UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44686947
44686947
44686949
44686949

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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) 1.56 6.34 -32.4 2 5 1 56 279.36 5 ↓
Mid Mid (pH 6-8) 1.56 5.36 -33.74 2 5 1 59 279.36 5 ↓
Lo Low (pH 4.5-6) 1.56 7.61 -104.4 3 5 2 60 280.368 5 ↓

Analogs

44686947
44686947
44686949
44686949

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) 1.56 6.12 -32.32 2 5 1 56 279.36 5 ↓
Mid Mid (pH 6-8) 1.56 5.01 -36.66 2 5 1 59 279.36 5 ↓
Lo Low (pH 4.5-6) 1.56 7.27 -101.9 3 5 2 60 280.368 5 ↓

Parameters Provided:

ring.id = 557765
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 = 557765 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=557765&filter.purchasability=annotated

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