Results of compounds docking in SARS-CoV-targets. Compounds with better docking scores than the co-crystallized ligand are shown in bold. The best compounds are shown in italic and presented in the images.
| # | 6LU7 | 6W4H, nsp16 | 6VW1 | 6M0J |
|---|---|---|---|---|
| No. | Mpro | Methyl-transferase | Human ACE2 | RBD-COV-2-S protein |
| AV-4 | −6.9 | −7.4 | −5.9 | −6.2 |
| AV-5 | −8.4 | −7.6 | −6.5 | −6.7 |
| AV-7 | −7.5 | −8.2 | −7.0 | −6.7 |
| AV-9 | −6.6 | −8.1 | −5.9 | −6.4 |
| AV-10 | −6.8 | −7.9 | −5.9 | −6.3 |
| AV-11 | −7.2 | −8.1 | −7.2 | −6.6 |
| AV-16 | −7.5 | −8.8 | −6.1 | −6.9 |
| AV-18 | −7.6 | −7.4 | −6.7 | −5.6 |
| AV-20 | −7.5 | −7.8 | −6.1 | −6.6 |
| AV-21 | −7.7 | −7.1 | −5.9 | −6.3 |
| AV-25 | −7.1 | −7.8 | −6.1 | −6.0 |
| AV-29 | −7.5 | −9.2 | −6.4 | −6.7 |
| AV-30 | −7.6 | −7.8 | −6.9 | −6.8 |
| AV-32 | −8.2 | −7.2 | −5.7 | −6.6 |
| AV-33 | −7.9 | −7.2 | −5.7 | −6.9 |
| AV-34 | −8.0 | −7.1 | −5.6 | −6.9 |
| AV-35 | −7.0 | −7.6 | −8.0 | −6.2 |
| AV-36 | −6.2 | −6.4 | −5.7 | −5.9 |
| AV-37 | −8.2 | −7.3 | −5.4 | −7.3 |
| AV-38 | −7.8 | −7.2 | −5.2 | −6.5 |
| AV-41 | −7.6 | −7.8 | −5.9 | −6.7 |
| AV-52 | −8.5 | −8.8 | −6.6 | −7.2 |
| AV-53 | −8.8 | −7.9 | −6.8 | −7.3 |
| AV-64 | −6.8 | −7.8 | −6.1 | −6.2 |
| AV-65 | −6.7 | −7.3 | −6.4 | −5.9 |
| AV-66 | −7.6 | −8.3 | −6.7 | −6.7 |
| AV-67 | −7.9 | −8.3 | −6.4 | −6.8 |
| AV-78 | −7.0 | −7.5 | −5.7 | −6.1 |
| C-6 | −6.4 | −8.0 | −5.8 | −5.8 |
| C-7 | −7.7 | −7.6 | −6.2 | −6.4 |
| C-8 | −5.9 | −6.6 | −5.8 | −5.4 |
| C-9 | −7.4 | −7.6 | −5.7 | −6.1 |
| C-11 | −7.9 | −7.8 | −6.2 | −6.5 |
| C-21 | −7.1 | −7.6 | −5.7 | −6.6 |
| C-33 | −8.1 | −9.1 | −6.6 | −7.2 |
| C-34 | −7.5 | −8.8 | −6.2 | −6.7 |
| C-36 | −7.6 | −8.9 | −6.5 | −7.0 |
| C-37 | −7.4 | −8.4 | −7.4 | −6.5 |
| C-40 | −8.1 | −9.0 | −6.8 | −7.1 |
| C-44 | −7.8 | −8.8 | −6.5 | −6.9 |
| C-45 | −7.4 | −9.1 | −6.8 | −7.1 |
| C-47 | −7.7 | −9.0 | −7.7 | −6.9 |
| C-48 | −7.8 | −9.1 | −7.2 | −7.0 |
| C-49 | −8.4 | −9.8 | −6.6 | −8.2 |
| C-50 | −7.3 | −8.0 | −7.9 | −6.5 |
| C-52 | −8.5 | −9.1 | −6.7 | −6.9 |
| C-53 | −7.8 | −8.5 | −8.0 | −6.8 |
| C-56 | −8.4 | −8.2 | −5.5 | −7.1 |
| C-59 | −6.5 | −6.9 | −5.8 | −5.9 |
| C-73 | −6.9 | −7.5 | −5.4 | −6.0 |
| C-74 | −8.4 | −8.2 | −5.6 | −6.4 |
| C-75 | −8.3 | −8.2 | −5.2 | −6.2 |
| C-82 | −7.0 | −7.1 | −5.9 | −5.8 |
| C-87 | −8.2 | −7.9 | −6.4 | −6.6 |
| C-88 | −8.7 | −8.1 | −6.2 | −6.6 |
| C-89 | −8.2 | −8.2 | −5.1 | −6.2 |
| C-93 | −8.2 | −8.5 | −6.2 | −7.1 |
| C-97 | −8.7 | −9.1 | −6.9 | −6.8 |
| C-98 | −8.0 | −8.5 | −6.8 | −6.8 |
| C-99 | −7.4 | −7.7 | −5.9 | −6.6 |
| C-101 | −8.4 | −8.7 | −6.2 | −6.8 |
| C-102 | −8.4 | −8.0 | −6.6 | −7.5 |
| C-103 | −7.5 | −8.2 | −7.3 | −6.8 |
| C-104 | −8.3 | −8.5 | −6.3 | −6.8 |
| C-105 | −7.6 | −7.6 | −6.1 | −6.2 |
| C-107 | −6.5 | −6.4 | −6.3 | −5.6 |
| C-111 | −6.4 | −7.2 | −6.9 | −6.1 |
| C-115 | −6.8 | −7.5 | −6.9 | −6.2 |
| C-116 | −6.7 | −7.5 | −7.0 | −6.1 |
| C-129 | −6.8 | −7.2 | −6.7 | −6.0 |
| C-133 | −7.3 | −8.2 | −7.3 | −6.3 |
| C-134 | −6.1 | −6.5 | −5.9 | −5.7 |
| C-135 | −6.7 | −7.2 | −5.2 | −5.5 |
| C-136 | −6.5 | −7.0 | −6.5 | −5.7 |
| −7.9 (N3) | −8.2 (SAM) | — | — |