UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37465851
37465851
37465849
37465849
37465855
37465855
37465857
37465857
37465543
37465543

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-5-bromo-thiophene-2-carboxy 4-[[(8aR)-3,4,6,7,8,8a-hexahydro…

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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) 1.86 5.41 -67.82 1 6 0 82 395.3 3 ↓
Mid Mid (pH 6-8) 1.86 3.28 -46.04 0 6 -1 81 394.292 3 ↓

Analogs

37370841
37370841
37370843
37370843

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]thiophene-2-carboxylic 3-[[(8aR)-3,4,6,7,8,8a-hexahydro…

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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) 0.93 5.55 -85.28 1 6 0 82 316.404 3 ↓
Mid Mid (pH 6-8) 0.93 3.39 -59 0 6 -1 81 315.396 3 ↓

Parameters Provided:

ring.id = 582032
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 = 582032 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=582032&filter.purchasability=annotated

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