Ligand |
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| Ligand Name: N-[(benzyloxy)carbonyl]-L-valyl-N-[(1S)-1-(carboxymethyl)-3-fluoro-2-oxopropyl]-L-alaninamide | ||
| Canonical SMILES: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)CF | ||
| Standard InChI: InChI=1S/C21H28FN3O7/c1-12(2)18(25-21(31)32-11-14-7-5-4-6-8-14)20(30)23-13(3)19(29)24-15(9-17(27)28)16(26)10-22/h4-8,12-13,15,18H,9-11H2,1-3H3,(H,23,30)(H,24,29)(H,25,31)(H,27,28)/t13-,15-,18-/m0/s1 | ||
| HET Code: CF0 | PubChem: 5497171 | |
| DrugBank: DB07744 | ChEMBL: CHEMBL205821 | |
| Molecular Formula: C21H28FN3O7 | Mol. Weight: 453.19113 | logP: 0.9402 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 12 | TPSA: 150.9 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 215 | A | 0.36 | 8.73 | Halomethyl Carbonyl |  |
Binding Affinity |
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