Ligand |
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| Ligand Name: (8R,9R)-10(S)-[1(R)-Hydroxyethyl]-4(R)-butoxy-11-oxo-1-azatricyclo[7.2.0 .03,8]undec-2-enecarboxylic acid | ||
| Canonical SMILES: CCCCO[C@@H]1CCC[C@H]2[C@H]3[C@@H](CC)C(=O)N3C(C(O)=O)=C12 | ||
| Standard InChI: InChI=1S/C17H25NO4/c1-3-5-9-22-12-8-6-7-11-13(12)15(17(20)21)18-14(11)10(4-2)16(18)19/h10-12,14H,3-9H2,1-2H3,(H,20,21)/t10-,11-,12-,14-/m1/s1 | ||
| HET Code: LK5 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H25NO4 | Mol. Weight: 307.17834 | logP: 2.5611 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 6 | TPSA: 66.84 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 64 | A | 17.42 | - | Beta-Lactam |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 430 nM |