Ligand |
||
 | ||
| Ligand Name: WRR286 | ||
| Canonical SMILES: CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)\C=C\S(=O)(=O)NOCc1ccccc1 | ||
| Standard InChI: InChI=1S/C33H41N5O5S/c1-37-20-22-38(23-21-37)33(40)35-31(25-28-13-7-3-8-14-28)32(39)34-30(18-17-27-11-5-2-6-12-27)19-24-44(41,42)36-43-26-29-15-9-4-10-16-29/h2-16,19,24,30-31,36H,17-18,20-23,25-26H2,1H3,(H,34,39)(H,35,40)/b24-19+/t30-,31-/m0/s1 | ||
| HET Code: VS4 | PubChem: 10348912 | |
| DrugBank: - | ChEMBL: CHEMBL328080 | |
| Molecular Formula: C33H41N5O5S | Mol. Weight: 619.28284 | logP: 3.2372 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 14 | TPSA: 120.08 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 100 | A | 17.35 | 12.81 | Vinyl Sulfonyl |  |
Binding Affinity |
||
- |