Ligand |
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| Ligand Name: JM102 | ||
| Canonical SMILES: CCC1(CC)C(=O)N(C1=O)c2ccc(C)nc2 | ||
| Standard InChI: InChI=1S/C13H16N2O2/c1-4-13(5-2)11(16)15(12(13)17)10-7-6-9(3)14-8-10/h6-8H,4-5H2,1-3H3 | ||
| HET Code: 4E4 | PubChem: 44626812 | |
| DrugBank: - | ChEMBL: CHEMBL566919 | |
| Molecular Formula: C13H16N2O2 | Mol. Weight: 232.12119 | logP: 2.06962 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 50.27 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 195 | A | 19.38 | - | Beta-Lactam |  |
Binding Affinity |
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