Ligand |
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| Ligand Name: FOBISIN101 | ||
| Canonical SMILES: Cc1nc(\N=N\c2ccc(cc2)C(O)=O)c(COP(O)(O)=O)c(C=O)c1O | ||
| Standard InChI: InChI=1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)/b18-17+ | ||
| HET Code: 3RD | PubChem: 5052387 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C15H14N3O8P | Mol. Weight: 395.05185 | logP: 2.63102 |
| HBD: 4 | HBA: 8 | |
| #Rotatable Bonds: 7 | TPSA: 178.97 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | LYS 120 | A | 34.59 | 9.64 | Diazo Compound |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 9300 nM |