UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12466617
12466617

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Popular Name: (6S)-5-acetyl-4-methyl-3-[(2S)-2-methylbutyl]-6-phenethyl-1,6-dihydropyrimidin-2-one (6S)-5-acetyl-4-methyl-3-[(2S)-2…

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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) 4.83 9.98 -8.96 1 4 0 49 328.456 7 ↓

Analogs

12466617
12466617

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Popular Name: (6R)-5-acetyl-4-methyl-3-[(2R)-2-methylbutyl]-6-phenethyl-1,6-dihydropyrimidin-2-one (6R)-5-acetyl-4-methyl-3-[(2R)-2…

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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) 4.83 10.12 -10.4 1 4 0 49 328.456 7 ↓

Analogs

12466617
12466617

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-5-acetyl-4-methyl-3-[(2S)-2-methylbutyl]-6-phenethyl-1,6-dihydropyrimidin-2-one (6R)-5-acetyl-4-methyl-3-[(2S)-2…

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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) 4.83 10.13 -10.17 1 4 0 49 328.456 7 ↓

Analogs

8682076
8682076

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Popular Name: methyl methyl

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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) 3.50 7.61 -10.79 1 6 0 68 332.4 8 ↓

Parameters Provided:

ring.id = 473782
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 = 473782 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=473782&filter.purchasability=annotated

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