UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42448893
42448893

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Popular Name: 1-(3-furyl)-N-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methyl]-N-methyl-methanamine 1-(3-furyl)-N-[[(2S,4S)-4-methox…

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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) 0.56 3.4 -34.87 2 4 1 39 225.312 5 ↓
Mid Mid (pH 6-8) 0.56 4.52 -115.92 3 4 2 43 226.32 5 ↓
Mid Mid (pH 6-8) 0.56 2.44 -35.85 2 4 1 42 225.312 5 ↓

Analogs

42448891
42448891

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-furyl)-N-[[(2R,4S)-4-methoxypyrrolidin-2-yl]methyl]-N-methyl-methanamine 1-(3-furyl)-N-[[(2R,4S)-4-methox…

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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) 0.56 3.19 -36.91 2 4 1 39 225.312 5 ↓
Mid Mid (pH 6-8) 0.56 4.54 -116.78 3 4 2 43 226.32 5 ↓
Mid Mid (pH 6-8) 0.56 2.03 -36.52 2 4 1 42 225.312 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methyl]-N-methyl-1-(2-methyl-3-furyl)methanamine N-[[(2S,4S)-4-methoxypyrrolidin-…

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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) 0.79 4.24 -34.51 2 4 1 39 239.339 5 ↓
Mid Mid (pH 6-8) 0.79 5.38 -118.91 3 4 2 43 240.347 5 ↓
Mid Mid (pH 6-8) 0.79 3.34 -38.31 2 4 1 42 239.339 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,4S)-4-methoxypyrrolidin-2-yl]methyl]-N-methyl-1-(2-methyl-3-furyl)methanamine N-[[(2R,4S)-4-methoxypyrrolidin-…

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) 0.79 4.11 -35.77 2 4 1 39 239.339 5 ↓
Mid Mid (pH 6-8) 0.79 5.51 -118.39 3 4 2 43 240.347 5 ↓
Mid Mid (pH 6-8) 0.79 3.1 -38.54 2 4 1 42 239.339 5 ↓

Parameters Provided:

ring.id = 619117
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 = 619117 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=619117&filter.purchasability=annotated

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