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: | 61 | |
|---|---|---|
| Name: | [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-[[difluoro(phosphono)methyl]-hydroxyphosphoryl]oxyphosphoryl]boron | |
| Description: | CHEMBL2368445, chemical names origin from Pubchem, when ever possible systematic names are provided | |
| Labels: | pyrimidine, original_value | |
| CAS: | ||
| InChi Code: | InChI=1S/C11H15BF2N5O9P3/c12-31(25,28-30(23,24)11(13,14)29(20,21)22)26-3-6-1-2-7(27-6)19-5-18-8-9(15)16-4-17-10(8)19/h4-7H,1-3H2,(H,23,24)(H2,15,16,17)(H2,20,21,22) |
Properties
pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 7.33 |
experimental value |
| 7.4604 |
Eq.3: Antiviral binding affinity for NRTIs (training) |