UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxo-ethyl]-4,5-dimethyl-thiazol- 3-[2-[(8aR)-3,4,6,7,8,8a-hexahyd…

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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) 0.46 7.02 -51.5 1 5 1 47 296.416 2 ↓
Mid Mid (pH 6-8) 0.46 4.9 -15.04 0 5 0 46 295.408 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxo-ethyl]-4,5-dimethyl-thiazol- 3-[2-[(8aS)-3,4,6,7,8,8a-hexahyd…

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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) 0.46 6.99 -49.52 1 5 1 47 296.416 2 ↓
Mid Mid (pH 6-8) 0.46 4.75 -15.27 0 5 0 46 295.408 2 ↓

Parameters Provided:

ring.id = 574732
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 = 574732 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=574732&filter.purchasability=annotated

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