Ligand |
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| Ligand Name: FeqGuDFSA | ||
| Canonical SMILES: CC(=O)N[C@@H]1[C@@H](NC(N)=N)[C@H](F)[C@@](F)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O | ||
| Standard InChI: InChI=1S/C12H20F2N4O7/c1-3(20)17-5-6(18-11(15)16)9(13)12(14,10(23)24)25-8(5)7(22)4(21)2-19/h4-9,19,21-22H,2H2,1H3,(H,17,20)(H,23,24)(H4,15,16,18)/t4-,5-,6-,7-,8-,9+,12-/m1/s1 | ||
| HET Code: ZGE | PubChem: 102432074 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C12H20F2N4O7 | Mol. Weight: 370.13 | logP: -3.45583 |
| HBD: 8 | HBA: 7 | |
| #Rotatable Bonds: 6 | TPSA: 198.22 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | TYR 406 | A | 17.33 | - | Alkyl Halide |  |
Binding Affinity |
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- |