Ligand |
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| Ligand Name: MXG | ||
| Canonical SMILES: C[C@H](NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H]1[C@H]2SCC(OC(C)=O)=C(N2C1=O)C(O)=O)C(O)=O | ||
| Standard InChI: InChI=1S/C25H36N6O11S/c1-11(27-12(2)32)20(35)29-15(24(38)39)7-8-17(34)28-14(6-4-5-9-26)21(36)30-18-22(37)31-19(25(40)41)16(42-13(3)33)10-43-23(18)31/h11,14-15,18,23H,4-10,26H2,1-3H3,(H,27,32)(H,28,34)(H,29,35)(H,30,36)(H,38,39)(H,40,41)/t11-,14-,15+,18+,23+/m0/s1 | ||
| HET Code: MXG | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C25H36N6O11S | Mol. Weight: 628.21625 | logP: -2.2664 |
| HBD: 7 | HBA: 11 | |
| #Rotatable Bonds: 16 | TPSA: 263.63 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 64 | A | 17.76 | - | Beta-Lactam |  |
Binding Affinity |
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