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: | 59 | |
|---|---|---|
| Name: | [[(1S,4R)-4-(2-amino-6-oxo-3H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-[[difluoro(phosphono)methyl]-hydroxyphosphoryl]oxyphosphoryl]boron | |
| Description: | CHEMBL2368436, chemical names origin from Pubchem, when ever possible systematic names are provided | |
| Labels: | pyrimidine, original_value | |
| CAS: | ||
| InChi Code: | InChI=1S/C12H15BF2N5O9P3/c13-32(27,29-31(25,26)12(14,15)30(22,23)24)28-4-6-1-2-7(3-6)20-5-17-8-9(20)18-11(16)19-10(8)21/h1-2,5-7H,3-4H2,(H,25,26)(H2,22,23,24)(H3,16,18,19,21) |
Properties
pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 7.47 |
experimental value |
| 7.3167 |
Eq.3: Antiviral binding affinity for NRTIs (training) |