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:70
Name:[[(2S,5R)-5-(6-amino-7-oxo-4H-imidazo[4,5-c]pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Description:CHEMBL195111, chemical names origin from Pubchem, when ever possible systematic names are provided
Labels:imidazole, original_value
CAS:
InChi Code:InChI=1S/C11H17N4O12P3/c12-11-10(16)9-7(3-13-11)15(5-14-9)8-2-1-6(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h5-6,8H,1-4H2,(H2,12,13)(H,20,21)(H,22,23)(H2,17,18,19)

Properties

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

ValueSource or prediction
7.6

experimental value

7.0009

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