Ligand |
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| Ligand Name: taccalonolide AJ | ||
| Canonical SMILES: O1[C@H]([C@]123)[C@@H](C)[C@H]4[C@H]([C@@]2(C)[C@](C(O3)=O)(C)O)[C@H](O)[C@H]5[C@H]6[C@H]([C@H](OC(=O)C)[C@@H]([C@]45C)OC(=O)C)[C@]7(C)[C@@H](C(=O)[C@@H]6O)C[C@H]8[C@H](O8)[C@@H]7OC(=O)C | ||
| Standard InChI: InChI=1S/C34H44O14/c1-10-17-20(32(7)33(8,42)29(41)48-34(32)26(10)47-34)23(40)18-16-19(25(43-11(2)35)28(31(17,18)6)45-13(4)37)30(5)14(21(38)22(16)39)9-15-24(46-15)27(30)44-12(3)36/h10,14-20,22-28,39-40,42H,9H2,1-8H3/t10-,14+,15-,16-,17-,18+,19+,20-,22+,23+,24-,25-,26-,27-,28-,30-,31+,32-,33+,34+/m0/s1 | ||
| HET Code: TAJ | PubChem: 56926890 | |
| DrugBank: - | ChEMBL: CHEMBL2408398 | |
| Molecular Formula: C34H44O14 | Mol. Weight: 676.27313 | logP: 0.053 |
| HBD: 3 | HBA: 14 | |
| #Rotatable Bonds: 3 | TPSA: 208.02 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | ASP 226 | D | 58.22 | 5.76 | Epoxide |  |
Binding Affinity |
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