| Compound Information | SONAR Target prediction | | Name: | ESTRADIOL VALERATE | | Unique Identifier: | SPE01500284 | | MolClass: | Checkout models in ver1.5 and ver1.0 | | Molecular Formula: | | | Molecular Weight: | 324.244 g/mol | | X log p: | 7.127 (online calculus) | | Lipinksi Failures | 1 | | TPSA | 26.3 | | Hydrogen Bond Donor Count: | 0 | | Hydrogen Bond Acceptors Count: | 3 | | Rotatable Bond Count: | 5 | | Canonical Smiles: | CCCCC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C | | Source: | semisynthetic | | Therapeutics: | estrogen |
| Species: |
4932 |
| Condition: |
MCM21 |
| Replicates: |
2 |
| Raw OD Value: r im |
0.6425±0.00106066 |
| Normalized OD Score: sc h |
0.9963±0.0091054 |
| Z-Score: |
-0.1955±0.456891 |
| p-Value: |
0.751276 |
| Z-Factor: |
-99.2642 |
| Fitness Defect: |
0.286 |
| Bioactivity Statement: |
Nonactive |
| Experimental Conditions | | | Library: | Spectrum | | Plate Number and Position: | 12|A8 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 600 nm | | Robot Temperature: | 24.10 Celcius | | Date: | 2007-11-07 YYYY-MM-DD | | Plate CH Control (+): | 0.040775000000000006±0.00028 | | Plate DMSO Control (-): | 0.6408±0.02396 | | Plate Z-Factor: | 0.8779 |
|  png
ps
pdf |
| DBLink | Rows returned: 6 | |
| 3267 |
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) pentanoate |
| 13791 |
[(8S,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-
yl] pentanoate |
| 163332 |
[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]
pentanoate |
| 6572584 |
[(8R,9S,13R,14R,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-
yl] pentanoate |
| 7002644 |
[(8S,9S,13S,14R,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-
yl] pentanoate |
| 7060996 |
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-
yl] pentanoate |
| internal high similarity DBLink | Rows returned: 3 | |
| active | Cluster 13982 | Additional Members: 12 | Rows returned: 3 | |
|
