Traditional Chinese medicine | MolId | MolName | Target | PDB | Affinity (kcal/mol) | Center | Size | ||||
---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | x | y | z | ||||||
Turkish gall | MOL000513 | Gallic acid | TNF | 6RMJ | − 6.8 | − 1.641 | 65.631 | 127.508 | 40 | 40 | 40 |
IL1β | 5I1B | − 5.2 | 11.308 | 13.79 | 2.447 | 62 | 40 | 40 | |||
TLR4 | 2Z66 | − 6.8 | − 25.107 | − 20.278 | 27.945 | 46 | 60 | 126 | |||
Alb | 1AO6 | − 6.1 | 28.423 | 8.392 | 23.263 | 40 | 46 | 46 | |||
Turkish gall | MOL001002 | Ellagic acid | TNF | 6RMJ | − 9.1 | − 1.641 | 65.631 | 127.508 | 40 | 40 | 40 |
IL1β | 5I1B | − 7.0 | 11.308 | 13.79 | 2.447 | 62 | 40 | 40 | |||
TLR4 | 2Z66 | − 8.7 | − 25.107 | − 20.278 | 27.945 | 46 | 60 | 126 | |||
Alb | 1AO6 | − 8.5 | 28.423 | 8.392 | 23.263 | 40 | 46 | 46 | |||
Comfrey | C016101 | Shikonin | TNF | 6RMJ | − 7.8 | − 1.641 | 65.631 | 127.508 | 40 | 40 | 40 |
IL1β | 5I1B | − 7.1 | 11.308 | 13.79 | 2.447 | 62 | 40 | 40 | |||
TLR4 | 2Z66 | − 8.9 | − 25.107 | − 20.278 | 27.945 | 46 | 60 | 126 | |||
Alb | 1AO6 | − 8.5 | 28.423 | 8.392 | 23.263 | 40 | 46 | 46 |