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:63
Name:[[[(2E)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-hydroxyphosphoryl]-hydroxyphosphoryl]phosphonic acid
Description:CHEMBL145474, chemical names origin from Pubchem, when ever possible systematic names are provided
Labels:pyrimidine, median_value
CAS:
InChi Code:InChI=1S/C10H14N5O8P3/c11-9-8-10(13-4-12-9)15(5-14-8)2-6-1-7(6)3-23-25(19,20)26(21,22)24(16,17)18/h2,4-5,7H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)

Properties

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

ValueSource or prediction
4.28

experimental value

5.1661

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