Ligand |
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| Ligand Name: Boc-D(OMe)-Fmk | ||
| Canonical SMILES: COC(=O)C[C@@H](C(=O)C)NC(=O)OC(C)(C)C | ||
| Standard InChI: InChI=1S/C11H19NO5/c1-7(13)8(6-9(14)16-5)12-10(15)17-11(2,3)4/h8H,6H2,1-5H3,(H,12,15)/t8-/m0/s1 | ||
| HET Code: DZE | PubChem: 46937089 | |
| DrugBank: DB07696 | ChEMBL: CHEMBL1232425 | |
| Molecular Formula: C11H19NO5 | Mol. Weight: 245.12633 | logP: 1.0318 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 4 | TPSA: 81.7 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 163 | A | 24.26 | 11.49 | Ketone |  |
Binding Affinity |
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