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Compound InformationSONAR Target prediction
Name:

2-Methylthioadenosine triphosphate tetrasodium

Unique Identifier:LOPAC 00015
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C11H14N5Na4O13P3S
Molecular Weight:627.09 g/mol
X log p:-3.238  (online calculus)
Lipinksi Failures1
TPSA275.42
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:18
Rotatable Bond Count:9
Canonical Smiles:[Na+].[Na+].[Na+].[Na+].[O-]P([O-])(=O)OP([O-])(=O)OP([O-])(=O)OCC1OC(
C(O)C1O)n1cnc2c(N)nc(SC)nc12
Class:P2 Receptor
Action:Agonist
Selectivity:P2Y

Found: 24 nonactive as graph: single | with analogs 1 2 3 4 5 6 7 8 9 10  Next >> [24]
Species: 4932
Condition: BY4741
Replicates: 8
Raw OD Value: r im 0.8233±0.116311
Normalized OD Score: sc h 0.9857±0.0267881
Z-Score: -0.5403±0.779216
p-Value: 0.589812
Z-Factor: -41.7126
Fitness Defect: 0.528
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Lopac
Plate Number and Position:2|H6
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:27.60 Celcius
Date:2005-04-07 YYYY-MM-DD
Plate CH Control (+):0.046749999999999986±0.00334
Plate DMSO Control (-):0.7916312500000005±0.04022
Plate Z-Factor:0.8778
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DBLink | Rows returned: 81 2 Next >> 
1581 2-(6-amino-2-methylsulfanyl-purin-9-yl)-5-[[oxido-(oxido-phosphonatooxy-phosphoryl)oxy-phosphoryl]oxymet
hyl]oxolane-3,4-diol
1582 [[[5-(6-amino-2-methylsulfanyl-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydr
oxy-phosphoryl]oxyphosphonic acid
107986 [[[(2R,3R,4R)-5-(6-amino-2-methylsulfanyl-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphor
yl]oxy-hydroxy-phosphoryl]oxyphosphonic acid
5310983 [[[(2R,3R,4R,5R)-5-(6-amino-2-methylsulfanyl-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosp
horyl]oxy-hydroxy-phosphoryl]oxyphosphonic acid
6604052 tetrasodium
(2R,3R,4R,5S)-2-(6-amino-2-methylsulfanyl-purin-9-yl)-5-[[oxido-(oxido-phosphonatooxy-phosphoryl)oxy-pho
sphoryl]oxymethyl]oxolane-3,4-diol
6604053 [[[(2S,3R,4R,5R)-5-(6-amino-2-methylsulfanyl-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosp
horyl]oxy-hydroxy-phosphoryl]oxyphosphonic acid

internal high similarity DBLink | Rows returned: 2
LOPAC 00041 0.9041
LOPAC 01337 0.9633

active | Cluster 306 | Additional Members: 11 | Rows returned: 0
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