3-[(3S,10S,12S,13S,14S,17R)-3-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[[4-[(3,3-dimethylcyclobutyl)methyl]-2-methyl-1,4-oxazepan-7-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

InChIKey	`GCAMATFHDAABBK-MAJPROTCSA-N`
Compound Name	3-[(3S,10S,12S,13S,14S,17R)-3-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[[4-[(3,3-dimethylcyclobutyl)methyl]-2-methyl-1,4-oxazepan-7-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Canonical SMILES	`CC1CN(CC2CC(C)(C)C2)CCC(O[C@@H]2[C@H](C)O[C@@H](O[C@@H]3[C@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(CCC6C5C[C@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)C[C@@H]3O)C[C@@H]2O)O1`
Clinical Status	Data-mined Candidate
Targets (Human+Pathogen)	5
Pfam Stratification	Cross-Family
Avg pChEMBL	8.03
Source	ChEMBL;BindingDB

2D Structure

Activity Profile

Target	Gene	Organism	Category	Pfam	pChEMBL	Type	Source
P54709	ATP1B3	Homo sapiens	Human	PF00287	8.4	Ki	ChEMBL;BindingDB
P14415	ATP1B2	Homo sapiens	Human	PF00287	8.3	Ki	ChEMBL;BindingDB
P50993	ATP1A2	Homo sapiens	Human	PF13246 PF00689 PF00690 PF00122	8.2	Ki	ChEMBL;BindingDB
P05026	ATP1B1	Homo sapiens	Human	PF00287	7.8	Ki	ChEMBL
P05023	ATP1A1	Homo sapiens	Human	PF13246 PF00689 PF00690 PF00122	7.5	Ki	ChEMBL;BindingDB