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: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)]

ValueSource or prediction
5.05

experimental value

5.705

Eq.1: Antiviral binding affinity for NNRTIs (training)

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