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) 1.17 5.42 -15.05 1 7 0 72 295.368 3 ↓
Mid Mid (pH 6-8) 1.17 5.93 -32.45 2 7 1 73 296.376 3 ↓

Analogs

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Popular Name: N-(1-butyl-4-piperidyl)-6-methyl-imidazo[2,1-b][1,3,4]thiadiazol-2-amine N-(1-butyl-4-piperidyl)-6-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) 2.76 8.79 -49.76 2 5 1 47 294.448 5 ↓
Lo Low (pH 4.5-6) 2.76 9.29 -78.14 3 5 2 48 295.456 5 ↓

Parameters Provided:

ring.id = 86111
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 = 86111 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=86111&filter.purchasability=annotated

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