UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

38599677
38599677
38599681
38599681
38599685
38599685
22058815
22058815
22058819
22058819

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4aS,6R,7R,8S,8aR)-7,8-dibenzyloxy-6-[(R)-ethylsulfinyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3 (2S,4aS,6R,7R,8S,8aR)-7,8-dibenz…

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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) 4.01 11.48 -14.18 0 6 0 63 508.636 9 ↓

Analogs

38599681
38599681
38599685
38599685
22058815
22058815
22058819
22058819
22058823
22058823

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4aS,6R,7R,8S,8aR)-7,8-dibenzyloxy-6-[(S)-ethylsulfinyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3 (2S,4aS,6R,7R,8S,8aR)-7,8-dibenz…

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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) 4.01 10.97 -12.2 0 6 0 63 508.636 9 ↓

Analogs

38599685
38599685
22058815
22058815
22058819
22058819
22058823
22058823
22058827
22058827

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4aR,6R,7R,8S,8aR)-7,8-dibenzyloxy-6-[(R)-ethylsulfinyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3 (2S,4aR,6R,7R,8S,8aR)-7,8-dibenz…

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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) 4.01 11.83 -12.36 0 6 0 63 508.636 9 ↓

Analogs

22058815
22058815
22058819
22058819
22058823
22058823
22058827
22058827
35644228
35644228

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4aR,6R,7R,8S,8aR)-7,8-dibenzyloxy-6-[(S)-ethylsulfinyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3 (2S,4aR,6R,7R,8S,8aR)-7,8-dibenz…

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) 4.01 11.48 -16.08 0 6 0 63 508.636 9 ↓

Parameters Provided:

ring.id = 597078
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 = 597078 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=597078&filter.purchasability=annotated

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