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Information
Total protein and ligand
Number of protein conformations: 6
Protein conformation
Number of ligand
c2_thrombin
31
c5_thrombin
15
c1_thrombin
8
c6_thrombin
14
c3_thrombin
12
c0_thrombin
6
Total Ligand: 86
Ligands
Most active ligand
| Ligand | Activity | Score |
|---|---|---|
| C_73 | -8.48 | -9.654 |
Less active ligand
| Ligand | Activity | Score |
|---|---|---|
| C_72 | -4.36 | -5.954 |
Best correlation
| Protein Conformation | Ligand | pIC50 [µM] | Docking energy [kcal/mol] |
|---|---|---|---|
| c2_thrombin | C_73 | -8.48 | -9.654 |
| c2_thrombin | C_3 | -8.3 | -9.816 |
| c5_thrombin | C_1 | -8.38 | -8.593 |
| c2_thrombin | C_2 | -8.37 | -8.689 |
| c1_thrombin | C_4 | -8.21 | -10.414 |
| c2_thrombin | C_5 | -8.13 | -7.565 |
| c2_thrombin | C_6 | -8.06 | -9.509 |
| c6_thrombin | C_74 | -7.89 | -9.369 |
| c6_thrombin | C_8 | -7.8 | -9.232 |
| c2_thrombin | C_7 | -7.85 | -9.192 |
| c2_thrombin | C_9 | -7.77 | -9.43 |
| c6_thrombin | C_10 | -7.74 | -8.622 |
| c5_thrombin | C_11 | -7.72 | -8.876 |
| c3_thrombin | C_12 | -7.68 | -8.862 |
| c1_thrombin | C_13 | -7.64 | -9.009 |
| c2_thrombin | C_14 | -7.59 | -9.022 |
| c5_thrombin | C_15 | -7.59 | -8.472 |
| c0_thrombin | C_75 | -7.59 | -8.257 |
| c6_thrombin | C_76 | -7.52 | -8.985 |
| c2_thrombin | C_16 | -7.49 | -8.493 |
| c3_thrombin | C_17 | -7.47 | -8.261 |
| c2_thrombin | C_77 | -7.44 | -8.443 |
| c2_thrombin | C_18 | -7.43 | -9.257 |
| c6_thrombin | C_19 | -7.43 | -8.465 |
| c2_thrombin | C_21 | -7.38 | -8.827 |
| c2_thrombin | C_20 | -7.38 | -8.749 |
| c2_thrombin | C_78 | -7.28 | -8.477 |
| c5_thrombin | C_22 | -7.24 | -8.858 |
| c2_thrombin | C_23 | -7.23 | -8.264 |
| c5_thrombin | C_24 | -7.19 | -8.582 |
| c2_thrombin | C_79 | -7.16 | -8.613 |
| c6_thrombin | C_25 | -7.12 | -8.409 |
| c2_thrombin | C_26 | -7.05 | -8.54 |
| c2_thrombin | C_27 | -7.02 | -8.473 |
| c1_thrombin | C_28 | -6.96 | -8.347 |
| c3_thrombin | C_29 | -6.92 | -8.349 |
| c2_thrombin | C_30 | -6.92 | -8.169 |
| c3_thrombin | C_31 | -6.92 | -8.127 |
| c2_thrombin | C_34 | -6.8 | -8.145 |
| c2_thrombin | C_33 | -6.82 | -8.213 |
| c2_thrombin | C_32 | -6.82 | -7.717 |
| c3_thrombin | C_36 | -6.7 | -7.922 |
| c2_thrombin | C_80 | -6.77 | -8.152 |
| c6_thrombin | C_35 | -6.74 | -8.608 |
| c5_thrombin | C_37 | -6.68 | -8.018 |
| c5_thrombin | C_39 | -6.64 | -8.453 |
| c1_thrombin | C_38 | -6.64 | -7.956 |
| c6_thrombin | C_40 | -6.59 | -7.967 |
| c6_thrombin | C_81 | -6.59 | -7.573 |
| c0_thrombin | C_82 | -6.55 | -8.021 |
| c3_thrombin | C_42 | -6.55 | -7.881 |
| c2_thrombin | C_41 | -6.55 | -7.731 |
| c0_thrombin | C_83 | -6.52 | -7.724 |
| c0_thrombin | C_43 | -6.49 | -7.957 |
| c0_thrombin | C_45 | -6.47 | -7.796 |
| c5_thrombin | C_44 | -6.47 | -7.52 |
| c3_thrombin | C_46 | -6.46 | -7.767 |
| c2_thrombin | C_47 | -6.38 | -7.236 |
| c3_thrombin | C_48 | -6.3 | -7.605 |
| c5_thrombin | C_49 | -6.29 | -7.708 |
| c2_thrombin | C_84 | -6.28 | -7.535 |
| c6_thrombin | C_85 | -6.28 | -7.481 |
| c6_thrombin | C_50 | -6.24 | -7.686 |
| c6_thrombin | C_52 | -6.18 | -7.542 |
| c3_thrombin | C_86 | -6.15 | -7.453 |
| c2_thrombin | C_54 | -6.05 | -9.518 |
| c2_thrombin | C_55 | -5.96 | -7.093 |
| c1_thrombin | C_56 | -5.92 | -7.214 |
| c5_thrombin | C_57 | -5.74 | -8.816 |
| c5_thrombin | C_58 | -5.68 | -7.291 |
| c3_thrombin | C_59 | -5.64 | -6.27 |
| c2_thrombin | C_60 | -5.54 | -6.72 |
| c6_thrombin | C_61 | -5.51 | -7.051 |
| c5_thrombin | C_62 | -5.51 | -6.762 |
| c3_thrombin | C_87 | -5.42 | -6.252 |
| c2_thrombin | C_63 | -5.24 | -6.332 |
| c2_thrombin | C_64 | -5.21 | -6.219 |
| c1_thrombin | C_65 | -5.14 | -6.304 |
| c1_thrombin | C_66 | -4.89 | -5.928 |
| c5_thrombin | C_67 | -4.82 | -7.279 |
| c5_thrombin | C_68 | -4.77 | -5.872 |
| c0_thrombin | C_88 | -4.74 | -5.73 |
| c3_thrombin | C_69 | -4.57 | -5.922 |
| c6_thrombin | C_70 | -4.52 | -6.137 |
| c1_thrombin | C_71 | -4.46 | -6.971 |
| c5_thrombin | C_72 | -4.36 | -5.954 |
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