UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-1-(1-methylimidazol-2-yl)ethanamine (1S)-N-[[(2R)-1,4-dioxan-2-yl]me…

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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) -0.15 2.63 -30.31 2 5 1 50 226.3 4 ↓
Hi High (pH 8-9.5) -0.15 1.88 -10.02 1 5 0 48 225.292 4 ↓
Lo Low (pH 4.5-6) -0.15 3.22 -39.92 2 5 1 53 226.3 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-1-(1-methylimidazol-2-yl)ethanamine (1R)-N-[[(2R)-1,4-dioxan-2-yl]me…

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) -0.15 2.58 -29.02 2 5 1 50 226.3 4 ↓
Hi High (pH 8-9.5) -0.15 2 -10.15 1 5 0 48 225.292 4 ↓
Lo Low (pH 4.5-6) -0.15 3.21 -38.69 2 5 1 53 226.3 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-1-(1-methylimidazol-2-yl)ethanamine (1S)-N-[[(2S)-1,4-dioxan-2-yl]me…

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) -0.15 2.74 -28.84 2 5 1 50 226.3 4 ↓
Hi High (pH 8-9.5) -0.15 1.98 -9.42 1 5 0 48 225.292 4 ↓
Lo Low (pH 4.5-6) -0.15 3.27 -38.73 2 5 1 53 226.3 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-1-(1-methylimidazol-2-yl)ethanamine (1R)-N-[[(2S)-1,4-dioxan-2-yl]me…

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) -0.15 2.68 -28.44 2 5 1 50 226.3 4 ↓
Hi High (pH 8-9.5) -0.15 2.1 -9.68 1 5 0 48 225.292 4 ↓
Lo Low (pH 4.5-6) -0.15 3.26 -39.6 2 5 1 53 226.3 4 ↓

Parameters Provided:

ring.id = 518855
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 = 518855 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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