Ligand |
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| Ligand Name: TAFC | ||
| Canonical SMILES: C/C1=C/C(=O)N(O)CCC[C@@H](NC(=O)C)C(=O)OCC/C(C)=C\C(=O)N(O)CCC[C@@H](NC(=O)C)C(=O)OCC/C(C)=C\C(=O)N(O)CCC[C@@H](NC(=O)C)C(=O)OCC1 | ||
| Standard InChI: InChI=1S/C39H60N6O15/c1-25-13-19-58-37(52)31(40-28(4)46)11-8-17-44(56)35(50)23-27(3)15-21-60-39(54)33(42-30(6)48)12-9-18-45(57)36(51)24-26(2)14-20-59-38(53)32(41-29(5)47)10-7-16-43(55)34(49)22-25/h22-24,31-33,55-57H,7-21H2,1-6H3,(H,40,46)(H,41,47)(H,42,48)/b25-22-,26-24-,27-23-/t31-,32-,33-/m1/s1 | ||
| HET Code: FN8 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C39H60N6O15 | Mol. Weight: 852.4117 | logP: 1.1469 |
| HBD: 6 | HBA: 15 | |
| #Rotatable Bonds: 3 | TPSA: 287.82 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Double Bond | SER 148 | A | 18.47 | - | Ester |  |
Binding Affinity |
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