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: | 35 | |
|---|---|---|
| Name: | (Alkylamino)piperidine BHAP Analog 36 | |
| Description: | CHEMBL331912, chemical names origin from Pubchem, when ever possible systematic names are provided | |
| Labels: | pyrrole, median_value | |
| CAS: | ||
| InChi Code: | InChI=1S/C31H43FN8O2/c1-6-40(28-25(36-31(2,3)4)9-10-27(32)35-28)23-11-13-38(14-12-23)29(41)26-20-21-19-22(7-8-24(21)34-26)33-30(42)39-17-15-37(5)16-18-39/h7-10,19-20,23,34,36H,6,11-18H2,1-5H3,(H,33,42) |
Properties
pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 5.73 |
experimental value |
| 5.8107 |
Eq.1: Antiviral binding affinity for NNRTIs (training) |