UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8382313
8382313
8382314
8382314

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aS,4S,6R,6aS)-6-(6-hydroxypurin-9-yl)-2-thioxo-3a,4,6,6a-tetrahydrofuro[4,3-d][1,3]dioxol-4-yl]me [(3aS,4S,6R,6aS)-6-(6-hydroxypur…

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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) 1.15 7.88 -35.19 1 10 0 118 414.399 5 ↓
Hi High (pH 8-9.5) 1.61 6.79 -62.27 0 10 -1 121 413.391 5 ↓

Analogs

8382313
8382313
8382314
8382314

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aS,4S,6S,6aS)-6-(6-hydroxypurin-9-yl)-2-thioxo-3a,4,6,6a-tetrahydrofuro[4,3-d][1,3]dioxol-4-yl]me [(3aS,4S,6S,6aS)-6-(6-hydroxypur…

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) 1.15 7.78 -25.15 1 10 0 118 414.399 5 ↓
Hi High (pH 8-9.5) 1.61 5.72 -54.69 0 10 -1 121 413.391 5 ↓

Analogs

8382313
8382313
8382314
8382314

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aS,4R,6R,6aS)-6-(6-hydroxypurin-9-yl)-2-thioxo-3a,4,6,6a-tetrahydrofuro[4,3-d][1,3]dioxol-4-yl]me [(3aS,4R,6R,6aS)-6-(6-hydroxypur…

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) 1.15 8.37 -41.4 1 10 0 118 414.399 5 ↓
Hi High (pH 8-9.5) 1.61 7.27 -63.18 0 10 -1 121 413.391 5 ↓

Analogs

8382313
8382313
8382314
8382314

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aS,4R,6S,6aS)-6-(6-hydroxypurin-9-yl)-2-thioxo-3a,4,6,6a-tetrahydrofuro[4,3-d][1,3]dioxol-4-yl]me [(3aS,4R,6S,6aS)-6-(6-hydroxypur…

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) 1.15 7.93 -30.95 1 10 0 118 414.399 5 ↓
Hi High (pH 8-9.5) 1.61 5.87 -64.74 0 10 -1 121 413.391 5 ↓

Parameters Provided:

ring.id = 145334
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 = 145334 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=145334&filter.purchasability=annotated

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