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Compound InformationSONAR Target prediction
Name:

Methylergonovine maleate

Unique Identifier:LOPAC 01038
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C24H29N3O6
Molecular Weight:429.297 g/mol
X log p:8.796  (online calculus)
Lipinksi Failures1
TPSA20.31
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:5
Rotatable Bond Count:5
Canonical Smiles:CCC(CO)NC(=O)C1CN(C)C2Cc3cnc4cccc(C2=C1)c34.OC(=O)C=CC(O)=O
Class:Dopamine
Action:Antagonist

Found: 24 nonactive as graph: single | with analogs [1] << Back 11 12 13 14 15 16 17 18 19 20  Next >> [24]
Species: 4932
Condition: MRC1
Replicates: 2
Raw OD Value: r im 0.8455±0.00289914
Normalized OD Score: sc h 1.0001±0.000476175
Z-Score: 0.0107±0.0356461
p-Value: 0.979892
Z-Factor: -34.8441
Fitness Defect: 0.0203
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Lopac
Plate Number and Position:10|H5
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.50 Celcius
Date:2005-12-06 YYYY-MM-DD
Plate CH Control (+):0.038775000000000004±0.17255
Plate DMSO Control (-):0.824±0.01123
Plate Z-Factor:0.9546
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DBLink | Rows returned: 0

internal high similarity DBLink | Rows returned: 3
LOPAC 00550 0.9069
SPE01500277 0.9835
SPE01500404 1.0000

active | Cluster 4543 | Additional Members: 12 | Rows returned: 1
Prest308 0.343283582089552

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