Ligand |
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| Ligand Name: (4-bromophenyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]carbamate | ||
| Canonical SMILES: CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(Br)cc1 | ||
| Standard InChI: InChI=1S/C20H29BrN2O4/c1-4-5-6-17(12-24)22-19(25)18(11-14(2)3)23-20(26)27-13-15-7-9-16(21)10-8-15/h7-10,12,14,17-18H,4-6,11,13H2,1-3H3,(H,22,25)(H,23,26)/t17-,18-/m0/s1 | ||
| HET Code: MYE | PubChem: 5288867 | |
| DrugBank: DB04234 | ChEMBL: CHEMBL1234554 | |
| Molecular Formula: C20H29BrN2O4 | Mol. Weight: 440.13107 | logP: 3.9639 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 11 | TPSA: 84.5 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 25 | A | 14.18 | 12.94 | Aldehyde |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 0.25 nM |
| BindingDB | IC50 : 0.25 nM |