Ligand |
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| Ligand Name: GW311616A | ||
| Canonical SMILES: CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)\C=C\CN2CCCCC2)N(C1=O)S(C)(=O)=O | ||
| Standard InChI: InChI=1S/C19H31N3O4S/c1-14(2)17-18-15(22(19(17)24)27(3,25)26)9-13-21(18)16(23)8-7-12-20-10-5-4-6-11-20/h7-8,14-15,17-18H,4-6,9-13H2,1-3H3/b8-7+/t15-,17+,18-/m1/s1 | ||
| HET Code: 616 | PubChem: 9800961 | |
| DrugBank: - | ChEMBL: CHEMBL2367812 | |
| Molecular Formula: C19H31N3O4S | Mol. Weight: 397.20352 | logP: 1.072 |
| HBD: 0 | HBA: 5 | |
| #Rotatable Bonds: 5 | TPSA: 78.0 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Ring Opening | SER 203 | A | 31.01 | - | Gamma-Lactam |  |
Binding Affinity |
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