UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-cyclopropyl-2-[(2R)-2-methyl-1,4-oxazepan-4-yl]ethanone 1-cyclopropyl-2-[(2R)-2-methyl-1…

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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) 0.86 6.52 -36.25 1 3 1 31 198.286 3 ↓
Mid Mid (pH 6-8) 0.86 4.68 -5.99 0 3 0 30 197.278 3 ↓

Analogs

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Popular Name: 1-cyclopropyl-2-[(2S)-2-methyl-1,4-oxazepan-4-yl]ethanone 1-cyclopropyl-2-[(2S)-2-methyl-1…

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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) 0.86 5.92 -38.72 1 3 1 31 198.286 3 ↓
Mid Mid (pH 6-8) 0.86 3.99 -6.56 0 3 0 30 197.278 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyclopropyl-2-(1,4-oxazepan-4-yl)ethanone 1-cyclopropyl-2-(1,4-oxazepan-4-…

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) 0.50 5.77 -36.98 1 3 1 31 184.259 3 ↓
Mid Mid (pH 6-8) 0.50 3.94 -6.01 0 3 0 30 183.251 3 ↓

Parameters Provided:

ring.id = 245165
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 = 245165 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=245165&filter.purchasability=annotated

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