UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[[(4S)-1,3-dioxan-4-yl]methyl]-1,4-diazepane 1-[[(4S)-1,3-dioxan-4-yl]methyl]…

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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) -0.02 1.12 -36.95 2 4 1 38 201.29 2 ↓
Hi High (pH 8-9.5) -0.02 -0.17 -4.65 1 4 0 34 200.282 2 ↓
Lo Low (pH 4.5-6) -0.02 3.36 -109.17 3 4 2 40 202.298 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(4R)-1,3-dioxan-4-yl]methyl]-1,4-diazepane 1-[[(4R)-1,3-dioxan-4-yl]methyl]…

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) -0.02 1.09 -35.97 2 4 1 38 201.29 2 ↓
Hi High (pH 8-9.5) -0.02 -0.07 -4.56 1 4 0 34 200.282 2 ↓
Lo Low (pH 4.5-6) -0.02 3.39 -108.53 3 4 2 40 202.298 2 ↓

Parameters Provided:

ring.id = 123893
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 = 123893 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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