UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(3S)-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]-1,1-dioxo-thiolan-3-yl]methanamine [(3S)-3-[(2R)-2-methyl-1,4-oxaze…

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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) -0.78 -1.44 -64.23 3 5 1 74 263.383 2 ↓
Hi High (pH 8-9.5) -0.78 -2.2 -11 2 5 0 73 262.375 2 ↓
Lo Low (pH 4.5-6) -0.78 0.14 -147.35 4 5 2 75 264.391 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]-1,1-dioxo-thiolan-3-yl]methanamine [(3S)-3-[(2S)-2-methyl-1,4-oxaze…

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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) -0.78 -1.54 -65.61 3 5 1 74 263.383 2 ↓
Hi High (pH 8-9.5) -0.78 -2.22 -11.52 2 5 0 73 262.375 2 ↓
Lo Low (pH 4.5-6) -0.78 -0.08 -151.16 4 5 2 75 264.391 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(1,4-oxazepan-4-yl)-1,1-dioxo-thiolan-3-yl]methanamine [(3S)-3-(1,4-oxazepan-4-yl)-1,1-…

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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) -1.15 -2.36 -65 3 5 1 74 249.356 2 ↓
Hi High (pH 8-9.5) -1.15 -3.12 -11.79 2 5 0 73 248.348 2 ↓
Lo Low (pH 4.5-6) -1.15 -0.86 -149.22 4 5 2 75 250.364 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(1,4-oxazepan-4-yl)-1,1-dioxo-thiolan-3-yl]methanamine [(3R)-3-(1,4-oxazepan-4-yl)-1,1-…

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) -1.15 -2.16 -66.16 3 5 1 74 249.356 2 ↓
Hi High (pH 8-9.5) -1.15 -2.81 -10.72 2 5 0 73 248.348 2 ↓
Lo Low (pH 4.5-6) -1.15 -0.73 -137.7 4 5 2 75 250.364 2 ↓

Parameters Provided:

ring.id = 321182
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 = 321182 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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