Ligand |
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| Ligand Name: isovaleryl-b-keto-SNAC | ||
| Canonical SMILES: O=C(C)NCCSC(=O)CC(=O)CC(C)C | ||
| Standard InChI: InChI=1S/C11H19NO3S/c1-8(2)6-10(14)7-11(15)16-5-4-12-9(3)13/h8H,4-7H2,1-3H3,(H,12,13) | ||
| HET Code: 2K3 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H19NO3S | Mol. Weight: 245.10857 | logP: 1.3876 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 7 | TPSA: 63.24 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | CYS 126 | A | 17.63 | 14.87 | Thioster |  |
Binding Affinity |
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