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Compound InformationSONAR Target prediction
Name:

ERGONOVINE MALEATE

Unique Identifier:SPE01500277
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:415.271 g/mol
X log p:9.483  (online calculus)
Lipinksi Failures1
TPSA20.31
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:5
Rotatable Bond Count:4
Canonical Smiles:CC(CO)NC(=O)C1CN(C)C2Cc3cnc4cccc(C2=C1)c34.OC(=O)C=CC(O)=O
Class:alkaloid
Source:ergot and Convolvulvaceae spp
Therapeutics:oxytocic, 5HT antagonist

Found: 205 nonactive as graph: single | with analogs [1] << Back 21 22 23 24 25 26 27 28 29 30  Next >> [205]
Species: 4932
Condition: CHS7
Replicates: 2
Raw OD Value: r im 0.5193±0.0135057
Normalized OD Score: sc h 0.9900±0.0104156
Z-Score: -0.3087±0.308028
p-Value: 0.763024
Z-Factor: -10.0007
Fitness Defect: 0.2705
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:3|B7
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:24.40 Celcius
Date:2008-02-21 YYYY-MM-DD
Plate CH Control (+):0.04115±0.00118
Plate DMSO Control (-):0.5148±0.01752
Plate Z-Factor:0.8653
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DBLink | Rows returned: 0

internal high similarity DBLink | Rows returned: 2
LOPAC 01038 0.9835
SPE01500404 0.9835

nonactive | Cluster 4543 | Additional Members: 12 | Rows returned: 91 2 Next >> 
LOPAC 00550 0.38961038961039
LOPAC 00289 0.368421052631579
Prest525 0.368421052631579
LOPAC 01021 0.368421052631579
LAT004G02 0.368421052631579
Prest308 0.343283582089552

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