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:50
Name:[[[difluoro(phosphono)methyl]-hydroxyphosphoryl]oxy-[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]boron
Description:CHEMBL2368442, chemical names origin from Pubchem, when ever possible systematic names are provided
Labels:uracil, original_value
CAS:
InChi Code:InChI=1S/C10H14BF2N2O11P3/c11-29(23,26-28(21,22)10(12,13)27(18,19)20)24-5-6-1-2-8(25-6)15-4-3-7(16)14-9(15)17/h3-4,6,8H,1-2,5H2,(H,21,22)(H,14,16,17)(H2,18,19,20)

Properties

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

ValueSource or prediction
6.36

experimental value

6.8748

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