Ligand |
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| Ligand Name: 2-((1-(4-Bromophenyl)-1H-1,2,3-triazol-4-yl)methyl)-4,4-dimethyl-1,2-thiazetidin-3-one 1,1-dioxide | ||
| Canonical SMILES: CC1(C)C(=O)N(S1(=O)=O)Cc2cn(nn2)Cc3ccc(Br)cc3 | ||
| Standard InChI: InChI=1S/C14H15BrN4O3S/c1-14(2)13(20)19(23(14,21)22)9-12-8-18(17-16-12)7-10-3-5-11(15)6-4-10/h3-6,8H,7,9H2,1-2H3 | ||
| HET Code: J05 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H15BrN4O3S | Mol. Weight: 398.00482 | logP: 1.5395 |
| HBD: 0 | HBA: 6 | |
| #Rotatable Bonds: 4 | TPSA: 85.16 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Ring Opening | SER 195 | A | 18.79 | - | Beta-Sultam |  |
Binding Affinity |
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