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) 2.60 8.43 -45.94 1 5 -1 68 377.492 5 ↓
Mid Mid (pH 6-8) 3.52 6.9 -115.05 0 5 -2 74 376.484 4 ↓
Lo Low (pH 4.5-6) 2.56 9.31 -10.61 2 5 0 67 378.5 5 ↓

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) 2.60 8.44 -46.09 1 5 -1 68 377.492 5 ↓
Mid Mid (pH 6-8) 3.52 6.9 -114.98 0 5 -2 74 376.484 4 ↓
Lo Low (pH 4.5-6) 2.56 9.35 -11.02 2 5 0 67 378.5 5 ↓

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) 3.19 8.21 -41.38 1 5 -1 68 397.91 5 ↓
Mid Mid (pH 6-8) 4.10 6.7 -107.16 0 5 -2 74 396.902 4 ↓
Lo Low (pH 4.5-6) 3.14 9.1 -10.03 2 5 0 67 398.918 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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) 3.19 8.23 -41.87 1 5 -1 68 397.91 5 ↓
Mid Mid (pH 6-8) 4.10 6.7 -107.07 0 5 -2 74 396.902 4 ↓
Lo Low (pH 4.5-6) 3.14 9.14 -10.26 2 5 0 67 398.918 5 ↓

Parameters Provided:

ring.id = 253035
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 = 253035 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=253035&filter.purchasability=annotated

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