Ligand |
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| Ligand Name: FUMAGILLIN | ||
| Canonical SMILES: CC(C)=CC[C@@H](O1)[C@@]1(C)[C@H]([C@@]23CO3)[C@H](OC)[C@@H](CC2)OC(=O)/C=C/C=C/C=C/C=C/C([O-])=O | ||
| Standard InChI: InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/p-1/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1 | ||
| HET Code: FUG | PubChem: 40473208 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C26H33O7- | Mol. Weight: 457.22318 | logP: 2.5807 |
| HBD: 0 | HBA: 7 | |
| #Rotatable Bonds: 10 | TPSA: 100.72 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | HIS 231 | A | 66.71 | - | Epoxide |  |
Binding Affinity |
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