(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(3-amino-3-oxopropyl)-2-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-4-methylpentanoyl]-naphthalen-2-ylamino]propanoic acid

InChIKey	`RZNVRPFTVXTCDL-KBLPGWQZSA-N`
Compound Name	(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(3-amino-3-oxopropyl)-2-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-4-methylpentanoyl]-naphthalen-2-ylamino]propanoic acid
Canonical SMILES	`CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)CCC/C=C\CCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N(c2ccc3ccccc3c2)[C@@H](C)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC1=O`
Clinical Status	Data-mined Candidate
Targets (Human+Pathogen)	3
Pfam Stratification	Cross-Family
Avg pChEMBL	7.27
Source	BindingDB;ChEMBL

2D Structure

Activity Profile

Target	Gene	Organism	Category	Pfam	pChEMBL	Type	Source
P35222	CTNNB1	Homo sapiens	Human	PF00514	8.4	IC50	ChEMBL;BindingDB
P23458	JAK1	Homo sapiens	Human	PF18379 PF18377 PF17887 PF07714 PF21990	6.7	IC50	ChEMBL
P42224	STAT1	Homo sapiens	Human	PF00017 PF12162 PF01017 PF02864 PF02865 PF21354	6.7	IC50	ChEMBL