Ligand |
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| Ligand Name: benzyl N-[(1S)-2-phenyl-1-{[(1E,3S)-5-phenyl-1-phenylmethanesulfonylpent-1-en-3-yl]carbamoyl}ethyl]carbamate | ||
| Canonical SMILES: c1ccccc1COC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3ccccc3)/C=C/S(=O)(=O)Cc4ccccc4 | ||
| Standard InChI: InChI=1S/C35H36N2O5S/c38-34(33(25-29-15-7-2-8-16-29)37-35(39)42-26-30-17-9-3-10-18-30)36-32(22-21-28-13-5-1-6-14-28)23-24-43(40,41)27-31-19-11-4-12-20-31/h1-20,23-24,32-33H,21-22,25-27H2,(H,36,38)(H,37,39)/b24-23+/t32-,33-/m0/s1 | ||
| HET Code: VS2 | PubChem: 10555494 | |
| DrugBank: - | ChEMBL: CHEMBL328664 | |
| Molecular Formula: C35H36N2O5S | Mol. Weight: 596.2345 | logP: 5.7704 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 14 | TPSA: 101.57 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 25 | A | 18.17 | 13.64 | Vinyl Sulfonyl |  |
Binding Affinity |
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