Ligand |
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| Ligand Name: WRR391 | ||
| Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCc3ccccc3)/C=C/S(=O)(=O)c4ccccn4 | ||
| Standard InChI: InChI=1S/C34H40N4O7S/c1-2-45-33(41)27-17-21-38(22-18-27)34(42)37-30(24-26-12-15-29(39)16-13-26)32(40)36-28(14-11-25-8-4-3-5-9-25)19-23-46(43,44)31-10-6-7-20-35-31/h3-10,12-13,15-16,19-20,23,27-28,30,39H,2,11,14,17-18,21-22,24H2,1H3,(H,36,40)(H,37,42)/b23-19+/t28-,30-/m0/s1 | ||
| HET Code: 9U8 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C34H40N4O7S | Mol. Weight: 648.2618 | logP: 3.7882 |
| HBD: 3 | HBA: 8 | |
| #Rotatable Bonds: 13 | TPSA: 155.0 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 100 | A | 16.37 | 13.76 | Vinyl Sulfonyl |  |
Binding Affinity |
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