UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (8S,9S,10S,11R,13R,14R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dithiolan-2-yl)spiro[1,2,6,7,8,9,11,12,1 (8S,9S,10S,11R,13R,14R,17S)-10,1…

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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) 6.46 13.56 -5.42 1 1 0 20 482.846 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,10R,11R,13R,14R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dithiolan-2-yl)spiro[1,2,6,7,8,9,11,12,1 (8S,9S,10R,11R,13R,14R,17S)-10,1…

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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) 6.46 13.38 -5.9 1 1 0 20 482.846 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9S,10S,11R,13R,14R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dithiolan-2-yl)spiro[1,2,6,7,8,9,11,12,1 (8R,9S,10S,11R,13R,14R,17S)-10,1…

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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) 6.46 13.67 -5.04 1 1 0 20 482.846 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9S,10R,11R,13R,14R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dithiolan-2-yl)spiro[1,2,6,7,8,9,11,12,1 (8R,9S,10R,11R,13R,14R,17S)-10,1…

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) 6.46 13.13 -5.76 1 1 0 20 482.846 1 ↓

Parameters Provided:

ring.id = 552694
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 = 552694 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=552694&filter.purchasability=annotated

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