UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(4-tetradecoxyphenyl)propan-1-ol (2S)-2-[(2-methyl-1,3-dioxolan-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) 8.65 14.37 -5.89 1 4 0 48 448.688 19 ↓

Analogs

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Popular Name: (2R)-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(4-tetradecoxyphenyl)propan-1-ol (2R)-2-[(2-methyl-1,3-dioxolan-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) 8.65 13.67 -6.43 1 4 0 48 448.688 19 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(4-tetradecoxyphenyl)propanoic (2S)-2-[(2-methyl-1,3-dioxolan-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) 8.59 17.37 -53.14 0 5 -1 68 461.663 19 ↓
Lo Low (pH 4.5-6) 8.59 15.35 -9.01 1 5 0 65 462.671 19 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(4-tetradecoxyphenyl)propanoic (2R)-2-[(2-methyl-1,3-dioxolan-2…

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) 8.59 17.63 -51.51 0 5 -1 68 461.663 19 ↓
Lo Low (pH 4.5-6) 8.59 15.55 -8.36 1 5 0 65 462.671 19 ↓

Parameters Provided:

ring.id = 194903
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 = 194903 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=194903&filter.purchasability=annotated

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