 5 | 4 | 0 | 1 | 0 | 1 | 0 | 1 | 0.98 | 1 | 1 | 1 | 5.4495 | 1.321 | 1.5341 | -4.0928 | 45.5332 | 86.5091 | -5.3869 | 0.9421 | 0.7148 | 0.2301 | 0.0249 | 0.514 | 0.1412 | structures/63_SAMT_II260824212126692953744a_complex.pdb |
63_SAMT_II260824212126692963634a | 36 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4cncc(-c5ccc[nH]5)c4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4cncc(-c5ccc[nH]5)c4)nc4ccccc34)ccc21 | -14.1 | 0.4147 | 74.7 | 3.3395 | 442.522 | 5.7339 | 70.67 | 0.3746 | 2 | 3 | 3 | 34 | 5 | 0.1379 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4cncc(-c5ccc[nH]5)c4)nc4ccccc34)ccc21 | 6 | GLY172;ILE191;ASP202;PHE203;LEU246;TYR249 | 8 | 4 | 3 | 1 | 0 | 0 | 1 | 1 | 0 | 1.21 | 1 | 1 | 1 | 18.5445 | 6.4044 | 3.3418 | -5.3532 | 101.8438 | 98.5117 | -5.174 | 0.9406 | 0.935 | 0.4741 | 0.977 | 0.7242 | 0.6251 | structures/63_SAMT_II260824212126692963634a_complex.pdb |
63_SAMT_II260824212126692973852a | 37 | 2 | quinoline | CC(C)=Cc1cc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)nc(N)n1 | CC(C)=Cc1cc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)nc(N)n1 | -14.1 | 0.4147 | 67.4 | 3.4826 | 447.542 | 5.1392 | 93.79 | 0.4536 | 2 | 5 | 3 | 34 | 4 | 0.2143 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccncn4)nc4ccccc34)ccc21 | 8 | GLY172;ILE191;ASP202;PHE203;SER244;LEU245;LEU246;TYR249 | 10 | 6 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 1.62 | 1 | 1 | 1 | 36.7299 | 19.3976 | 3.5137 | -5.5561 | 60.6671 | 100.3431 | -5.0664 | 0.8474 | 0.3358 | 0.0638 | 0.9768 | 0.5978 | 0.4255 | structures/63_SAMT_II260824212126692973852a_complex.pdb |
63_SAMT_II260824212126692975121a | 38 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4cncc(-c5ncc[nH]5)c4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4cncc(-c5ncc[nH]5)c4)nc4ccccc34)ccc21 | -14.1 | 0.4147 | 76.2 | 3.3577 | 443.51 | 5.1289 | 83.56 | 0.405 | 2 | 4 | 3 | 34 | 5 | 0.1429 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4cncc(-c5ncc[nH]5)c4)nc4ccccc34)ccc21 | 7 | ARG95;ILE191;VAL192;ASP202;PHE203;LEU246;TYR249 | 8 | 2 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 1.15 | 1 | 1 | 1 | 16.0336 | 6.7486 | 3.1178 | -5.2616 | 90.5368 | 97.733 | -5.2654 | 0.9436 | 0.9761 | 0.5572 | 0.9797 | 0.6376 | 0.4218 | structures/63_SAMT_II260824212126692975121a_complex.pdb |
63_SAMT_II260824212126692990297a | 39 | 2 | quinoline | CC(C)C1CC[NH+](CCc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)CC1 | CC(C)C1CC[NH+](CCc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)CC1 | -14.1 | 0.4147 | 77.9 | 4.0969 | 454.638 | 4.1702 | 46.43 | 0.6079 | 2 | 2 | 5 | 34 | 3 | 0.4667 | 1 | O=C1NCC2(CC2)c2cc(-c3cc(CC[NH+]4CCCCC4)nc4ccccc34)ccc21 | 11 | ARG95;ILE96;PHE175;PRO177;ILE191;VAL192;ASP202;PHE203;LEU245;LEU246;TYR249 | 11 | 2 | 8 | 0 | 1 | 0 | 1 | 0 | 1 | 0.86 | 1 | 1 | 1 | 14.5581 | 5.5033 | 1.5737 | -3.5191 | 64.4071 | 78.0354 | -5.2893 | 0.9466 | 0.3641 | 0.4816 | 0.0264 | 0.2719 | 0.3423 | structures/63_SAMT_II260824212126692990297a_complex.pdb |
63_SAMT_II2608242121266929103001a | 40 | 2 | quinoline | Cn1cc(-c2nnc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)o2)nn1 | Cn1cc(-c2nnc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)o2)nn1 | -14 | 0.4118 | 76 | 3.4784 | 449.474 | 3.5223 | 111.62 | 0.4485 | 1 | 7 | 3 | 34 | 5 | 0.2 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4nnc(-c5c[nH]nn5)o4)nc4ccccc34)ccc21 | 7 | ARG95;ILE191;VAL192;ASP202;PHE203;LEU246;TYR249 | 11 | 7 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 1.41 | 1 | 1 | 1 | 18.1726 | 8.8917 | 2.2945 | -5.1454 | 46.8228 | 98.011 | -5.1371 | 0.6037 | 0.3065 | 0.0309 | 0.9968 | 0.8799 | 0.6978 | structures/63_SAMT_II2608242121266929103001a_complex.pdb |
63_SAMT_II2608242121266929107822a | 41 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc(-c5ccn[nH]5)s4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc(-c5ccn[nH]5)s4)nc4ccccc34)ccc21 | -14 | 0.4242 | 76.6 | 3.3588 | 448.551 | 5.7954 | 70.67 | 0.3667 | 2 | 4 | 3 | 33 | 5 | 0.1481 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc(-c5ccn[nH]5)s4)nc4ccccc34)ccc21 | 7 | ARG95;ILE191;PHE203;SER244;LEU245;LEU246;TYR249 | 11 | 5 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 1.09 | 1 | 1 | 1 | 18.6384 | 11.2681 | 3.3164 | -5.4038 | 91.1382 | 99.6679 | -5.1739 | 0.8875 | 0.9055 | 0.5157 | 0.9634 | 0.7199 | 0.6045 | structures/63_SAMT_II2608242121266929107822a_complex.pdb |
63_SAMT_II2608242121266929108074a | 42 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc(-c5cn[nH]c5)o4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc(-c5cn[nH]c5)o4)nc4ccccc34)ccc21 | -14 | 0.4242 | 77.6 | 3.387 | 432.483 | 5.3269 | 83.81 | 0.4038 | 2 | 4 | 3 | 33 | 5 | 0.1481 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc(-c5cn[nH]c5)o4)nc4ccccc34)ccc21 | 9 | ARG95;ILE191;VAL192;ASP202;PHE203;SER244;LEU245;LEU246;TYR249 | 12 | 5 | 5 | 1 | 1 | 0 | 1 | 1 | 1 | 1.1 | 1 | 1 | 1 | 13.4984 | 4.9547 | 3.4183 | -5.5883 | 98.225 | 100.1655 | -5.0784 | 0.9012 | 0.9121 | 0.5435 | 0.9691 | 0.5683 | 0.4636 | structures/63_SAMT_II2608242121266929108074a_complex.pdb |
63_SAMT_II2608242121266929113002a | 43 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4cnn(-c5cccnc5)c4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4cnn(-c5cccnc5)c4)nc4ccccc34)ccc21 | -14 | 0.4118 | 74.4 | 3.2408 | 443.51 | 4.9245 | 72.7 | 0.4294 | 1 | 4 | 3 | 34 | 5 | 0.1429 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4cnn(-c5cccnc5)c4)nc4ccccc34)ccc21 | 6 | ARG95;ILE191;PHE203;SER244;LEU246;TYR249 | 9 | 4 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 1.4 | 1 | 1 | 1 | 22.4068 | 13.508 | 3.2709 | -5.3104 | 72.2196 | 98.7864 | -5.1163 | 0.9402 | 0.9508 | 0.3368 | 0.9856 | 0.6233 | 0.6166 | structures/63_SAMT_II2608242121266929113002a_complex.pdb |
63_SAMT_II2608242121266929116392a | 44 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4cnn(-c5cncnc5)n4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4cnn(-c5cncnc5)n4)nc4ccccc34)ccc21 | -14 | 0.4118 | 75.9 | 3.5185 | 445.486 | 3.7145 | 98.48 | 0.4546 | 1 | 6 | 3 | 34 | 5 | 0.1538 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4cnn(-c5cncnc5)n4)nc4ccccc34)ccc21 | 7 | ARG95;ILE191;ASP202;PHE203;SER244;LEU246;TYR249 | 11 | 6 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 1.29 | 1 | 1 | 1 | 24.691 | 17.5569 | 2.7722 | -5.2758 | 55.0536 | 97.5771 | -5.2829 | 0.9254 | 0.9618 | 0.1477 | 0.9966 | 0.3657 | 0.4961 | structures/63_SAMT_II2608242121266929116392a_complex.pdb |
63_SAMT_II2608242121266929116554a | 45 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(C4CCN(c5cccnc5)C4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc([C@@H]4CCN(c5cccnc5)C4)nc4ccccc34)ccc21 | -14 | 0.4118 | 73.9 | 3.6807 | 446.554 | 5.0657 | 58.12 | 0.4776 | 1 | 4 | 3 | 34 | 4 | 0.2759 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(C4CCN(c5cccnc5)C4)nc4ccccc34)ccc21 | 7 | ARG95;PHE175;ILE191;PHE203;SER244;LEU246;TYR249 | 10 | 4 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 1.26 | 1 | 1 | 1 | 23.3504 | 10.7887 | 3.4543 | -5.3099 | 57.4432 | 98.3871 | -5.0161 | 0.9544 | 0.9671 | 0.5573 | 0.8782 | 0.4823 | 0.8585 | structures/63_SAMT_II2608242121266929116554a_complex.pdb |
63_SAMT_II260824212126692915681a | 46 | 2 | quinoline | Cc1ccc(-c2ccn(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)n2)s1 | Cc1ccc(-c2ccn(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)n2)s1 | -14 | 0.4118 | 76.1 | 3.3744 | 462.578 | 5.8994 | 59.81 | 0.3632 | 1 | 4 | 3 | 34 | 5 | 0.1786 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-n4ccc(-c5cccs5)n4)nc4ccccc34)ccc21 | 7 | PRO177;ILE191;ASP202;PHE203;LEU245;LEU246;TYR249 | 8 | 3 | 5 | 0 | 0 | 0 | 1 | 0 | 0 | 1.34 | 1 | 1 | 1 | 40.9974 | 25.6985 | 3.6382 | -5.6388 | 84.9894 | 100.6812 | -5.0788 | 0.8588 | 0.6675 | 0.1848 | 0.9684 | 0.7747 | 0.7104 | structures/63_SAMT_II260824212126692915681a_complex.pdb |
63_SAMT_II260824212126692924016a | 47 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4ncc(-c5nn[nH]n5)o4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ncc(-c5nn[nH]n5)o4)nc4ccccc34)ccc21 | -14 | 0.4242 | 75.5 | 3.5057 | 435.447 | 3.5119 | 122.48 | 0.4445 | 2 | 7 | 3 | 33 | 5 | 0.1667 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ncc(-c5nn[nH]n5)o4)nc4ccccc34)ccc21 | 5 | ARG95;ILE191;PHE203;LEU246;TYR249 | 11 | 6 | 3 | 2 | 0 | 0 | 1 | 1 | 0 | 1.2 | 1 | 1 | 1 | 0.3285 | -1.2353 | 0.8433 | -5.1448 | 50.6558 | 98.871 | -5.4846 | 0.5928 | 0.4095 | 0.047 | 0.9962 | 0.6651 | 0.4622 | structures/63_SAMT_II260824212126692924016a_complex.pdb |
63_SAMT_II260824212126692934988a | 48 | 2 | quinoline | NC(N)=[NH+]c1cccc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)c1 | NC(N)=[NH+]c1cccc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)c1 | -14 | 0.4242 | 78.1 | 3.7046 | 434.523 | 2.3293 | 108 | 0.2932 | 4 | 2 | 3 | 33 | 4 | 0.1481 | 1 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccccc4)nc4ccccc34)ccc21 | 8 | ARG95;SER173;ILE191;PHE203;SER244;LEU245;LEU246;TYR249 | 9 | 5 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 0.39 | 1 | 1 | 1 | 5.5822 | -14.6377 | 1.5594 | -3.9886 | 84.3701 | 84.1465 | -5.9525 | 0.8705 | 0.2841 | 0.3299 | 0.7833 | 0.6781 | 0.501 | structures/63_SAMT_II260824212126692934988a_complex.pdb |
63_SAMT_II260824212126692941790a | 49 | 2 | quinoline | CONC(=O)c1cccc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)c1 | CONC(=O)c1cccc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)c1 | -14 | 0.4118 | 77 | 3.1189 | 449.51 | 4.635 | 80.32 | 0.4452 | 2 | 4 | 4 | 34 | 4 | 0.1786 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccccc4)nc4ccccc34)ccc21 | 6 | ILE191;ASP202;PHE203;LEU245;LEU246;TYR249 | 8 | 3 | 4 | 1 | 0 | 0 | 1 | 1 | 0 | 1.11 | 1 | 1 | 1 | 17.989 | 14.2075 | 3.0993 | -5.5035 | 72.2843 | 98.6913 | -4.976 | 0.785 | 0.3132 | 0.0727 | 0.9797 | 0.9122 | 0.7235 | structures/63_SAMT_II260824212126692941790a_complex.pdb |
63_SAMT_II260824212126692946968a | 50 | 2 | quinoline | Cc1ncc2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)cc2n1 | Cc1ncc2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)cc2n1 | -14 | 0.4118 | 74.3 | 3.1984 | 442.522 | 5.5954 | 67.77 | 0.3867 | 1 | 4 | 2 | 34 | 5 | 0.1724 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5cncnc5c4)nc4ccccc34)ccc21 | 5 | ARG95;ILE191;PHE203;LEU246;TYR249 | 5 | 2 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 1.59 | 1 | 1 | 1 | 14.3392 | 7.2876 | 3.1342 | -5.0874 | 72.1877 | 98.565 | -5.1662 | 0.9096 | 0.6679 | 0.1513 | 0.9779 | 0.8751 | 0.7498 | structures/63_SAMT_II260824212126692946968a_complex.pdb |
63_SAMT_II260824212126692949742a | 51 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(C[NH2+]C4CCOC45CCCC5)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(C[NH2+][C@H]4CCOC45CCCC5)nc4ccccc34)ccc21 | -14 | 0.4118 | 76.8 | 4.7188 | 454.594 | 3.8419 | 67.83 | 0.6295 | 2 | 3 | 4 | 34 | 3 | 0.4483 | 1 | O=C1NCC2(CC2)c2cc(-c3cc(C[NH2+]C4CCOC45CCCC5)nc4ccccc34)ccc21 | 7 | ARG95;PHE175;ILE191;ASP202;PHE203;LEU246;TYR249 | 9 | 3 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 0.79 | 1 | 1 | 1 | 17.2676 | 9.6147 | 1.968 | -3.9578 | 31.0403 | 84.7007 | -5.266 | 0.9533 | 0.6013 | 0.2897 | 0.0247 | 0.2609 | 0.3824 | structures/63_SAMT_II260824212126692949742a_complex.pdb |
63_SAMT_II260824212126692953919a | 52 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccnc([NH2+]C5CC5)c4Cl)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccnc([NH2+]C5CC5)c4Cl)nc4ccccc34)ccc21 | -14 | 0.4118 | 74.6 | 3.8891 | 467.98 | 4.7495 | 71.49 | 0.4547 | 2 | 3 | 4 | 34 | 4 | 0.25 | 1 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccnc([NH2+]C5CC5)c4)nc4ccccc34)ccc21 | 10 | GLY172;SER173;CYS174;PHE175;ILE191;ASP202;PHE203;SER244;LEU246;TYR249 | 12 | 5 | 4 | 1 | 0 | 2 | 1 | 1 | 0 | 1.04 | 1 | 1 | 1 | 23.1083 | 11.9179 | 3.1286 | -5.2924 | 73.801 | 99.1843 | -5.1265 | 0.9179 | 0.6633 | 0.3785 | 0.5107 | 0.7692 | 0.4663 | structures/63_SAMT_II260824212126692953919a_complex.pdb |
63_SAMT_II260824212126692959721a | 53 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(C4CC(c5ccccc5)CO4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc([C@H]4C[C@@H](c5ccccc5)CO4)nc4ccccc34)ccc21 | -14 | 0.4118 | 75 | 4.0249 | 446.55 | 5.922 | 51.22 | 0.4249 | 1 | 3 | 3 | 34 | 4 | 0.2667 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(C4CC(c5ccccc5)CO4)nc4ccccc34)ccc21 | 9 | ARG95;PHE175;PRO177;ILE191;VAL192;ASP202;PHE203;LEU246;TYR249 | 11 | 3 | 6 | 1 | 1 | 0 | 1 | 1 | 1 | 1.2 | 1 | 1 | 1 | 27.3044 | 16.0671 | 3.7538 | -5.602 | 62.6641 | 100.9831 | -4.9753 | 0.8961 | 0.6454 | 0.1656 | 0.9043 | 0.8097 | 0.882 | structures/63_SAMT_II260824212126692959721a_complex.pdb |
63_SAMT_II260824212126692961168a | 54 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(CCC4Cc5ccccc54)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(CC[C@H]4Cc5ccccc54)nc4ccccc34)ccc21 | -14 | 0.4242 | 66.2 | 3.6592 | 430.551 | 5.9493 | 41.99 | 0.4347 | 1 | 2 | 4 | 33 | 4 | 0.2667 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(CCC4Cc5ccccc54)nc4ccccc34)ccc21 | 6 | ILE191;VAL192;ASP202;PHE203;LEU246;TYR249 | 8 | 3 | 4 | 1 | 0 | 0 | 1 | 1 | 0 | 3.7 | 1 | 1 | 0.44 | 38.5849 | 30.4638 | 3.9793 | -5.8769 | 61.701 | 102.3857 | -4.935 | 0.9088 | 0.7851 | 0.3054 | 0.8384 | 0.7048 | 0.924 | structures/63_SAMT_II260824212126692961168a_complex.pdb |
63_SAMT_II260824212126692964601a | 55 | 2 | quinoline | Nc1[nH]nc2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)cc12 | Nc1[nH]nc2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)cc12 | -14 | 0.4242 | 77.2 | 3.303 | 431.499 | 4.8023 | 96.69 | 0.3739 | 3 | 4 | 2 | 33 | 5 | 0.1481 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5n[nH]cc5c4)nc4ccccc34)ccc21 | 9 | ARG95;GLY172;SER173;ILE191;ASP202;PHE203;LEU245;LEU246;TYR249 | 9 | 5 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 0.77 | 1 | 1 | 1 | 7.4499 | -2.7546 | 2.9234 | -5.3715 | 104.3973 | 98.5802 | -5.4086 | 0.9008 | 0.6973 | 0.2919 | 0.9665 | 0.7629 | 0.4368 | structures/63_SAMT_II260824212126692964601a_complex.pdb |
63_SAMT_II260824212126692965550a | 56 | 2 | quinoline | [NH3+]C1CC(c2cccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)c2)C1 | [NH3+][C@H]1C[C@@H](c2cccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)c2)C1 | -14 | 0.4118 | 78.8 | 3.4814 | 446.574 | 4.8317 | 69.63 | 0.4732 | 2 | 2 | 3 | 34 | 4 | 0.2667 | 1 | O=C1NCC2(CC2)c2cc(-c3cc(-c4cccc(C5CCC5)c4)nc4ccccc34)ccc21 | 7 | PHE175;ILE191;ASP202;PHE203;LEU245;LEU246;TYR249 | 8 | 2 | 5 | 1 | 0 | 0 | 1 | 1 | 0 | 0.57 | 1 | 1 | 1 | 4.8893 | -7.3394 | 2.8843 | -4.8824 | 83.1741 | 97.3274 | -5.1482 | 0.8687 | 0.274 | 0.3286 | 0.172 | 0.5165 | 0.4239 | structures/63_SAMT_II260824212126692965550a_complex.pdb |
63_SAMT_II260824212126692970781a | 57 | 2 | quinoline | Cc1cc(-c2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)[nH]2)n[nH]1 | Cc1cc(-c2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)[nH]2)n[nH]1 | -14 | 0.4118 | 79.4 | 3.5227 | 445.526 | 5.3704 | 86.46 | 0.3489 | 3 | 3 | 3 | 34 | 5 | 0.1786 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc(-c5cc[nH]n5)[nH]4)nc4ccccc34)ccc21 | 9 | ARG95;PRO177;ILE191;ASP202;PHE203;SER244;LEU245;LEU246;TYR249 | 12 | 6 | 5 | 0 | 1 | 0 | 1 | 0 | 1 | 0.75 | 1 | 1 | 1 | 16.2004 | 3.3312 | 3.237 | -5.4391 | 103.8132 | 99.4525 | -5.3588 | 0.8747 | 0.6988 | 0.1772 | 0.9752 | 0.6651 | 0.5444 | structures/63_SAMT_II260824212126692970781a_complex.pdb |
63_SAMT_II260824212126692977550a | 58 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4noc(-c5cn[nH]c5)n4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4noc(-c5cn[nH]c5)n4)nc4ccccc34)ccc21 | -14 | 0.4242 | 75 | 3.4339 | 434.459 | 4.1169 | 109.59 | 0.4421 | 2 | 6 | 3 | 33 | 5 | 0.16 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4noc(-c5cn[nH]c5)n4)nc4ccccc34)ccc21 | 7 | ARG95;ILE191;ASP202;PHE203;SER244;LEU246;TYR249 | 12 | 6 | 3 | 2 | 1 | 0 | 1 | 1 | 1 | 1.35 | 1 | 1 | 1 | 16.1591 | 8.9176 | 2.8942 | -5.7323 | 68.3878 | 100.1498 | -5.0929 | 0.8431 | 0.7512 | 0.0961 | 0.9968 | 0.6969 | 0.4411 | structures/63_SAMT_II260824212126692977550a_complex.pdb |
63_SAMT_II260824212126692989154a | 59 | 2 | quinoline | Cc1ncc2c(C)c(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)[nH]c2n1 | Cc1ncc2c(C)c(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)[nH]c2n1 | -14 | 0.4118 | 73.8 | 3.481 | 445.526 | 5.2319 | 83.56 | 0.3896 | 2 | 4 | 2 | 34 | 5 | 0.2143 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4cc5cncnc5[nH]4)nc4ccccc34)ccc21 | 7 | ARG95;GLY172;ILE191;ASP202;PHE203;LEU246;TYR249 | 7 | 4 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 1.32 | 1 | 1 | 1 | 22.6737 | 9.6529 | 3.2207 | -5.2222 | 74.1544 | 98.5628 | -5.1656 | 0.8934 | 0.6334 | 0.0673 | 0.9851 | 0.8444 | 0.7406 | structures/63_SAMT_II260824212126692989154a_complex.pdb |
63_SAMT_II260824212126692992339a | 60 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc(C[NH2+]CC5CC5)o4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc(C[NH2+]CC5CC5)o4)nc4ccccc34)ccc21 | -14 | 0.4118 | 69.3 | 3.8329 | 450.562 | 4.4102 | 71.74 | 0.4571 | 2 | 3 | 6 | 34 | 4 | 0.3103 | 1 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc(C[NH2+]CC5CC5)o4)nc4ccccc34)ccc21 | 7 | ILE191;ASP202;PHE203;LEU245;LEU246;TYR249;PRO278 | 10 | 4 | 5 | 1 | 0 | 0 | 1 | 1 | 0 | 2.2 | 1 | 1 | 0.89 | 10.806 | 2.7367 | 2.4779 | -4.3663 | 67.3798 | 92.0109 | -5.0741 | 0.9616 | 0.6449 | 0.5773 | 0.082 | 0.5529 | 0.4005 | structures/63_SAMT_II260824212126692992339a_complex.pdb |
63_SAMT_II260824212126692992397a | 61 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5ncc(=O)[nH]c5n4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5ncc(=O)[nH]c5n4)nc4ccccc34)ccc21 | -14 | 0.4118 | 75.8 | 3.4132 | 445.482 | 3.9753 | 100.63 | 0.4282 | 2 | 5 | 2 | 34 | 5 | 0.1481 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5ncc(=O)[nH]c5n4)nc4ccccc34)ccc21 | 8 | ARG95;GLY172;ILE191;ASP202;PHE203;LEU245;LEU246;TYR249 | 10 | 5 | 4 | 1 | 0 | 0 | 1 | 1 | 0 | 1.28 | 1 | 1 | 1 | 14.2822 | 14.1465 | 2.763 | -5.7285 | 64.6234 | 99.9984 | -5.2631 | 0.7354 | 0.3324 | 0.0347 | 0.9972 | 0.6865 | 0.4948 | structures/63_SAMT_II260824212126692992397a_complex.pdb |
63_SAMT_II260824212126692994324a | 62 | 2 | quinoline | [NH3+]C1CCc2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)cc21 | [NH3+][C@@H]1CCc2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)cc21 | -14 | 0.4242 | 73.9 | 3.9524 | 432.547 | 4.573 | 69.63 | 0.487 | 2 | 2 | 2 | 33 | 4 | 0.2414 | 1 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5c(c4)CCC5)nc4ccccc34)ccc21 | 7 | GLY172;ILE191;PHE203;SER244;LEU245;LEU246;TYR249 | 8 | 4 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 1.19 | 1 | 1 | 1 | 11.1753 | 0.0782 | 2.8353 | -4.6313 | 78.3039 | 95.7005 | -5.1503 | 0.8413 | 0.2078 | 0.256 | 0.1353 | 0.5889 | 0.3793 | structures/63_SAMT_II260824212126692994324a_complex.pdb |
63_SAMT_II260824212126692998209a | 63 | 2 | quinoline | O=C1CCc2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)nc2N1 | O=C1CCc2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)nc2N1 | -14 | 0.4118 | 74.8 | 3.3442 | 446.51 | 4.6235 | 83.98 | 0.4705 | 2 | 4 | 2 | 34 | 4 | 0.2143 | 0 | O=C1CCc2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)nc2N1 | 7 | GLY172;ILE191;ASP202;PHE203;LEU245;LEU246;TYR249 | 7 | 3 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 1.08 | 1 | 1 | 1 | 12.0794 | 8.8377 | 3.0224 | -5.4982 | 65.7116 | 99.0262 | -4.9907 | 0.7549 | 0.3112 | 0.0635 | 0.9806 | 0.7193 | 0.6058 | structures/63_SAMT_II260824212126692998209a_complex.pdb |
63_SAMT_II260824212126692902710b | 64 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4nc([O-])c(-c5nn[nH]n5)s4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4nc([O-])c(-c5nn[nH]n5)s4)nc4ccccc34)ccc21 | -13.9 | 0.4088 | 76.4 | 3.7739 | 466.506 | 3.054 | 132.4 | 0.4175 | 2 | 8 | 3 | 34 | 5 | 0.1667 | -1 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ncc(-c5nn[nH]n5)s4)nc4ccccc34)ccc21 | 6 | ARG95;ILE191;PHE203;SER244;LEU246;TYR249 | 10 | 5 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 0.66 | 1 | 1 | 1 | -0.0897 | -2.3313 | 0.1103 | -4.7086 | 52.7792 | 97.2429 | -5.5583 | 0.5247 | 0.3956 | 0.0347 | 0.9972 | 0.7757 | 0.3886 | structures/63_SAMT_II260824212126692902710b_complex.pdb |
63_SAMT_II260824212126692908045a | 65 | 2 | quinoline | NC(=[NH2+])c1cc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)ccn1 | NC(=[NH2+])c1cc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)ccn1 | -13.9 | 0.4344 | 74.6 | 3.4967 | 420.496 | 2.2032 | 106.49 | 0.3489 | 3 | 3 | 3 | 32 | 4 | 0.1538 | 1 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccncc4)nc4ccccc34)ccc21 | 7 | GLY172;ILE191;ASP202;PHE203;SER244;LEU246;TYR249 | 8 | 5 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0.98 | 1 | 1 | 1 | 15.2954 | -14.2776 | 1.3825 | -3.7971 | 54.062 | 80.7663 | -5.9107 | 0.7937 | 0.2663 | 0.3166 | 0.6913 | 0.6718 | 0.5111 | structures/63_SAMT_II260824212126692908045a_complex.pdb |
63_SAMT_II260824212126692908696a | 66 | 2 | quinoline | Nc1nc2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)nc2[nH]1 | Nc1nc2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)nc2[nH]1 | -13.9 | 0.4212 | 72.1 | 3.3802 | 432.487 | 4.1973 | 109.58 | 0.3873 | 3 | 5 | 2 | 33 | 5 | 0.1538 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5nc[nH]c5n4)nc4ccccc34)ccc21 | 7 | ARG95;GLY172;ILE191;PHE203;SER244;LEU246;TYR249 | 9 | 6 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 1.18 | 1 | 1 | 1 | 8.394 | -3.5292 | 2.6329 | -5.2303 | 79.3857 | 97.1224 | -5.4289 | 0.8504 | 0.4066 | 0.0783 | 0.9912 | 0.7681 | 0.3939 | structures/63_SAMT_II260824212126692908696a_complex.pdb |
63_SAMT_II2608242121266929108361a | 67 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4csc(-c5nn[nH]n5)c4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4csc(-c5nn[nH]n5)c4)nc4ccccc34)ccc21 | -13.9 | 0.4212 | 75.6 | 3.4415 | 450.527 | 4.5854 | 96.45 | 0.4192 | 2 | 6 | 3 | 33 | 5 | 0.16 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4csc(-c5nn[nH]n5)c4)nc4ccccc34)ccc21 | 6 | ARG95;ILE191;PHE203;SER244;LEU246;TYR249 | 12 | 7 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 1.1 | 1 | 1 | 1 | 5.7219 | 1.7529 | 1.5321 | -5.2988 | 62.7735 | 100.6816 | -5.488 | 0.7662 | 0.5655 | 0.1549 | 0.9839 | 0.8234 | 0.5203 | structures/63_SAMT_II2608242121266929108361a_complex.pdb |
63_SAMT_II2608242121266929115116a | 68 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccnc(-c5cn[nH]c5)c4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccnc(-c5cn[nH]c5)c4)nc4ccccc34)ccc21 | -13.9 | 0.4088 | 75.9 | 3.3164 | 443.51 | 5.1289 | 83.56 | 0.405 | 2 | 4 | 3 | 34 | 5 | 0.1429 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccnc(-c5cn[nH]c5)c4)nc4ccccc34)ccc21 | 6 | ARG95;ILE191;ASP202;PHE203;LEU246;TYR249 | 8 | 3 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 1.01 | 1 | 1 | 1 | 10.8495 | 2.2898 | 3.0452 | -5.2788 | 94.2793 | 98.2223 | -5.2589 | 0.9058 | 0.8583 | 0.4069 | 0.9821 | 0.5647 | 0.4073 | structures/63_SAMT_II2608242121266929115116a_complex.pdb |
63_SAMT_II2608242121266929121217a | 69 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4noc(-c5ccno5)n4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4noc(-c5ccno5)n4)nc4ccccc34)ccc21 | -13.9 | 0.4212 | 73.3 | 3.4319 | 435.443 | 4.3818 | 106.94 | 0.448 | 1 | 7 | 3 | 33 | 5 | 0.16 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4noc(-c5ccno5)n4)nc4ccccc34)ccc21 | 5 | ARG95;ILE191;PHE203;LEU246;TYR249 | 10 | 5 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 1.63 | 1 | 1 | 1 | 24.3049 | 16.892 | 3.1122 | -5.8573 | 59.5503 | 101.1829 | -4.854 | 0.8205 | 0.6173 | 0.0795 | 0.9966 | 0.8765 | 0.6518 | structures/63_SAMT_II2608242121266929121217a_complex.pdb |
63_SAMT_II260824212126692918288a | 70 | 2 | quinoline | Cn1cc(-c2csc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)n2)cn1 | Cn1cc(-c2csc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)n2)cn1 | -13.9 | 0.4088 | 75.7 | 3.3199 | 463.566 | 5.2008 | 72.7 | 0.3991 | 1 | 5 | 3 | 34 | 5 | 0.1852 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4nc(-c5cn[nH]c5)cs4)nc4ccccc34)ccc21 | 7 | ARG95;ILE191;ASP202;PHE203;SER244;LEU246;TYR249 | 8 | 5 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 1.1 | 1 | 1 | 1 | 25.5613 | 15.2564 | 3.2093 | -4.9695 | 73.5708 | 97.9206 | -5.1739 | 0.8723 | 0.7444 | 0.0902 | 0.9934 | 0.8582 | 0.607 | structures/63_SAMT_II260824212126692918288a_complex.pdb |
63_SAMT_II260824212126692922007a | 71 | 2 | quinoline | NC1=[NH+]c2cc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)ccc2CN1 | NC1=[NH+]c2cc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)ccc2CN1 | -13.9 | 0.4088 | 76.8 | 3.8704 | 446.534 | 2.4738 | 94.01 | 0.3806 | 4 | 4 | 2 | 34 | 4 | 0.1786 | 1 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5c(c4)[NH+]=CNC5)nc4ccccc34)ccc21 | 9 | ARG95;GLY172;SER173;ILE191;ASP202;PHE203;LEU245;LEU246;TYR249 | 10 | 6 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 0.52 | 1 | 1 | 1 | 6.4131 | -26.2615 | 1.2761 | -4.0326 | 81.5834 | 84.6845 | -6.0974 | 0.89 | 0.281 | 0.3885 | 0.589 | 0.7732 | 0.5061 | structures/63_SAMT_II260824212126692922007a_complex.pdb |
63_SAMT_II260824212126692935177a | 72 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4cncc([NH2+]C5CC5)c4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4cncc([NH2+]C5CC5)c4)nc4ccccc34)ccc21 | -13.9 | 0.4212 | 76.3 | 3.857 | 433.535 | 4.0961 | 71.49 | 0.5091 | 2 | 3 | 4 | 33 | 4 | 0.25 | 1 | O=C1NCC2(CC2)c2cc(-c3cc(-c4cncc([NH2+]C5CC5)c4)nc4ccccc34)ccc21 | 8 | GLY172;PHE175;ILE191;ASP202;PHE203;SER244;LEU246;TYR249 | 9 | 4 | 4 | 1 | 0 | 0 | 1 | 1 | 0 | 1.15 | 1 | 1 | 1 | 6.0994 | -2.5283 | 2.2208 | -4.4958 | 77.5616 | 92.1532 | -5.4584 | 0.9592 | 0.915 | 0.5131 | 0.7051 | 0.5112 | 0.3707 | structures/63_SAMT_II260824212126692935177a_complex.pdb |
63_SAMT_II260824212126692935321a | 73 | 2 | quinoline | CCCNc1cc(C)nc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)n1 | CCCNc1cc(C)nc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)n1 | -13.9 | 0.4088 | 74.5 | 3.2651 | 449.558 | 5.2641 | 79.8 | 0.4342 | 2 | 5 | 5 | 34 | 4 | 0.2857 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ncccn4)nc4ccccc34)ccc21 | 9 | GLY172;PHE175;PRO177;ILE191;ASP202;PHE203;LEU245;LEU246;TYR249 | 10 | 3 | 6 | 1 | 0 | 0 | 1 | 1 | 0 | 1.22 | 1 | 1 | 1 | 38.0597 | 23.588 | 3.4837 | -5.3194 | 71.7024 | 99.3356 | -5.0715 | 0.9391 | 0.6671 | 0.1778 | 0.9777 | 0.803 | 0.7074 | structures/63_SAMT_II260824212126692935321a_complex.pdb |
63_SAMT_II260824212126692936701a | 74 | 2 | quinoline | CCNC(=O)NCCCc1cc(-c2ccc3c(c2)C2(CC2)CNC3=O)c2ccccc2n1 | CCNC(=O)NCCCc1cc(-c2ccc3c(c2)C2(CC2)CNC3=O)c2ccccc2n1 | -13.9 | 0.4344 | 78 | 3.1537 | 428.536 | 3.9285 | 83.12 | 0.5204 | 3 | 3 | 6 | 32 | 3 | 0.3462 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4ccccc34)ccc21 | 9 | PRO177;PHE178;ILE191;VAL192;ASP202;PHE203;SER244;LEU246;TYR249 | 10 | 4 | 6 | 0 | 0 | 0 | 1 | 0 | 0 | 0.72 | 1 | 1 | 1 | 21.9033 | 15.982 | 2.387 | -4.1824 | 33.6798 | 89.7931 | -5.2439 | 0.8784 | 0.6691 | 0.3712 | 0.8306 | 0.7584 | 0.8579 | structures/63_SAMT_II260824212126692936701a_complex.pdb |
63_SAMT_II260824212126692941646b | 75 | 2 | quinoline | Cc1cc2c(=O)nc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)[nH]c2[nH]1 | Cc1cc2c(=O)nc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)[nH]c2[nH]1 | -13.9 | 0.4088 | 75.2 | 3.5292 | 447.498 | 4.2168 | 103.53 | 0.377 | 3 | 4 | 2 | 34 | 5 | 0.1852 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4nc(=O)c5cc[nH]c5[nH]4)nc4ccccc34)ccc21 | 6 | GLY172;ILE191;PHE203;LEU245;LEU246;TYR249 | 7 | 3 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 1.1 | 1 | 1 | 1 | 10.4569 | -0.3528 | 2.5417 | -5.7182 | 86.7289 | 99.2702 | -5.4934 | 0.8099 | 0.5077 | 0.0576 | 0.9921 | 0.6955 | 0.4745 | structures/63_SAMT_II260824212126692941646b_complex.pdb |
63_SAMT_II260824212126692944341a | 76 | 2 | quinoline | NC(=[NH2+])N=c1cc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)cc[nH]1 | NC(=[NH2+])N=c1cc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)cc[nH]1 | -13.9 | 0.4212 | 76.1 | 3.8684 | 435.511 | 1.6464 | 121.75 | 0.2828 | 4 | 2 | 2 | 33 | 4 | 0.1538 | 1 | N=c1cc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)cc[nH]1 | 5 | ILE191;PHE203;SER244;LEU246;TYR249 | 7 | 4 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0.83 | 1 | 1 | 1 | 12.8398 | -22.3899 | 0.9098 | -3.5283 | 59.5946 | 75.1535 | -6.2902 | 0.8524 | 0.35 | 0.376 | 0.7675 | 0.7988 | 0.4543 | structures/63_SAMT_II260824212126692944341a_complex.pdb |
63_SAMT_II260824212126692951126a | 77 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-n4cnc(-c5cn[nH]c5)c4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-n4cnc(-c5cn[nH]c5)c4)nc4ccccc34)ccc21 | -13.9 | 0.4212 | 74.2 | 3.508 | 432.487 | 4.2526 | 88.49 | 0.4461 | 2 | 4 | 3 | 33 | 5 | 0.1538 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-n4cnc(-c5cn[nH]c5)c4)nc4ccccc34)ccc21 | 7 | ARG95;ILE191;ASP202;PHE203;SER244;LEU246;TYR249 | 11 | 6 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 1.37 | 1 | 1 | 1 | 15.6008 | 7.9303 | 3.0002 | -5.2892 | 74.6686 | 97.9353 | -5.2951 | 0.8974 | 0.9131 | 0.3146 | 0.9878 | 0.526 | 0.3514 | structures/63_SAMT_II260824212126692951126a_complex.pdb |
63_SAMT_II260824212126692955903a | 78 | 2 | quinoline | Nc1n[nH]c2c(Cl)cc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)cc12 | Nc1n[nH]c2c(Cl)cc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)cc12 | -13.9 | 0.4088 | 72.2 | 3.3947 | 465.944 | 5.4557 | 96.69 | 0.3224 | 3 | 4 | 2 | 34 | 5 | 0.1481 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5[nH]ncc5c4)nc4ccccc34)ccc21 | 7 | ARG95;GLY172;SER173;ILE191;PHE203;LEU246;TYR249 | 8 | 5 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 1.11 | 1 | 1 | 1 | 12.1097 | -5.5952 | 3.3657 | -5.7873 | 122.3534 | 100.393 | -5.1931 | 0.8837 | 0.6858 | 0.2886 | 0.9723 | 0.7309 | 0.4579 | structures/63_SAMT_II260824212126692955903a_complex.pdb |
63_SAMT_II260824212126692956062a | 79 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4nnc(-c5cnco5)o4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4nnc(-c5cnco5)o4)nc4ccccc34)ccc21 | -13.9 | 0.4212 | 74.8 | 3.4509 | 435.443 | 4.3818 | 106.94 | 0.448 | 1 | 7 | 3 | 33 | 5 | 0.16 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4nnc(-c5cnco5)o4)nc4ccccc34)ccc21 | 7 | ARG95;ILE191;ASP202;PHE203;SER244;LEU246;TYR249 | 10 | 5 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 1.35 | 1 | 1 | 1 | 18.4975 | 14.8051 | 2.7108 | -5.3609 | 48.2492 | 99.552 | -4.9596 | 0.8335 | 0.8575 | 0.1413 | 0.9946 | 0.61 | 0.6163 | structures/63_SAMT_II260824212126692956062a_complex.pdb |
63_SAMT_II260824212126692961653a | 80 | 2 | quinoline | CNc1nc2cc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)ccc2[nH]1 | CNc1nc2cc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)ccc2[nH]1 | -13.9 | 0.4088 | 76.1 | 3.2769 | 445.526 | 5.2618 | 82.7 | 0.3537 | 3 | 4 | 3 | 34 | 5 | 0.1786 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5[nH]cnc5c4)nc4ccccc34)ccc21 | 6 | ARG95;ILE191;ASP202;PHE203;LEU246;TYR249 | 8 | 5 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 1.03 | 1 | 1 | 1 | 9.6161 | -1.4914 | 2.9294 | -5.3888 | 98.1477 | 99.2627 | -5.3762 | 0.912 | 0.5962 | 0.3747 | 0.964 | 0.8526 | 0.5367 | structures/63_SAMT_II260824212126692961653a_complex.pdb |
63_SAMT_II260824212126692967504a | 81 | 2 | quinoline | CCc1nc2cc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)cnc2[nH]1 | CCc1nc2cc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)cnc2[nH]1 | -13.9 | 0.4088 | 75.9 | 3.381 | 445.526 | 5.1775 | 83.56 | 0.4009 | 2 | 4 | 3 | 34 | 5 | 0.2143 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4cnc5[nH]cnc5c4)nc4ccccc34)ccc21 | 7 | ARG95;PRO177;ILE191;ASP202;PHE203;LEU246;TYR249 | 7 | 3 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 0.98 | 1 | 1 | 1 | 17.1323 | 2.4836 | 3.162 | -5.3637 | 83.002 | 99.5895 | -5.2738 | 0.8856 | 0.7374 | 0.1179 | 0.9879 | 0.747 | 0.5766 | structures/63_SAMT_II260824212126692967504a_complex.pdb |
63_SAMT_II260824212126692978619a | 82 | 2 | quinoline | NC(=[NH2+])c1cc(Br)cc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)c1 | NC(=[NH2+])c1cc(Br)cc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)c1 | -13.9 | 0.4212 | 74.5 | 3.5225 | 498.404 | 3.5707 | 93.6 | 0.298 | 3 | 2 | 3 | 33 | 4 | 0.1481 | 1 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccccc4)nc4ccccc34)ccc21 | 9 | GLY172;SER173;ILE191;ASP202;PHE203;SER244;LEU245;LEU246;TYR249 | 10 | 6 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 0.81 | 1 | 1 | 1 | 6.214 | -18.7111 | 2.2068 | -4.2768 | 102.6576 | 91.837 | -5.6108 | 0.8916 | 0.4111 | 0.514 | 0.7132 | 0.7046 | 0.6172 | structures/63_SAMT_II260824212126692978619a_complex.pdb |
63_SAMT_II2608242113216051128033a | 83 | 1+2 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Nc5ncnc6[nH]cc(Br)c56)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Nc5ncnc6[nH]cc(Br)c56)cc34)ccc21 | -13.8 | 0.4182 | 80.5 | 3.8105 | 500.36 | 4.7823 | 111.38 | 0.285 | 4 | 5 | 3 | 33 | 5 | 0.1667 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Nc5ncnc6[nH]ccc56)cc34)ccc21 | 8 | ARG95;VAL171;GLY172;ILE191;ASP202;PHE203;LEU246;TYR249 | 11 | 5 | 3 | 1 | 1 | 1 | 1 | 1 | 1 | 0.38 | 1 | 1 | 1 | 16.9015 | -3.9484 | 3.2589 | -5.544 | 146.4463 | 96.861 | -5.4383 | 0.8701 | 0.9074 | 0.3698 | 0.9837 | 0.7919 | 0.2409 | structures/63_SAMT_II2608242113216051128033a_complex.pdb |
63_SAMT_II260824212126692900350a | 84 | 2 | quinoline | CC(C)c1nnc(CNc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)o1 | CC(C)c1nnc(CNc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)o1 | -13.8 | 0.4182 | 77.9 | 3.3526 | 439.519 | 4.7953 | 92.94 | 0.4642 | 2 | 6 | 5 | 33 | 4 | 0.3077 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(NCc4nnco4)nc4ccccc34)ccc21 | 7 | ARG95;PHE175;ILE191;ASP202;PHE203;LEU246;TYR249 | 7 | 3 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 1.12 | 1 | 1 | 1 | 35.3452 | 26.4617 | 3.2738 | -5.1475 | 41.5056 | 99.8377 | -5.1164 | 0.8882 | 0.8063 | 0.1352 | 0.956 | 0.843 | 0.8321 | structures/63_SAMT_II260824212126692900350a_complex.pdb |
63_SAMT_II260824212126692905048a | 85 | 2 | quinoline | C=Cc1ccc(CNc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)cc1 | C=Cc1ccc(CNc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)cc1 | -13.8 | 0.4182 | 79.1 | 3.1329 | 431.539 | 5.9319 | 54.02 | 0.4116 | 2 | 3 | 5 | 33 | 4 | 0.1724 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(NCc4ccccc4)nc4ccccc34)ccc21 | 10 | ARG95;PHE175;PRO177;ILE191;VAL192;ASP202;PHE203;LEU245;LEU246;TYR249 | 10 | 2 | 7 | 0 | 1 | 0 | 1 | 0 | 1 | 0.88 | 1 | 1 | 1 | 53.2666 | 41.2393 | 3.9945 | -6.0622 | 74.3636 | 103.4523 | -5.0956 | 0.8967 | 0.6295 | 0.4369 | 0.8696 | 0.7848 | 0.7738 | structures/63_SAMT_II260824212126692905048a_complex.pdb |
63_SAMT_II260824212126692906422a | 86 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(C4C[NH2+]CC4C(=O)NC4CC4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc([C@H]4C[NH2+]C[C@@H]4C(=O)NC4CC4)nc4ccccc34)ccc21 | -13.8 | 0.4059 | 67.4 | 4.5893 | 453.566 | 2.2322 | 87.7 | 0.5662 | 3 | 3 | 4 | 34 | 3 | 0.3929 | 1 | O=C1NCC2(CC2)c2cc(-c3cc(C4C[NH2+]CC4C(=O)NC4CC4)nc4ccccc34)ccc21 | 6 | ILE191;VAL192;ASP202;PHE203;LEU246;TYR249 | 8 | 3 | 4 | 1 | 0 | 0 | 1 | 1 | 0 | 1.89 | 1 | 1 | 0.89 | 1.9295 | -20.8157 | 1.777 | -3.8482 | 44.2902 | 82.1599 | -5.4182 | 0.9176 | 0.7688 | 0.3437 | 0.0717 | 0.4158 | 0.3751 | structures/63_SAMT_II260824212126692906422a_complex.pdb |
63_SAMT_II260824212126692908720a | 87 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccn(Cc5nn[nH]n5)c4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccn(Cc5nn[nH]n5)c4)nc4ccccc34)ccc21 | -13.8 | 0.4059 | 74 | 3.5131 | 447.502 | 3.7067 | 101.38 | 0.4374 | 2 | 5 | 4 | 34 | 5 | 0.1923 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccn(Cc5nn[nH]n5)c4)nc4ccccc34)ccc21 | 6 | ARG95;SER173;ILE191;PHE203;LEU246;TYR249 | 9 | 5 | 3 | 1 | 0 | 0 | 1 | 1 | 0 | 1.32 | 1 | 1 | 1 | -1.4735 | -2.2555 | 0.9133 | -4.8295 | 39.4675 | 95.9666 | -5.7806 | 0.7027 | 0.729 | 0.0996 | 0.9715 | 0.5852 | 0.5276 | structures/63_SAMT_II260824212126692908720a_complex.pdb |
63_SAMT_II260824212126692919923a | 88 | 2 | quinoline | NC(=O)c1c(F)ccc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)c1Cl | NC(=O)c1c(F)ccc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)c1Cl | -13.8 | 0.4059 | 77 | 3.2657 | 471.919 | 5.2352 | 85.08 | 0.4285 | 2 | 3 | 3 | 34 | 4 | 0.1481 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccccc4)nc4ccccc34)ccc21 | 9 | ARG95;GLY172;ILE191;ASP202;PHE203;SER244;LEU245;LEU246;TYR249 | 9 | 5 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 0.9 | 1 | 1 | 1 | 30.4731 | 24.1783 | 3.2989 | -5.7604 | 66.5307 | 99.4448 | -4.8237 | 0.6848 | 0.3643 | 0.0683 | 0.9628 | 0.6878 | 0.5741 | structures/63_SAMT_II260824212126692919923a_complex.pdb |
63_SAMT_II260824212126692927012a | 89 | 2 | quinoline | NC(=[NH2+])N=c1nc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)cc[nH]1 | NC(=[NH2+])N=c1nc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)cc[nH]1 | -13.8 | 0.4182 | 76.1 | 3.9484 | 436.499 | 1.0414 | 134.64 | 0.2758 | 4 | 3 | 2 | 33 | 4 | 0.16 | 1 | N=c1nc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)cc[nH]1 | 6 | ILE191;ASP202;PHE203;SER244;LEU246;TYR249 | 7 | 4 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0.84 | 1 | 1 | 1 | 19.0387 | -16.5175 | 0.835 | -3.3653 | 40.7458 | 73.2989 | -6.2661 | 0.7978 | 0.2624 | 0.2726 | 0.8143 | 0.736 | 0.3825 | structures/63_SAMT_II260824212126692927012a_complex.pdb |
63_SAMT_II260824212126692929694a | 90 | 2 | quinoline | CC([NH3+])c1ccc(CNc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)cc1 | C[C@H]([NH3+])c1ccc(CNc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)cc1 | -13.8 | 0.4059 | 79 | 3.845 | 449.578 | 4.5918 | 81.66 | 0.4167 | 3 | 3 | 5 | 34 | 4 | 0.2414 | 1 | O=C1NCC2(CC2)c2cc(-c3cc(NCc4ccccc4)nc4ccccc34)ccc21 | 10 | ARG95;ILE96;PHE175;PRO177;ILE191;ASP202;PHE203;LEU245;LEU246;TYR249 | 11 | 3 | 7 | 0 | 1 | 0 | 1 | 0 | 1 | 0.71 | 1 | 1 | 1 | 26.786 | 14.1237 | 2.9835 | -4.5521 | 72.3585 | 95.3266 | -5.3354 | 0.892 | 0.3449 | 0.5164 | 0.1321 | 0.5849 | 0.3335 | structures/63_SAMT_II260824212126692929694a_complex.pdb |
63_SAMT_II260824212126692945251a | 91 | 2 | quinoline | Cc1ncc2c(Cl)c(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)[nH]c2n1 | Cc1ncc2c(Cl)c(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)[nH]c2n1 | -13.8 | 0.4059 | 76 | 3.5601 | 465.944 | 5.5769 | 83.56 | 0.3564 | 2 | 4 | 2 | 34 | 5 | 0.1852 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4cc5cncnc5[nH]4)nc4ccccc34)ccc21 | 7 | ARG95;GLY172;ILE191;ASP202;PHE203;LEU246;TYR249 | 8 | 5 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 1.07 | 1 | 1 | 1 | 21.2802 | 12.5065 | 3.2422 | -5.3822 | 84.2284 | 99.2722 | -5.122 | 0.8645 | 0.5325 | 0.0646 | 0.9895 | 0.8417 | 0.6485 | structures/63_SAMT_II260824212126692945251a_complex.pdb |
63_SAMT_II260824212126692946960a | 92 | 2 | quinoline | Cc1nc2cc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)cc(C)c2[nH]1 | Cc1nc2cc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)cc(C)c2[nH]1 | -13.8 | 0.4059 | 73.5 | 3.3353 | 444.538 | 5.8369 | 70.67 | 0.3595 | 2 | 3 | 2 | 34 | 5 | 0.2069 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5[nH]cnc5c4)nc4ccccc34)ccc21 | 5 | ILE191;PHE203;LEU245;LEU246;TYR249 | 5 | 1 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 1.47 | 1 | 1 | 1 | 18.9345 | 1.6192 | 3.3777 | -5.3449 | 81.6261 | 100.1606 | -5.1486 | 0.8928 | 0.5216 | 0.151 | 0.9653 | 0.8831 | 0.7771 | structures/63_SAMT_II260824212126692946960a_complex.pdb |
63_SAMT_II260824212126692957556a | 93 | 2 | quinoline | CNC(NCCCCc1cc(-c2ccc3c(c2)C2(CC2)CNC3=O)c2ccccc2n1)=[NH+]C | CNC(NCCCCc1cc(-c2ccc3c(c2)C2(CC2)CNC3=O)c2ccccc2n1)=[NH+]C | -13.8 | 0.4182 | 77.9 | 3.7812 | 442.587 | 1.8749 | 80.02 | 0.267 | 4 | 2 | 6 | 33 | 3 | 0.3704 | 1 | O=C1NCC2(CC2)c2cc(-c3ccnc4ccccc34)ccc21 | 6 | ILE191;ASP202;PHE203;SER244;LEU246;TYR249 | 7 | 4 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0.65 | 1 | 1 | 1 | 21.9778 | -6.7483 | 0.0279 | -2.7406 | 22.3913 | 61.7888 | -6.5842 | 0.8391 | 0.3201 | 0.5495 | 0.1469 | 0.4053 | 0.4576 | structures/63_SAMT_II260824212126692957556a_complex.pdb |
63_SAMT_II260824212126692963137a | 94 | 2 | quinoline | Nc1cc2c(N)cc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)cc2[nH]1 | Nc1cc2c(N)cc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)cc2[nH]1 | -13.8 | 0.4059 | 74.3 | 3.4319 | 445.526 | 4.9895 | 109.82 | 0.287 | 4 | 4 | 2 | 34 | 5 | 0.1429 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5cc[nH]c5c4)nc4ccccc34)ccc21 | 8 | GLY172;ILE191;ASP202;PHE203;SER244;LEU245;LEU246;TYR249 | 8 | 4 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | -2.8241 | -12.5207 | 2.6081 | -5.4441 | 123.2118 | 97.5227 | -5.4461 | 0.9299 | 0.6991 | 0.3173 | 0.9795 | 0.883 | 0.4355 | structures/63_SAMT_II260824212126692963137a_complex.pdb |
63_SAMT_II260824212126692963654a | 95 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(CNc4ccc5ocnc5c4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(CNc4ccc5ocnc5c4)nc4ccccc34)ccc21 | -13.8 | 0.4059 | 78.7 | 3.3464 | 446.51 | 5.4301 | 80.05 | 0.3848 | 2 | 5 | 4 | 34 | 5 | 0.1786 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(CNc4ccc5ocnc5c4)nc4ccccc34)ccc21 | 7 | ARG95;PHE175;ILE191;ASP202;PHE203;LEU246;TYR249 | 8 | 2 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 0.83 | 1 | 1 | 1 | 25.8867 | 18.408 | 3.4952 | -5.3791 | 83.6934 | 99.8414 | -5.1336 | 0.9502 | 0.957 | 0.6479 | 0.9327 | 0.7193 | 0.7993 | structures/63_SAMT_II260824212126692963654a_complex.pdb |
63_SAMT_II260824212126692970167a | 96 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4[nH]nc(-c5nn[nH]n5)c4F)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4[nH]nc(-c5nn[nH]n5)c4F)nc4ccccc34)ccc21 | -13.8 | 0.4059 | 76.4 | 3.6254 | 452.453 | 3.3861 | 125.13 | 0.3854 | 3 | 6 | 3 | 34 | 5 | 0.1667 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4cc(-c5nn[nH]n5)n[nH]4)nc4ccccc34)ccc21 | 6 | ARG95;ILE191;ASP202;PHE203;LEU246;TYR249 | 10 | 5 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 0.88 | 1 | 1 | 1 | 0.4837 | -7.1537 | 0.8984 | -5.1852 | 59.4609 | 97.839 | -5.5454 | 0.4427 | 0.3049 | 0.0478 | 0.9907 | 0.5534 | 0.3872 | structures/63_SAMT_II260824212126692970167a_complex.pdb |
63_SAMT_II260824212126692972757a | 97 | 2 | quinoline | Cc1ccc(CNc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)c(C)n1 | Cc1ccc(CNc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)c(C)n1 | -13.8 | 0.4182 | 75.4 | 3.2113 | 434.543 | 5.3007 | 66.91 | 0.4574 | 2 | 4 | 4 | 33 | 4 | 0.25 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(NCc4cccnc4)nc4ccccc34)ccc21 | 8 | ARG95;ILE191;VAL192;ASP202;PHE203;LEU245;LEU246;TYR249 | 10 | 5 | 5 | 0 | 0 | 0 | 1 | 0 | 0 | 1.23 | 1 | 1 | 1 | 39.9168 | 29.5815 | 3.5515 | -5.0228 | 60.9084 | 98.7911 | -5.1687 | 0.9712 | 0.8722 | 0.4856 | 0.8923 | 0.919 | 0.92 | structures/63_SAMT_II260824212126692972757a_complex.pdb |
63_SAMT_II260824212126692974486a | 98 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-n4cc(-c5cnccn5)cn4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-n4cc(-c5cnccn5)cn4)nc4ccccc34)ccc21 | -13.8 | 0.4059 | 74.5 | 3.3775 | 444.498 | 4.3195 | 85.59 | 0.448 | 1 | 5 | 3 | 34 | 5 | 0.1481 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-n4cc(-c5cnccn5)cn4)nc4ccccc34)ccc21 | 7 | ARG95;ILE191;ASP202;PHE203;SER244;LEU246;TYR249 | 11 | 6 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 1.41 | 1 | 1 | 1 | 22.7528 | 13.2311 | 3.0389 | -5.0956 | 61.4303 | 97.1659 | -5.2296 | 0.9139 | 0.9643 | 0.1939 | 0.9919 | 0.4154 | 0.5638 | structures/63_SAMT_II260824212126692974486a_complex.pdb |
63_SAMT_II260824212126692977101a | 99 | 2 | quinoline | CC(C)CC(=O)n1cc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)cn1 | CC(C)CC(=O)n1cc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)cn1 | -13.8 | 0.4059 | 77.5 | 3.4064 | 450.542 | 5.2266 | 76.88 | 0.4621 | 1 | 4 | 4 | 34 | 4 | 0.2857 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4cn[nH]c4)nc4ccccc34)ccc21 | 8 | PHE175;PRO177;ILE191;VAL192;ASP202;PHE203;LEU246;TYR249 | 8 | 2 | 6 | 0 | 0 | 0 | 1 | 0 | 0 | 1.04 | 1 | 1 | 1 | 40.4505 | 24.4991 | 3.6932 | -5.7989 | 60.9405 | 101.3445 | -4.898 | 0.8367 | 0.5643 | 0.0734 | 0.983 | 0.6411 | 0.715 | structures/63_SAMT_II260824212126692977101a_complex.pdb |
63_SAMT_II260824212126692979846a | 100 | 2 | quinoline | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5[nH]c(=O)[nH]c5n4)nc4ccccc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5[nH]c(=O)[nH]c5n4)nc4ccccc34)ccc21 | -13.8 | 0.4182 | 74.2 | 3.3511 | 433.471 | 3.9084 | 103.53 | 0.3927 | 3 | 4 | 2 | 33 | 5 | 0.1538 | 0 | O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5[nH]c(=O)[nH]c5n4)nc4ccccc34)ccc21 | 6 | ILE191;ASP202;PHE203;LEU245;LEU246;TYR249 | 7 | 2 | 4 | 1 | 0 | 0 | 1 | 1 | 0 | 1.29 | 1 | 1 | 1 | 6.8605 | 6.7577 | 2.6887 | -5.7317 | 72.9845 | 99.0075 | -5.2813 | 0.6875 | 0.2226 | 0.0472 | 0.9932 | 0.6713 | 0.4035 | structures/63_SAMT_II260824212126692979846a_complex.pdb |
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