Ligand |
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| Ligand Name: Arcabose | ||
| Canonical SMILES: O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O)CO[C@@H]2[C@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O[C@H]3O[C@H](C)[C@H]([C@H](O)[C@H]3O)N[C@H]4C=C(CO)[C@H]([C@H](O)[C@H]4O)O[C@@H]5[C@H](O)[C@@H](O)[C@@H]([C@H](O5)CO)O[C@@H]6[C@H](O)[C@@H](O)[C@H](O)[C@H](O6)CO | ||
| Standard InChI: InChI=1S/C37H63NO28/c1-8-15(19(46)26(53)35(59-8)65-31-12(5-41)62-34(28(55)23(31)50)58-7-14-18(45)20(47)25(52)33(57)60-14)38-10-2-9(3-39)30(22(49)16(10)43)64-37-29(56)24(51)32(13(6-42)63-37)66-36-27(54)21(48)17(44)11(4-40)61-36/h2,8,10-57H,3-7H2,1H3/t8-,10+,11-,12-,13-,14-,15-,16+,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35-,36-,37-/m1/s1 | ||
| HET Code: ASO | PubChem: 449167 | |
| DrugBank: DB03971 | ChEMBL: CHEMBL1230517 | |
| Molecular Formula: C37H63NO28 | Mol. Weight: 969.35364 | logP: -12.9161 |
| HBD: 20 | HBA: 29 | |
| #Rotatable Bonds: 15 | TPSA: 479.47 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | ASP 321 | A | 35.83 | 10.17 | Hemiacetal |  |
Binding Affinity |
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