| Compound Information | SONAR Target prediction | | Name: | ESTRADIOL BENZOATE | | Unique Identifier: | SPE01501182 | | MolClass: | Checkout models in ver1.5 and ver1.0 | | Molecular Formula: | C25H28O3 | | Molecular Weight: | 348.266 g/mol | | X log p: | 16.959 (online calculus) | | Lipinksi Failures | 1 | | TPSA | 26.3 | | Hydrogen Bond Donor Count: | 0 | | Hydrogen Bond Acceptors Count: | 3 | | Rotatable Bond Count: | 3 | | Canonical Smiles: | CC12CCC3C(CCc4cc(OC(=O)c5ccccc5)ccc34)C1CCC2O | | Therapeutics: | estrogen |
| Species: |
4932 |
| Condition: |
MDH1 |
| Replicates: |
2 |
| Raw OD Value: r im |
0.7758±0.0632153 |
| Normalized OD Score: sc h |
1.0012±0.0106568 |
| Z-Score: |
0.0341±0.603964 |
| p-Value: |
0.669512 |
| Z-Factor: |
-19.3229 |
| Fitness Defect: |
0.4012 |
| Bioactivity Statement: |
Nonactive |
| Experimental Conditions | | | Library: | Spectrum | | Plate Number and Position: | 15|E11 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 600 nm | | Robot Temperature: | 26.40 Celcius | | Date: | 2007-08-07 YYYY-MM-DD | | Plate CH Control (+): | 0.0409±0.00067 | | Plate DMSO Control (-): | 0.7594500000000001±0.02974 | | Plate Z-Factor: | 0.9205 |
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ps
pdf |
| 3262 |
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) benzoate |
| 5767 |
[(8S,9S,13S,14S,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-
yl] benzoate |
| 66442 |
[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]
benzoate |
| 222757 |
[(8S,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-
yl] benzoate |
| 266196 |
(16-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) benzoate |
| 7060891 |
[(8R,9S,13S,14R,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-
yl] benzoate |
| internal high similarity DBLink | Rows returned: 0 | |
| active | Cluster 3283 | Additional Members: 12 | Rows returned: 7 | 1 2 Next >> |
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