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: | 36 | |
|---|---|---|
| Name: | Nevirapine | |
| Description: | CHEMBL57 | |
| Labels: | diazepanone, median_value | |
| CAS: | 129618-40-2 | |
| InChi Code: | InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) |
Properties
pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 5.05 |
experimental value |
| 5.705 |
Eq.1: Antiviral binding affinity for NNRTIs (training) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7031797 | US EPA CompTox Dashboard |