10967/202 - QDB Compounds

QsarDB Repository

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:41
Name:[[[difluoro(phosphono)methyl]-hydroxyphosphoryl]oxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]boron
Description:CHEMBL2368444, chemical names origin from Pubchem, when ever possible systematic names are provided
Labels:uracil, original_value
CAS:
InChi Code:InChI=1S/C11H14BF2N2O11P3/c1-6-4-16(10(18)15-9(6)17)8-3-2-7(26-8)5-25-30(12,24)27-29(22,23)11(13,14)28(19,20)21/h2-4,7-8H,5H2,1H3,(H,22,23)(H,15,17,18)(H2,19,20,21)

Properties

pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]

ValueSource or prediction
7.35

experimental value

6.5408

Eq.3: Antiviral binding affinity for NRTIs (training)