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)]
| Value | Source or prediction |
|---|---|
| 4.28 |
experimental value |
| 5.1661 |
Eq.3: Antiviral binding affinity for NRTIs (training) |