Ligand |
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| Ligand Name: Anguinomycin A | ||
| Canonical SMILES: C[C@H](C\C=C\C(\C)=C\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C\C(C)=C\C(O)=O)\C=C(\C)/C=C/[C@H]1CC=CC(=O)O1 | ||
| Standard InChI: InChI=1S/C31H44O6/c1-20(16-22(3)14-15-27-12-9-13-29(34)37-27)10-8-11-21(2)17-24(5)30(35)26(7)31(36)25(6)18-23(4)19-28(32)33/h8-9,11,13-17,19-20,24-27,31,36H,10,12,18H2,1-7H3,(H,32,33)/b11-8+,15-14+,21-17+,22-16-,23-19+/t20-,24-,25+,26-,27-,31-/m1/s1 | ||
| HET Code: AA8 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C31H44O6 | Mol. Weight: 512.3138 | logP: 6.1486 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 14 | TPSA: 100.9 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 539 | C | 24.32 | 11.87 | Vinyl Carbonyl |  |
Binding Affinity |
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