Attributes
UniProt ID
Protein Name
Beta-secretase 1
Ligand Name
(3S,4S,5R)-3-(4-amino-3-{[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy}-5-fluorobenzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide
DrugBank ID
None
PDB Ligand Accession
ChEMBL ID
n/a
PubChem ID
n/a
InChIKey
UJZFSYZNJMWXJO-NJONLQHESA-N
SMILES
CCOCC(C(F)(F)F)Oc1cc(cc(c1N)F)CC2CS(=O)(=O)CC(C2O)NCc3cccc(c3)C(C)(C)C
Drug Action
No data available
Affinity Metrics
No affinity data available
3D Structure
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Structure: 4D89
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Color Legend
Unassigned regionsLigand / hetero atomse4d89A2e4d89A3
ECOD domains from experimental PDB structures interacting with ligand BXD
| UniProt | DrugBank | PDB Ligand | PDB ID | ECOD Domain | Range Definition |
|---|---|---|---|---|---|
| P56817 | n/a | BXD | 4d89 | e4d89A2 | A:232-433 |
| P56817 | n/a | BXD | 4d89 | e4d89A3 | A:46-231 |
| P56817 | n/a | BXD | 4d8c | e4d8cA2 | A:173-374 |
| P56817 | n/a | BXD | 4d8c | e4d8cA3 | A:-2-172 |
| P56817 | n/a | BXD | 4d8c | e4d8cB2 | B:173-374 |
| P56817 | n/a | BXD | 4d8c | e4d8cB3 | B:-2-172 |
| P56817 | n/a | BXD | 4d8c | e4d8cC2 | C:177-378 |
| P56817 | n/a | BXD | 4d8c | e4d8cC3 | C:-2-176 |