OUABAIN (BRD-A68930007)
Overview
- pert_id
- BRD-A68930007
- Name
- ouabain
- Synonyms
- S4016
- Collection
- BIOA
- Summary
- Ouabain is a selective Na+, K+-ATPase inhibitor, binds to α2 subunit and α3 subunit with Ki of 41 nM and 15 nM, respectively.
- MOA
- ATPase inhibitor
- Target(s)
- ATP1A1
- Indication(s)
- hypertension, cardiac arrythmia
- Phase
- Launched
- Canonical SMILES
- C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)C4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)C4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O
- InChI key
- InChIKey=LPMXVESGRSUGHW-XPXORLBYSA-N
- InChI string
- InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17?,18+,19+,21?,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
- Molecular formula
- C29H44O12
- Molecular weight
- 584.652
External links
- PubChem
- 12420
- Wikipedia
- http://en.wikipedia.org/wiki/Ouabain
- SEP-L1000
- BRD-A68930007
Predicted MOAs
| MOA | Probability |
|---|---|
| protein synthesis inhibitor | 0.5323 |
| NFkB pathway inhibitor | 0.1138 |
| glucocorticoid receptor agonist | 0.0664 |
| topoisomerase inhibitor | 0.0389 |
| CDK inhibitor | 0.0237 |
| tubulin polymerization inhibitor | 0.0236 |
| HSP inhibitor | 0.0182 |
| mTOR inhibitor | 0.0174 |
| adrenergic receptor antagonist | 0.0169 |
| PI3K inhibitor | 0.0146 |
Chemical structure
