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:66
Name:Lamivudine Triphosphate
Description:CHEMBL1230
Labels:pyrimidione, original_value
CAS:
InChi Code:InChI=1S/C8H14N3O12P3S/c9-5-1-2-11(8(12)10-5)6-4-27-7(21-6)3-20-25(16,17)23-26(18,19)22-24(13,14)15/h1-2,6-7H,3-4H2,(H,16,17)(H,18,19)(H2,9,10,12)(H2,13,14,15)

Properties

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

ValueSource or prediction
6.73

experimental value

7.0856

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