(1R,6R,9S,12S,15S,18S,21S,27S,30R,33S,36S,42S,45S,50R)-50-[(2-aminoacetyl)amino]-18,21-bis(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(2S)-butan-2-yl]-45-(hydroxymethyl)-12,42-bis(1H-imidazol-5-ylmethyl)-27,33-dimethyl-8,11,14,17,20,23,26,29,32,35,41,44,47,49-tetradecaoxo-3,4,52,53-tetrathia-7,10,13,16,19,22,25,28,31,34,40,43,46,48-tetradecazatricyclo[28.17.7.036,40]tetrapentacontane-6-carboxamide

InChIKey	`MGCYWLIOYRXTDE-KLMBZYLCSA-N`
Compound Name	(1R,6R,9S,12S,15S,18S,21S,27S,30R,33S,36S,42S,45S,50R)-50-[(2-aminoacetyl)amino]-18,21-bis(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(2S)-butan-2-yl]-45-(hydroxymethyl)-12,42-bis(1H-imidazol-5-ylmethyl)-27,33-dimethyl-8,11,14,17,20,23,26,29,32,35,41,44,47,49-tetradecaoxo-3,4,52,53-tetrathia-7,10,13,16,19,22,25,28,31,34,40,43,46,48-tetradecazatricyclo[28.17.7.036,40]tetrapentacontane-6-carboxamide
Canonical SMILES	`CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2`
Clinical Status	Data-mined Candidate
Targets (Human+Pathogen)	4
Pfam Stratification	Homologous
Avg pChEMBL	6.93
Source	ChEMBL;BindingDB

2D Structure

Activity Profile

Target	Gene	Organism	Category	Pfam	pChEMBL	Type	Source
P17787	CHRNB2	Homo sapiens	Human	PF02931 PF02932	9.0	IC50	ChEMBL;BindingDB
P43681	CHRNA4	Homo sapiens	Human	PF02931 PF02932	6.5	IC50	ChEMBL;BindingDB
P30926	CHRNB4	Homo sapiens	Human	PF02931 PF02932	6.1	IC50	ChEMBL
P32297	CHRNA3	Homo sapiens	Human	PF02931 PF02932	6.1	IC50	ChEMBL;BindingDB