| Compound Information | SONAR Target prediction | | Name: | 2-Methylthioadenosine diphosphate trisodium | | Unique Identifier: | LOPAC 01337 | | MolClass: | Checkout models in ver1.5 and ver1.0 | | Molecular Formula: | C11H14N5Na3O10P2S | | Molecular Weight: | 525.128 g/mol | | X log p: | -2.009 (online calculus) | | Lipinksi Failures | 1 | | TPSA | 216.25 | | Hydrogen Bond Donor Count: | 0 | | Hydrogen Bond Acceptors Count: | 15 | | Rotatable Bond Count: | 7 | | Canonical Smiles: | [Na+].[Na+].[Na+].[O-]P([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1O)n1cnc2c(N)
nc(SC)nc12 | | Class: | P2 Receptor | | Action: | Agonist | | Selectivity: | P2Y |
| Species: |
4932 |
| Condition: |
CLN3 |
| Replicates: |
2 |
| Raw OD Value: r im |
0.6750±0.00318198 |
| Normalized OD Score: sc h |
1.0084±0.0032519 |
| Z-Score: |
0.3024±0.161151 |
| p-Value: |
0.763808 |
| Z-Factor: |
-5.51957 |
| Fitness Defect: |
0.2694 |
| Bioactivity Statement: |
Nonactive |
| Experimental Conditions | | | Library: | Lopac | | Plate Number and Position: | 11|B5 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 600 nm | | Robot Temperature: | 27.90 Celcius | | Date: | 2005-05-08 YYYY-MM-DD | | Plate CH Control (+): | 0.048424999999999996±0.00168 | | Plate DMSO Control (-): | 0.674725±0.04792 | | Plate Z-Factor: | 0.7519 |
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| 1579 |
2-(6-amino-2-methylsulfanyl-purin-9-yl)-5-[(oxido-phosphonatooxy-phosphoryl)oxymethyl]oxolane-3,4-diol |
| 1580 |
[[5-(6-amino-2-methylsulfanyl-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxyphosph
onic acid |
| 121990 |
[[(2R,3R,4R,5R)-5-(6-amino-2-methylsulfanyl-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosph
oryl]oxyphosphonic acid |
| 6604128 |
trisodium
(2R,3R,4R,5S)-2-(6-amino-2-methylsulfanyl-purin-9-yl)-5-[(oxido-phosphonatooxy-phosphoryl)oxymethyl]oxol
ane-3,4-diol |
| 6604129 |
[[(2S,3R,4R,5R)-5-(6-amino-2-methylsulfanyl-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosph
oryl]oxyphosphonic acid |
| 6604891 |
(2S,3S,4R,5R)-2-(6-amino-2-methylsulfanyl-purin-9-yl)-5-[(oxido-phosphonatooxy-phosphoryl)oxymethyl]oxol
ane-3,4-diol |
| internal high similarity DBLink | Rows returned: 1 | |
| active | Cluster 306 | Additional Members: 11 | Rows returned: 0 | |
|
