(3S,4aS,8aS)-N-(tert-Butyl)-2-[(2R,3S)-3-({(2S)-2-({[6-chloro-5-(4-methylpiperazin-1-yl)pyrazin-2-yl]carbonyl}amino)-2-[(3R)-tetrahydrofuran-3-yl]acetyl}amino)-2-hydroxy-4-phenylbutyl]decahydroisoquinoline-3-carboxamide

InChIKey	`OEBPYTHAFYTQCV-ONKMLZBSSA-N`
Compound Name	(3S,4aS,8aS)-N-(tert-Butyl)-2-[(2R,3S)-3-({(2S)-2-({[6-chloro-5-(4-methylpiperazin-1-yl)pyrazin-2-yl]carbonyl}amino)-2-[(3R)-tetrahydrofuran-3-yl]acetyl}amino)-2-hydroxy-4-phenylbutyl]decahydroisoquinoline-3-carboxamide
Canonical SMILES	`CN1CCN(c2ncc(C(=O)N[C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)[C@H]3CCOC3)nc2Cl)CC1`
Clinical Status	Data-mined Candidate
Targets (Human+Pathogen)	2
Pfam Stratification	Homologous
Avg pChEMBL	10.15
Source	BindingDB;ChEMBL

2D Structure

Activity Profile

Target	Gene	Organism	Category	Pfam	pChEMBL	Type	Source
P12497	gag-pol	Human immunodeficiency virus type 1 group M subtype B (isolate NY5)	Pathogen	PF00540 PF19317 PF00552 PF02022 PF00075 PF00665 PF00077 PF00078 PF06815 PF06817 PF00098	10.2	IC50	BindingDB
Q72874	pol	Human immunodeficiency virus type 1	Pathogen	PF00077	10.2	IC50	ChEMBL