UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-3,3-dimethyl-piperazin-2-one 1-[[1-(1-ethylpropyl)pyrazol-3-y…

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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) 1.95 6 -49.54 2 5 1 55 279.408 5 ↓
Mid Mid (pH 6-8) 1.95 4.79 -12.86 1 5 0 50 278.4 5 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]piperazin-2-one (3R)-3-ethyl-1-[[1-(1-ethylpropy…

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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) 2.01 6.65 -49.32 2 5 1 55 279.408 6 ↓
Mid Mid (pH 6-8) 2.01 5.39 -13.02 1 5 0 50 278.4 6 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]piperazin-2-one (3S)-3-ethyl-1-[[1-(1-ethylpropy…

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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) 2.01 6.65 -49 2 5 1 55 279.408 6 ↓
Mid Mid (pH 6-8) 2.01 5.44 -12.21 1 5 0 50 278.4 6 ↓

Parameters Provided:

ring.id = 536879
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 = 536879 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=536879&filter.purchasability=annotated

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