Ligand |
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| Ligand Name: N-[2-(bromoacetylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide | ||
| Canonical SMILES: CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)CBr | ||
| Standard InChI: InChI=1S/C13H25BrN3O8P/c1-13(2,8-25-26(22,23)24)11(20)12(21)17-4-3-9(18)15-5-6-16-10(19)7-14/h11,20H,3-8H2,1-2H3,(H,15,18)(H,16,19)(H,17,21)(H2,22,23,24)/t11-/m0/s1 | ||
| HET Code: 9EF | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C13H25BrN3O8P | Mol. Weight: 461.05627 | logP: -1.3836 |
| HBD: 6 | HBA: 6 | |
| #Rotatable Bonds: 12 | TPSA: 174.29 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 86 | A | 10.54 | 13.67 | Halomethyl Carbonyl |  |
Binding Affinity |
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