(5S,8S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide

InChIKey	`ISELJTJQCKSQCK-SQHFRGFLSA-N`
Compound Name	(5S,8S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide
Canonical SMILES	`CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)NCc2cccc(CNC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)c2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O`
Clinical Status	Data-mined Candidate
Targets (Human+Pathogen)	3
Pfam Stratification	Homologous
Avg pChEMBL	8.05
Source	ChEMBL;BindingDB

2D Structure

Activity Profile

Target	Gene	Organism	Category	Pfam	pChEMBL	Type	Source
P98170	XIAP	Homo sapiens	Human	PF00653 PF21290 PF13920	8.4	IC50	ChEMBL;BindingDB
Q13490	BIRC2	Homo sapiens	Human	PF00653 PF00619 PF21290 PF13920	8.0	IC50	ChEMBL;BindingDB
Q13489	BIRC3	Homo sapiens	Human	PF00653 PF00619 PF21290 PF13920	7.8	IC50	ChEMBL;BindingDB