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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 31 32 33 34 35 36 37 38 39 40  Next >> [205]
Species: 4932
Condition: HSC82
Replicates: 2
Raw OD Value: r im 0.7226±0.00190919
Normalized OD Score: sc h 0.9949±0.0011211
Z-Score: -0.2900±0.0767155
p-Value: 0.77218
Z-Factor: -85.3653
Fitness Defect: 0.2585
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:2|E5
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:24.10 Celcius
Date:2008-04-29 YYYY-MM-DD
Plate CH Control (+):0.04095±0.00078
Plate DMSO Control (-):0.7078749999999999±0.02015
Plate Z-Factor:0.9021
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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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