Ligand |
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| Ligand Name: (2S,3S)-2-(6-methoxynaphthalen-2-yl)-3-methyloxirane | ||
| Canonical SMILES: COc(c1)ccc(c12)cc(cc2)[C@@H]3O[C@H]3C | ||
| Standard InChI: InChI=1S/C14H14O2/c1-9-14(16-9)12-4-3-11-8-13(15-2)6-5-10(11)7-12/h3-9,14H,1-2H3/t9-,14+/m0/s1 | ||
| HET Code: 2V7 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H14O2 | Mol. Weight: 214.09938 | logP: 3.3082 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 2 | TPSA: 21.76 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | LYS 210 | A | 20.64 | 11.16 | Epoxide |  |
Binding Affinity |
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