UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [5-(8-azaspiro[4.5]decan-8-yl)-2-isopropyl-pyrimidin-4-yl]methanol [5-(8-azaspiro[4.5]decan-8-yl)-2…

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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) 2.87 6.17 -5.28 1 4 0 49 289.423 3 ↓

Analogs

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Popular Name: 8-[4-(chloromethyl)-2-isopropyl-pyrimidin-5-yl]-8-azaspiro[4.5]decane 8-[4-(chloromethyl)-2-isopropyl-…

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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) 4.11 9.89 -3.05 0 3 0 29 307.869 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(8-azaspiro[4.5]decan-8-yl)-2-isopropyl-pyrimidin-4-yl]methanamine [5-(8-azaspiro[4.5]decan-8-yl)-2…

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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) 2.71 6.9 -43.96 3 4 1 57 289.447 3 ↓
Mid Mid (pH 6-8) 2.71 6.55 -2.77 2 4 0 55 288.439 3 ↓

Parameters Provided:

ring.id = 318721
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 = 318721 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=318721&filter.purchasability=annotated

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