Ligand |
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| Ligand Name: benzyl N-[(1S)-1-{[(1S)-1-{[(2S)-1-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-1-oxopentan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamate | ||
| Canonical SMILES: c1ccccc1COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc2ccc(C)cc2C | ||
| Standard InChI: InChI=1S/C35H50N4O6/c1-21(2)16-28(31(40)34(43)36-27-15-14-24(7)19-25(27)8)37-32(41)29(17-22(3)4)38-33(42)30(18-23(5)6)39-35(44)45-20-26-12-10-9-11-13-26/h9-15,19,21-23,28-30H,16-18,20H2,1-8H3,(H,36,43)(H,37,41)(H,38,42)(H,39,44)/t28-,29-,30-/m0/s1 | ||
| HET Code: 3E5 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C35H50N4O6 | Mol. Weight: 622.37305 | logP: 5.21394 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 16 | TPSA: 142.7 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | THR 1 | K | 26.48 | - | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 39 nM |