UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

43366257
43366257

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[[(7R,8R,9R,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodec 3-[4-[[(7R,8R,9R,10R,13S,14S,17S…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.07 12.4 -70.27 1 7 -1 116 633.856 7 ↓
Lo Low (pH 4.5-6) 6.07 12.09 -29.32 2 7 0 113 634.864 7 ↓

Analogs

43366257
43366257

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[[(7R,8S,9R,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodec 3-[4-[[(7R,8S,9R,10R,13S,14S,17S…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.07 12.53 -61.71 1 7 -1 116 633.856 7 ↓
Lo Low (pH 4.5-6) 6.07 12.28 -26.46 2 7 0 113 634.864 7 ↓

Parameters Provided:

ring.id = 11429
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 11429 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=11429&filter.purchasability=annotated

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