UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ethyl(pentamethyl)BLAHone ethyl(pentamethyl)BLAHone

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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 6.49 -26.64 2 3 1 37 273.4 1 ↓
Ref Reference (pH 7) 3.36 8.19 -8.35 1 3 0 32 272.392 1 ↓
Hi High (pH 8-9.5) 3.92 5.45 -7.09 1 3 0 36 272.392 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl(pentamethyl)BLAHone ethyl(pentamethyl)BLAHone

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) 3.92 6.39 -26.67 2 3 1 37 273.4 1 ↓
Ref Reference (pH 7) 3.36 8.15 -8.46 1 3 0 32 272.392 1 ↓
Hi High (pH 8-9.5) 3.92 5.34 -7.06 1 3 0 36 272.392 1 ↓

Parameters Provided:

ring.id = 583891
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 = 583891 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=583891&filter.purchasability=annotated

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