Ligand |
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| Ligand Name: Fellutamide B | ||
| Canonical SMILES: CCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H](C=O)CC(C)C | ||
| Standard InChI: InChI=1S/C27H49N5O7/c1-4-5-6-7-8-9-10-11-20(34)15-25(37)31-22(16-24(29)36)27(39)32-21(12-13-23(28)35)26(38)30-19(17-33)14-18(2)3/h17-22,34H,4-16H2,1-3H3,(H2,28,35)(H2,29,36)(H,30,38)(H,31,37)(H,32,39)/t19-,20+,21-,22-/m0/s1 | ||
| HET Code: FEB | PubChem: 9829143 | |
| DrugBank: - | ChEMBL: CHEMBL265252 | |
| Molecular Formula: C27H49N5O7 | Mol. Weight: 555.3632 | logP: 0.7184 |
| HBD: 6 | HBA: 7 | |
| #Rotatable Bonds: 23 | TPSA: 210.78 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | THR 301 | C | 25.37 | - | Aldehyde |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 6.8 nM |