Ligand |
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| Ligand Name: 4-OXO-SIALIC ACID | ||
| Canonical SMILES: CC(=O)N[C@H]1[C@@H](O[C@](O)(CC1=O)C(O)=O)[C@H](O)[C@H](O)CO | ||
| Standard InChI: InChI=1S/C11H17NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h6-9,13,16-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t6-,7-,8-,9-,11-/m1/s1 | ||
| HET Code: NAV | PubChem: 71737814 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H17NO9 | Mol. Weight: 307.09033 | logP: -3.6636 |
| HBD: 6 | HBA: 8 | |
| #Rotatable Bonds: 5 | TPSA: 173.62 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Composite Reaction | LYS 164 | C | 15.75 | 7.13 | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 25000 nM |