UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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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) 3.44 9.62 -37.26 3 6 1 76 414.448 10 ↓
Hi High (pH 8-9.5) 3.44 7.64 -7.56 2 6 0 74 413.44 9 ↓
Mid Mid (pH 6-8) 3.44 8.62 -40.76 3 6 1 76 414.448 9 ↓

Analogs

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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) 2.71 8.65 -36.16 3 6 1 76 364.441 9 ↓
Hi High (pH 8-9.5) 2.71 6.68 -7.76 2 6 0 74 363.433 8 ↓
Mid Mid (pH 6-8) 2.71 7.66 -39.89 3 6 1 76 364.441 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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) 3.92 11.94 -32.63 2 5 1 56 348.442 7 ↓
Hi High (pH 8-9.5) 3.92 10.35 -7.55 1 5 0 54 347.434 6 ↓
Mid Mid (pH 6-8) 3.92 10.94 -35.82 2 5 1 56 348.442 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

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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) 4.66 12.89 -33.75 2 5 1 56 398.449 8 ↓
Hi High (pH 8-9.5) 4.66 10.96 -5.21 1 5 0 54 397.441 7 ↓
Mid Mid (pH 6-8) 4.66 11.89 -36.82 2 5 1 56 398.449 7 ↓

Parameters Provided:

ring.id = 254032
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 = 254032 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=254032&filter.purchasability=annotated

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