(2S)-2-{[(2R)-1-{[(4S,7R,13R,16S)-13-benzyl-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-5-[(diaminomethylidene)amino]pentanamide

InChIKey	`XZDZYGSNLJCRQP-YZNZALTISA-N`
Compound Name	(2S)-2-{[(2R)-1-{[(4S,7R,13R,16S)-13-benzyl-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-5-[(diaminomethylidene)amino]pentanamide
Canonical SMILES	`NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N1`
Clinical Status	Data-mined Candidate
Targets (Human+Pathogen)	4
Pfam Stratification	Homologous
Avg pChEMBL	6.68
Source	ChEMBL;BindingDB

2D Structure

Activity Profile

Target	Gene	Organism	Category	Pfam	pChEMBL	Type	Source
P47901	AVPR1B	Homo sapiens	Human	PF00001	7.6	Ki	ChEMBL;BindingDB
P37288	AVPR1A	Homo sapiens	Human	PF00001 PF08983	6.6	Ki	ChEMBL;BindingDB
P30518	AVPR2	Homo sapiens	Human	PF00001	6.3	Ki	ChEMBL;BindingDB
P30559	OXTR	Homo sapiens	Human	PF00001	6.2	Ki	ChEMBL;BindingDB