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Compound InformationSONAR Target prediction
Name:

METHYLERGONOVINE MALEATE

Unique Identifier:SPE01500404
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:426.273 g/mol
X log p:9.761  (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
Source:semisynthetic
Therapeutics:oxytocic

Found: 205 nonactive as graph: single | with analogs [1] << Back 81 82 83 84 85 86 87 88 89 90  Next >> [205]
Species: 4932
Condition: VPS35
Replicates: 2
Raw OD Value: r im 0.7162±0.00629325
Normalized OD Score: sc h 0.9982±0.0132439
Z-Score: -0.0986±0.665842
p-Value: 0.6394
Z-Factor: -51.3362
Fitness Defect: 0.4472
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:2|E5
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:29.80 Celcius
Date:2008-02-20 YYYY-MM-DD
Plate CH Control (+):0.040999999999999995±0.00214
Plate DMSO Control (-):0.6892±0.01311
Plate Z-Factor:0.9324
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DBLink | Rows returned: 0

internal high similarity DBLink | Rows returned: 3
LOPAC 00550 0.9146
SPE01500277 0.9835
LOPAC 01038 1.0000

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

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