Ligand |
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| Ligand Name: DIMBOA-Glc | ||
| Canonical SMILES: O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H](C(=O)N2O)Oc(c23)cc(cc3)OC | ||
| Standard InChI: InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15+/m1/s1 | ||
| HET Code: BGC | PubChem: 5288516 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C15H19NO10 | Mol. Weight: 373.1009 | logP: -2.0476 |
| HBD: 5 | HBA: 10 | |
| #Rotatable Bonds: 4 | TPSA: 158.38 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | GLU 464 | A | 31.64 | 9.69 | Hemiacetal |  |
Binding Affinity |
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