2-[(3S,6S,12S,15S,21S,24R)-12-[3-(diaminomethylideneamino)propyl]-21-[4-[6-[3-(2,2-difluoro-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexanoylamino]butyl]-22-methyl-3,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-6-yl]acetic acid

InChIKey	`YLVNILLAZOYHHS-YWGWMTAPSA-N`
Compound Name	2-[(3S,6S,12S,15S,21S,24R)-12-[3-(diaminomethylideneamino)propyl]-21-[4-[6-[3-(2,2-difluoro-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]hexanoylamino]butyl]-22-methyl-3,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-6-yl]acetic acid
Canonical SMILES	`CC1=CC(C)=[N+]2C1=Cc1ccc(CCC(=O)NCCCCCC(=O)NCCCC[C@H]3C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N4CCC[C@@H]4C(=O)N3C)n1[B-]2(F)F`
Clinical Status	Data-mined Candidate
Targets (Human+Pathogen)	6
Pfam Stratification	Cross-Family
Avg pChEMBL	7.43
Source	ChEMBL;BindingDB

2D Structure

Activity Profile

Target	Gene	Organism	Category	Pfam	pChEMBL	Type	Source
P26012	ITGB8	Homo sapiens	Human	PF23105 PF23106 PF00362 PF17205	10.2	IC50	ChEMBL;BindingDB
P05106	ITGB3	Homo sapiens	Human	PF07974 PF23105 PF18372 PF08725 PF07965 PF00362 PF17205	7.4	IC50	ChEMBL;BindingDB
P06756	ITGAV	Homo sapiens	Human	PF01839 PF08441 PF20805 PF20806 PF00357	7.4	IC50	ChEMBL
P18564	ITGB6	Homo sapiens	Human	PF07974 PF23105 PF18372 PF08725 PF07965 PF00362 PF17205	7.3	IC50	ChEMBL;BindingDB
P05556	ITGB1	Homo sapiens	Human	PF07974 PF23105 PF18372 PF08725 PF07965 PF00362 PF17205	6.2	IC50	ChEMBL
P08648	ITGA5	Homo sapiens	Human	PF01839 PF08441 PF20805 PF20806	6.2	IC50	ChEMBL;BindingDB