4-(2-{[22-Amino-13-carboxymethyl-19-(3-guanidino-propyl)-10-(1-hydroxy-ethyl)-16-hydroxymethyl-7-isobutyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaaza-cyclotricosane-4-carbonyl]-amino}-acetylamino)-4-carbamoyl-butyric acid

InChIKey	`BJHHYFPDNPOTHE-FWBZFDCVSA-N`
Compound Name	4-(2-{[22-Amino-13-carboxymethyl-19-(3-guanidino-propyl)-10-(1-hydroxy-ethyl)-16-hydroxymethyl-7-isobutyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaaza-cyclotricosane-4-carbonyl]-amino}-acetylamino)-4-carbamoyl-butyric acid
Canonical SMILES	`CC(C)C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(N)=O)NC1=O`
Clinical Status	Data-mined Candidate
Targets (Human+Pathogen)	4
Pfam Stratification	Cross-Family
Avg pChEMBL	6.76
Source	ChEMBL;BindingDB

2D Structure

Activity Profile

Target	Gene	Organism	Category	Pfam	pChEMBL	Type	Source
P13612	ITGA4	Homo sapiens	Human	PF01839 PF08441 PF20805 PF20806	7.5	IC50	ChEMBL;BindingDB
P26010	ITGB7	Homo sapiens	Human	PF07974 PF08725 PF00362 PF17205	7.5	IC50	ChEMBL
P05106	ITGB3	Homo sapiens	Human	PF07974 PF23105 PF18372 PF08725 PF07965 PF00362 PF17205	6.0	IC50	ChEMBL;BindingDB
P06756	ITGAV	Homo sapiens	Human	PF01839 PF08441 PF20805 PF20806 PF00357	6.0	IC50	ChEMBL