Ligand | Binding affinity (kcal/mol) | Mode | rmsd/ub | rmsd/lb |
---|---|---|---|---|
5a | −9.5 | 0 | 0 | 0 |
5a | −9.5 | 1 | 7.294 | 2.981 |
5a | −9.4 | 2 | 8.366 | 3.478 |
5b | −9.4 | 0 | 0 | 0 |
5b | −9.4 | 1 | 8.305 | 3.3 |
5b | −9.4 | 2 | 7.025 | 3.268 |
5c | −9.2 | 0 | 0 | 0 |
5c | −9 | 1 | 6.477 | 3.593 |
5c | −9 | 2 | 8.947 | 4.176 |
5d | −9.8 | 0 | 0 | 0 |
5d | −9.5 | 1 | 8.682 | 2.897 |
5d | −9.5 | 2 | 6.742 | 3.731 |
5e | −9.4 | 0 | 0 | 0 |
5e | −9.4 | 1 | 8.741 | 4.258 |
5e | −9.3 | 2 | 7.866 | 4.377 |
5f | −9.2 | 0 | 0 | 0 |
5f | −8.9 | 1 | 8.67 | 4.143 |
5f | −8.8 | 2 | 6.344 | 3.617 |
SCH28080 | −7.7 | 0 | 0 | 0 |
SCH28080 | −7.7 | 1 | 1.855 | 1.386 |
SCH28080 | −7.6 | 2 | 2.239 | 1.821 |
Omeprazole | −7.7 | 0 | 0 | 0 |
Omeprazole | −7.7 | 1 | 7.939 | 2.578 |
Omeprazole | −7.6 | 2 | 2.229 | 1.456 |
SA | −7.8 | 0 | 0 | 0 |
SA | −7.2 | 1 | 3.942 | 2.388 |
SA | −7 | 2 | 10.687 | 8.036 |
SC | −7.7 | 0 | 0 | 0 |
SC | −7.4 | 1 | 7.333 | 2.091 |
SC | −7.3 | 2 | 11.516 | 9.22 |