| Compound Information | SONAR Target prediction | | Name: | Benzathine benzylpenicillin | | Unique Identifier: | Prest1196 | | MolClass: | Checkout models in ver1.5 and ver1.0 | | Molecular Formula: | C48H56N6O10S2 | | Molecular Weight: | 888.712 g/mol | | X log p: | 8.955 (online calculus) | | Lipinksi Failures | 1 | | TPSA | 88.98 | | Hydrogen Bond Donor Count: | 0 | | Hydrogen Bond Acceptors Count: | 7 | | Rotatable Bond Count: | 6 | | Canonical Smiles: | CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(O)=O.CC1(C)SC2C(NC(=O)COc3ccccc
3)C(=O)N2C1C(O)=O.C(CNCc1ccccc1)NCc1ccccc1 |
| Species: |
9606 |
| Condition: |
TMPPre003 |
| Replicates: |
2 |
| Raw OD Value: r im |
10462.0000±0 |
| Normalized OD Score: sc h |
0.8647±0 |
| Z-Score: |
-3.7633±0 |
| p-Value: |
0.00016769 |
| Z-Factor: |
-3.68075 |
| Fitness Defect: |
8.6934 |
| Bioactivity Statement: |
Nonactive |
| Experimental Conditions | | | Library: | Prestwick | | Plate Number and Position: | 13|G9 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 0 nm | | Robot Temperature: | 23.50 Celcius | | Date: | 2006-10-10 YYYY-MM-DD | | Plate CH Control (+): | 22091.5±7532.35178 | | Plate DMSO Control (-): | 12139.5±7461.51552 | | Plate Z-Factor: | -5.4357 |
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| DBLink | Rows returned: 2 | |
| 64725 |
N,N--dibenzylethane-1,2-diamine;
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic
acid |
| 6713998 |
N,N--dibenzylethane-1,2-diamine;
(5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic
acid |
| internal high similarity DBLink | Rows returned: 0 | |
| active | Cluster 15024 | Additional Members: 10 | Rows returned: 3 | |
|
