UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5-(2-thienyl)-1,2,4-triazole-3-thiol 4-[(1R,8R)-2,3,5,6,7,8-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) 2.61 8.29 -52.49 1 4 0 35 292.433 2 ↓
Hi High (pH 8-9.5) 2.61 5.85 -43.16 0 4 -1 34 291.425 2 ↓
Lo Low (pH 4.5-6) 1.88 8.17 -40.34 2 4 1 38 293.441 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5-(2-thienyl)-1,2,4-triazole-3-thiol 4-[(1S,8R)-2,3,5,6,7,8-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) 2.61 8.79 -46.65 1 4 0 35 292.433 2 ↓
Hi High (pH 8-9.5) 2.61 6.28 -48.72 0 4 -1 34 291.425 2 ↓
Lo Low (pH 4.5-6) 1.88 8.59 -35.99 2 4 1 38 293.441 2 ↓

Parameters Provided:

ring.id = 589412
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 = 589412 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=589412&filter.purchasability=annotated

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