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Compound InformationSONAR Target prediction
Name:

ESTRONE BENZOATE

Unique Identifier:SPE00307123
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:348.266 g/mol
X log p:16.543  (online calculus)
Lipinksi Failures1
TPSA43.37
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:3
Rotatable Bond Count:3
Canonical Smiles:CC12CCC3C(CCc4cc(OC(=O)c5ccccc5)ccc34)C1CCC2=O
Source:semisynthetic

Found: 205 nonactive as graph: single | with analogs [1] << Back 1 2 3 4 5 6 7 8 9 10  Next >> [205]
Species: 4932
Condition: BNI1
Replicates: 2
Raw OD Value: r im 0.7097±0.0123744
Normalized OD Score: sc h 1.0182±0.0201447
Z-Score: 0.9139±1.02346
p-Value: 0.47534
Z-Factor: -5.98322
Fitness Defect: 0.7437
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:7|H3
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.30 Celcius
Date:2007-09-14 YYYY-MM-DD
Plate CH Control (+):0.0415±0.00068
Plate DMSO Control (-):0.687175±0.03124
Plate Z-Factor:0.8562
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DBLink | Rows returned: 2
16963 (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) benzoate
6710682 [(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate

internal high similarity DBLink | Rows returned: 0

active | Cluster 13348 | Additional Members: 15 | Rows returned: 3
SPE01503676 0.309859154929578
SPE01500286 0.306451612903226
SPE01501181 0.25

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