Ligand |
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| Ligand Name: SC1982 | ||
| Canonical SMILES: O[C@H]1CCC(C)(C)[C@H]([C@]123)[C@H](O)[C@@](O)(OC2)[C@]45[C@H]3CC[C@H]([C@H]4O)C(=C)C5=O | ||
| Standard InChI: InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20+/m0/s1 | ||
| HET Code: ODN | PubChem: 5321010 | |
| DrugBank: - | ChEMBL: CHEMBL1164920 | |
| Molecular Formula: C20H28O6 | Mol. Weight: 364.1886 | logP: 0.3756 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 0 | TPSA: 107.22 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 84 | A | 28.7 | 10.06 | Vinyl Carbonyl |  |
Binding Affinity |
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