UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,8R)-N-(pyrimidin-4-ylmethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-(pyrimidin-4-ylmethyl)…

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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) 0.35 5.11 -36.9 2 4 1 42 219.312 3 ↓
Hi High (pH 8-9.5) 0.35 2.62 -5.28 1 4 0 41 218.304 3 ↓
Lo Low (pH 4.5-6) 0.35 6.05 -110.35 3 4 2 47 220.32 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-(pyrimidin-4-ylmethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-(pyrimidin-4-ylmethyl)…

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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) 0.35 4.48 -36.59 2 4 1 42 219.312 3 ↓
Hi High (pH 8-9.5) 0.35 1.97 -5.65 1 4 0 41 218.304 3 ↓
Lo Low (pH 4.5-6) 0.35 5.65 -111.64 3 4 2 47 220.32 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8R)-N-[(2-methylpyrimidin-4-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-[(2-methylpyrimidin-4-…

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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) 0.44 5.07 -37.26 2 4 1 42 233.339 3 ↓
Hi High (pH 8-9.5) 0.44 2.58 -5.61 1 4 0 41 232.331 3 ↓
Lo Low (pH 4.5-6) 0.44 6.01 -110.9 3 4 2 47 234.347 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-[(2-methylpyrimidin-4-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-[(2-methylpyrimidin-4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.44 4.44 -36.96 2 4 1 42 233.339 3 ↓
Hi High (pH 8-9.5) 0.44 1.93 -5.99 1 4 0 41 232.331 3 ↓
Lo Low (pH 4.5-6) 0.44 5.61 -112.15 3 4 2 47 234.347 3 ↓

Parameters Provided:

ring.id = 154595
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 = 154595 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=154595&filter.purchasability=annotated

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