UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-(2-propylpyrazol-3-yl)azepane (2S)-2-(2-propylpyrazol-3-yl)aze…

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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) 2.66 5.94 -41.98 2 3 1 34 208.329 3 ↓

Analogs

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Popular Name: (2R)-2-(2-propylpyrazol-3-yl)azepane (2R)-2-(2-propylpyrazol-3-yl)aze…

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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) 2.66 5.85 -41.89 2 3 1 34 208.329 3 ↓

Analogs

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Popular Name: (2S)-2-(2-ethylpyrazol-3-yl)azepane (2S)-2-(2-ethylpyrazol-3-yl)azepane

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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) 2.16 5.18 -41.96 2 3 1 34 194.302 2 ↓

Analogs

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Popular Name: (2R)-2-(2-ethylpyrazol-3-yl)azepane (2R)-2-(2-ethylpyrazol-3-yl)azepane

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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) 2.16 5.1 -41.83 2 3 1 34 194.302 2 ↓

Analogs

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Popular Name: (2S)-2-(2-methylpyrazol-3-yl)azepane (2S)-2-(2-methylpyrazol-3-yl)aze…

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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) 1.78 4.34 -41.84 2 3 1 34 180.275 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2-methylpyrazol-3-yl)azepane (2R)-2-(2-methylpyrazol-3-yl)aze…

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) 1.78 4.25 -41.88 2 3 1 34 180.275 1 ↓

Parameters Provided:

ring.id = 477216
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 = 477216 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=477216&filter.purchasability=annotated

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