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-thian-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) -0.51 -0.77 -50.04 3 5 1 74 277.41 2 ↓
Hi High (pH 8-9.5) -0.51 -1.6 -11.06 2 5 0 73 276.402 2 ↓
Lo Low (pH 4.5-6) -0.51 0.7 -132.38 4 5 2 75 278.418 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]-1,1-dioxo-thian-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) -0.51 -1.03 -55.22 3 5 1 74 277.41 2 ↓
Hi High (pH 8-9.5) -0.51 -1.31 -10.26 2 5 0 73 276.402 2 ↓
Lo Low (pH 4.5-6) -0.51 0.53 -140.22 4 5 2 75 278.418 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(1,4-oxazepan-4-yl)-1,1-dioxo-thian-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) -0.88 -1.54 -54.51 3 5 1 74 263.383 2 ↓
Hi High (pH 8-9.5) -0.88 -2.26 -11.05 2 5 0 73 262.375 2 ↓
Lo Low (pH 4.5-6) -0.88 0 -137.6 4 5 2 75 264.391 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(1,4-oxazepan-4-yl)-1,1-dioxo-thian-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) -0.88 -1.76 -54.68 3 5 1 74 263.383 2 ↓
Hi High (pH 8-9.5) -0.88 -2.11 -10.37 2 5 0 73 262.375 2 ↓
Lo Low (pH 4.5-6) -0.88 -0.26 -139.11 4 5 2 75 264.391 2 ↓

Parameters Provided:

ring.id = 287980
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 = 287980 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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