UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5-(3-pyridyl)-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) 1.76 7.22 -46.3 1 5 0 48 287.392 2 ↓
Hi High (pH 8-9.5) 1.76 4.8 -39.45 0 5 -1 47 286.384 2 ↓
Lo Low (pH 4.5-6) 1.03 6.99 -41.07 2 5 1 51 288.4 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-(3-pyridyl)-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) 1.76 7.81 -49.95 1 5 0 48 287.392 2 ↓
Hi High (pH 8-9.5) 1.76 5.29 -49.07 0 5 -1 47 286.384 2 ↓
Lo Low (pH 4.5-6) 1.03 7.69 -41.27 2 5 1 51 288.4 2 ↓

Parameters Provided:

ring.id = 589414
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 = 589414 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=589414&filter.purchasability=annotated

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