2-[(1R,4S,10S,13R,16S,19R,22S,28R,31R,34R,37R,40S,46S,49S,52S)-49-(4-aminobutyl)-13,31-dibenzyl-4,22-bis(3-carbamimidamidopropyl)-28-(carboxymethyl)-52-[(1S)-1-hydroxyethyl]-40-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,47,50,53,56,59,62-icosaoxo-16,34-di(propan-2-yl)-65,73,77-trithia-3,6,9,12,15,18,21,24,27,30,33,36,39,42,48,51,54,57,60,63-icosazapentacyclo[35.26.11.319,69.167,71.042,46]octaheptaconta-67,69,71(75)-trien-10-yl]acetic acid

InChIKey	`GRHCYZBYNORHKC-GCVMRCQQSA-N`
Compound Name	2-[(1R,4S,10S,13R,16S,19R,22S,28R,31R,34R,37R,40S,46S,49S,52S)-49-(4-aminobutyl)-13,31-dibenzyl-4,22-bis(3-carbamimidamidopropyl)-28-(carboxymethyl)-52-[(1S)-1-hydroxyethyl]-40-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,47,50,53,56,59,62-icosaoxo-16,34-di(propan-2-yl)-65,73,77-trithia-3,6,9,12,15,18,21,24,27,30,33,36,39,42,48,51,54,57,60,63-icosazapentacyclo[35.26.11.319,69.167,71.042,46]octaheptaconta-67,69,71(75)-trien-10-yl]acetic acid
Canonical SMILES	`CC(C)C[C@@H]1NC(=O)[C@@H]2CSCc3cc4cc(c3)CSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSC4)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)N2`
Clinical Status	Data-mined Candidate
Targets (Human+Pathogen)	4
Pfam Stratification	Cross-Family
Avg pChEMBL	6.75
Source	ChEMBL;BindingDB

2D Structure

Activity Profile

Target	Gene	Organism	Category	Pfam	pChEMBL	Type	Source
P05556	ITGB1	Homo sapiens	Human	PF07974 PF23105 PF18372 PF08725 PF07965 PF00362 PF17205	6.8	IC50	ChEMBL
P08648	ITGA5	Homo sapiens	Human	PF01839 PF08441 PF20805 PF20806	6.8	IC50	ChEMBL;BindingDB
P05106	ITGB3	Homo sapiens	Human	PF07974 PF23105 PF18372 PF08725 PF07965 PF00362 PF17205	6.7	IC50	ChEMBL;BindingDB
P06756	ITGAV	Homo sapiens	Human	PF01839 PF08441 PF20805 PF20806 PF00357	6.7	IC50	ChEMBL