Ligand |
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| Ligand Name: benzyl N-[(1S)-1-{[(1E,3S)-1-[(4-nitrophenoxy)sulfonyl]-5-phenylpent-1-en-3-yl]carbamoyl}-2-phenylethyl]carbamate | ||
| Canonical SMILES: [O-][N+](=O)c1ccc(cc1)OS(=O)(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc4ccccc4 | ||
| Standard InChI: InChI=1S/C34H33N3O8S/c38-33(32(24-27-12-6-2-7-13-27)36-34(39)44-25-28-14-8-3-9-15-28)35-29(17-16-26-10-4-1-5-11-26)22-23-46(42,43)45-31-20-18-30(19-21-31)37(40)41/h1-15,18-23,29,32H,16-17,24-25H2,(H,35,38)(H,36,39)/b23-22+/t29-,32-/m0/s1 | ||
| HET Code: VS3 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C34H33N3O8S | Mol. Weight: 643.19885 | logP: 5.4724 |
| HBD: 2 | HBA: 8 | |
| #Rotatable Bonds: 15 | TPSA: 153.94 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 25 | A | 19.42 | 13.24 | Vinyl Sulfonyl |  |
Binding Affinity |
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