UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[2-[(2R)-2-methyl-1,4-oxazepan-4-yl]ethyl]tetrahydropyran-4-amine N-[2-[(2R)-2-methyl-1,4-oxazepan…

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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) 0.98 3.03 -42.48 2 4 1 38 243.371 4 ↓
Hi High (pH 8-9.5) 0.98 1.85 -3.23 1 4 0 34 242.363 4 ↓
Lo Low (pH 4.5-6) 0.98 4.91 -122.21 3 4 2 40 244.379 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(2S)-2-methyl-1,4-oxazepan-4-yl]ethyl]tetrahydropyran-4-amine N-[2-[(2S)-2-methyl-1,4-oxazepan…

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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) 0.98 2.33 -43.65 2 4 1 38 243.371 4 ↓
Hi High (pH 8-9.5) 0.98 1.16 -3.59 1 4 0 34 242.363 4 ↓
Lo Low (pH 4.5-6) 0.98 4.28 -124.75 3 4 2 40 244.379 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(1,4-oxazepan-4-yl)ethyl]tetrahydropyran-4-amine N-[2-(1,4-oxazepan-4-yl)ethyl]te…

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) 0.62 2.31 -41.98 2 4 1 38 229.344 4 ↓
Hi High (pH 8-9.5) 0.62 1.14 -3.26 1 4 0 34 228.336 4 ↓
Lo Low (pH 4.5-6) 0.62 4.19 -120.49 3 4 2 40 230.352 4 ↓

Parameters Provided:

ring.id = 268647
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 = 268647 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=268647&filter.purchasability=annotated

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