Ligand |
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| Ligand Name: ME655 | ||
| Canonical SMILES: [C@H]12[C@@H](O2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1Cn3cc(nn3)CCCOc4ccc(cc4)-c5ccccc5 | ||
| Standard InChI: InChI=1S/C24H27N3O5/c28-20-19(23-24(32-23)22(30)21(20)29)14-27-13-17(25-26-27)7-4-12-31-18-10-8-16(9-11-18)15-5-2-1-3-6-15/h1-3,5-6,8-11,13,19-24,28-30H,4,7,12,14H2/t19-,20-,21+,22-,23-,24+/m1/s1 | ||
| HET Code: HK2 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C24H27N3O5 | Mol. Weight: 437.19507 | logP: 1.4366 |
| HBD: 3 | HBA: 8 | |
| #Rotatable Bonds: 8 | TPSA: 113.16 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | GLU 340 | A | 17.04 | 9.4 | Epoxide |  |
Binding Affinity |
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