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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 21 22 23 24 25 26 27 28 29 30  Next >> [205]
Species: 4932
Condition: GIM4
Replicates: 2
Raw OD Value: r im 0.7642±0.00346482
Normalized OD Score: sc h 0.9982±0.00256703
Z-Score: -0.0854±0.120468
p-Value: 0.932184
Z-Factor: -39.048
Fitness Defect: 0.0702
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:2|E5
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:22.50 Celcius
Date:2008-03-20 YYYY-MM-DD
Plate CH Control (+):0.040075±0.00023
Plate DMSO Control (-):0.729425±0.01568
Plate Z-Factor:0.9209
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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

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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