Ligand |
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| Ligand Name: WRR483 | ||
| Canonical SMILES: CN1CCN(CC1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCc1ccccc1)\C=C\S(=O)(=O)c1ccccc1 | ||
| Standard InChI: InChI=1S/C29H41N7O4S/c1-35-18-20-36(21-19-35)29(38)34-26(13-8-17-32-28(30)31)27(37)33-24(15-14-23-9-4-2-5-10-23)16-22-41(39,40)25-11-6-3-7-12-25/h2-7,9-12,16,22,24,26H,8,13-15,17-21H2,1H3,(H,33,37)(H,34,38)(H4,30,31,32)/b22-16+/t24-,26-/m0/s1 | ||
| HET Code: 4MC | PubChem: 25028695 | |
| DrugBank: - | ChEMBL: CHEMBL1230301 | |
| Molecular Formula: C29H41N7O4S | Mol. Weight: 583.29407 | logP: 1.68047 |
| HBD: 5 | HBA: 6 | |
| #Rotatable Bonds: 13 | TPSA: 160.72 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 25 | A | 15.74 | 13.83 | Vinyl Sulfonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 8 nM |