(3R)-3-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-ethyl-26-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31,32-decamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]butanenitrile

InChIKey	`YPMBNCFSXARQKQ-BYABWDNHSA-N`
Compound Name	(3R)-3-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-ethyl-26-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31,32-decamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]butanenitrile
Canonical SMILES	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CC#N)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C`
Clinical Status	Data-mined Candidate
Targets (Human+Pathogen)	4
Pfam Stratification	Cross-Family
Avg pChEMBL	8.38
Source	BindingDB;ChEMBL

2D Structure

Activity Profile

Target	Gene	Organism	Category	Pfam	pChEMBL	Type	Source
P23284	PPIB	Homo sapiens	Human	PF00160	9.3	Kd	ChEMBL;BindingDB
P30405	PPIF	Homo sapiens	Human	PF00160	9.3	Kd	BindingDB
P62937	PPIA	Homo sapiens	Human	PF00160	8.9	Kd	ChEMBL;BindingDB
Q9Y6L6	SLCO1B1	Homo sapiens	Human	PF07648 PF03137	6.0	IC50	ChEMBL;BindingDB