N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxo-1-(oxolan-3-yl)ethyl]quinoline-2-carboxamide

InChIKey	`JPWJMZNJZWAWDA-JPRBTODASA-N`
Compound Name	N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxo-1-(oxolan-3-yl)ethyl]quinoline-2-carboxamide
Canonical SMILES	`CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C1CCOC1`
Clinical Status	Data-mined Candidate
Targets (Human+Pathogen)	2
Pfam Stratification	Homologous
Avg pChEMBL	10.27
Source	BindingDB;ChEMBL

2D Structure

Activity Profile

Target	Gene	Organism	Category	Pfam	pChEMBL	Type	Source
P04585	gag-pol	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)	Pathogen	PF00540 PF19317 PF00552 PF02022 PF00075 PF00665 PF00077 PF00078 PF06815 PF06817 PF00098	10.3	IC50	BindingDB
Q72874	pol	Human immunodeficiency virus type 1	Pathogen	PF00077	10.3	IC50	ChEMBL