Ligand |
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| Ligand Name: DVR-II-41S | ||
| Canonical SMILES: NC(=O)\C=C\C1=C(N2[C@@H](\C(=C/c3ccccn3)C2=O)S(=O)(=O)C1)C(O)=O | ||
| Standard InChI: InChI=1S/C16H13N3O6S/c17-12(20)5-4-9-8-26(24,25)15-11(7-10-3-1-2-6-18-10)14(21)19(15)13(9)16(22)23/h1-7,15H,8H2,(H2,17,20)(H,22,23)/b5-4+,11-7-/t15-/m1/s1 | ||
| HET Code: DVR | PubChem: 44290119 | |
| DrugBank: - | ChEMBL: CHEMBL1206637 | |
| Molecular Formula: C16H13N3O6S | Mol. Weight: 375.05252 | logP: -0.5581 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 4 | TPSA: 147.73 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 64 | A | 27.6 | - | Beta-Lactam |  |
Binding Affinity |
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