UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[[(3S)-3-methylpyrrolidin-3-yl]methyl]azocane 1-[[(3S)-3-methylpyrrolidin-3-yl…

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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) 2.79 6.87 -99.09 3 2 2 21 212.381 2 ↓
Mid Mid (pH 6-8) 2.79 5.99 -36.75 2 2 1 20 211.373 2 ↓

Analogs

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Popular Name: 1-[[(3R)-3-methylpyrrolidin-3-yl]methyl]azocane 1-[[(3R)-3-methylpyrrolidin-3-yl…

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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) 2.79 7 -97.41 3 2 2 21 212.381 2 ↓
Mid Mid (pH 6-8) 2.79 6.19 -37.08 2 2 1 20 211.373 2 ↓

Analogs

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Popular Name: 1-[[(3S)-3-ethylpyrrolidin-3-yl]methyl]azocane 1-[[(3S)-3-ethylpyrrolidin-3-yl]…

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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) 3.13 7.49 -101.04 3 2 2 21 226.408 3 ↓
Mid Mid (pH 6-8) 3.13 6.6 -35.84 2 2 1 20 225.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3R)-3-ethylpyrrolidin-3-yl]methyl]azocane 1-[[(3R)-3-ethylpyrrolidin-3-yl]…

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) 3.13 7.36 -98.99 3 2 2 21 226.408 3 ↓
Mid Mid (pH 6-8) 3.13 6.56 -37.44 2 2 1 20 225.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3S)-3-propylpyrrolidin-3-yl]methyl]azocane 1-[[(3S)-3-propylpyrrolidin-3-yl…

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) 3.69 8.24 -102.78 3 2 2 21 240.435 4 ↓
Mid Mid (pH 6-8) 3.69 7.37 -36.68 2 2 1 20 239.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3R)-3-propylpyrrolidin-3-yl]methyl]azocane 1-[[(3R)-3-propylpyrrolidin-3-yl…

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) 3.69 8.1 -101.01 3 2 2 21 240.435 4 ↓
Mid Mid (pH 6-8) 3.69 7.29 -38.43 2 2 1 20 239.427 4 ↓

Parameters Provided:

ring.id = 306511
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 = 306511 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=306511&filter.purchasability=annotated

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