UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(Z)-[(5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11 [(Z)-[(5S,8R,9S,10S,13R,14R,17R)…

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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) 2.63 8.57 -18.02 4 6 0 97 445.629 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(Z)-[(5R,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11 [(Z)-[(5R,8R,9S,10S,13R,14R,17R)…

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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) 2.63 8.35 -18.25 4 6 0 97 445.629 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(Z)-[(5S,8S,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11 [(Z)-[(5S,8S,9S,10S,13R,14R,17R)…

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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) 2.63 8.37 -17.92 4 6 0 97 445.629 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(Z)-[(5R,8S,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11 [(Z)-[(5R,8S,9S,10S,13R,14R,17R)…

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) 2.63 8.17 -18.24 4 6 0 97 445.629 3 ↓

Parameters Provided:

ring.id = 194922
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 = 194922 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=194922&filter.purchasability=annotated

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