Viira, B.; Garcia-Sosa, A. T.; Maran, U. Chemical Structure and Correlation Analysis of HIV-1 NNRT and NRT Inhibitors and Database-Curated, Published Inhibition Constants with Chemical Structure in Diverse Datasets. J. Mol. Graph. Model. 2017, 76, 205-223.
Compound
| ID: | 48 | |
|---|---|---|
| Name: | [[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[[difluoro(phosphono)methyl]-hydroxyphosphoryl]oxyphosphoryl]boron | |
| Description: | CHEMBL2448386, chemical names origin from Pubchem, when ever possible systematic names are provided | |
| Labels: | uracil, original_value | |
| CAS: | ||
| InChi Code: | InChI=1S/C11H15BF2N5O11P3/c1-5-3-19(10(21)16-9(5)20)8-2-6(17-18-15)7(29-8)4-28-33(12,27)30-32(25,26)11(13,14)31(22,23)24/h3,6-8H,2,4H2,1H3,(H,25,26)(H,16,20,21)(H2,22,23,24) |
Properties
pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 7.03 |
experimental value |
| 7.4429 |
Eq.3: Antiviral binding affinity for NRTIs (validation) |