Ligand |
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| Ligand Name: MPC-1 | ||
| Canonical SMILES: CC1(C)S[C@@H]2[C@@H]([C@H](O)CCc3cccs3)C(=O)N2[C@H]1C(O)=O | ||
| Standard InChI: InChI=1S/C15H19NO4S2/c1-15(2)11(14(19)20)16-12(18)10(13(16)22-15)9(17)6-5-8-4-3-7-21-8/h3-4,7,9-11,13,17H,5-6H2,1-2H3,(H,19,20)/t9-,10+,11+,13-/m1/s1 | ||
| HET Code: PXH | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C15H19NO4S2 | Mol. Weight: 341.07556 | logP: 1.8047 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 5 | TPSA: 77.84 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 64 | A | 19.46 | - | Beta-Lactam |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 7900 nM |