UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ethyl ethyl

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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) 1.26 5.09 -19.58 1 8 0 92 351.403 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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) 1.26 5.27 -15.53 1 8 0 92 351.403 8 ↓

Analogs

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Popular Name: (3R)-3-butyl-4-[[5-(hydroxymethyl)-2-furyl]methyl]-1-methyl-piperazin-2-one (3R)-3-butyl-4-[[5-(hydroxymethy…

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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) 1.72 4.71 -44.9 2 5 1 58 281.376 6 ↓
Mid Mid (pH 6-8) 1.72 3.05 -11.13 1 5 0 57 280.368 6 ↓

Analogs

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Popular Name: (3S)-3-butyl-4-[[5-(hydroxymethyl)-2-furyl]methyl]-1-methyl-piperazin-2-one (3S)-3-butyl-4-[[5-(hydroxymethy…

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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) 1.72 4.83 -43.86 2 5 1 58 281.376 6 ↓
Mid Mid (pH 6-8) 1.72 3.13 -10.22 1 5 0 57 280.368 6 ↓

Parameters Provided:

ring.id = 59182
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 = 59182 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=59182&filter.purchasability=annotated

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