(8R,12S,15S,18R,30R,34S,37S,40S)-11,33-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-40-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylic acid

InChIKey	`HLCXKAQSMLQHSZ-CIJDFDRFSA-N`
Compound Name	(8R,12S,15S,18R,30R,34S,37S,40S)-11,33-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-40-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylic acid
Canonical SMILES	`CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](c1nc(=S)o[nH]1)Cc1ccc(cc1)OCc1cn(nn1)[C@@H]1CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](C(=O)O)Cc1ccc(cc1)OCc1cn2nn1)C(C)(C)C`
Clinical Status	Data-mined Candidate
Targets (Human+Pathogen)	3
Pfam Stratification	Homologous
Avg pChEMBL	8.9
Source	ChEMBL;BindingDB

2D Structure

Activity Profile

Target	Gene	Organism	Category	Pfam	pChEMBL	Type	Source
P98170	XIAP	Homo sapiens	Human	PF00653 PF21290 PF13920	9.1	IC50	ChEMBL;BindingDB
Q13490	BIRC2	Homo sapiens	Human	PF00653 PF00619 PF21290 PF13920	9.1	IC50	ChEMBL
Q13489	BIRC3	Homo sapiens	Human	PF00653 PF00619 PF21290 PF13920	8.5	IC50	ChEMBL;BindingDB