UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]piperidin-4-ol 4-[[(3R)-3-pyrrolidin-1-ylpyrrol…

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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) 0.16 5.25 -178.27 5 4 3 46 256.414 3 ↓
Mid Mid (pH 6-8) 0.16 2.84 -97.21 4 4 2 45 255.406 3 ↓
Mid Mid (pH 6-8) 0.16 3.3 -81.85 4 4 2 45 255.406 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]piperidin-4-ol 4-[[(3S)-3-pyrrolidin-1-ylpyrrol…

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) 0.16 5.3 -179.08 5 4 3 46 256.414 3 ↓
Mid Mid (pH 6-8) 0.16 2.92 -97.06 4 4 2 45 255.406 3 ↓
Mid Mid (pH 6-8) 0.16 3.23 -81.85 4 4 2 45 255.406 3 ↓

Analogs

44679355
44679355
44679357
44679357

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]piperidine 4-[[(3R)-3-pyrrolidin-1-ylpyrrol…

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) 1.10 5.7 -78.95 3 3 2 24 239.407 3 ↓
Hi High (pH 8-9.5) 1.10 3.32 -36.55 2 3 1 23 238.399 3 ↓
Lo Low (pH 4.5-6) 1.10 7.88 -179.65 4 3 3 25 240.415 3 ↓

Analogs

44679355
44679355
44679357
44679357

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]piperidine 4-[[(3S)-3-pyrrolidin-1-ylpyrrol…

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) 1.10 5.69 -78.55 3 3 2 24 239.407 3 ↓
Hi High (pH 8-9.5) 1.10 3.31 -36.82 2 3 1 23 238.399 3 ↓
Lo Low (pH 4.5-6) 1.10 7.89 -178.33 4 3 3 25 240.415 3 ↓

Parameters Provided:

ring.id = 326039
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 = 326039 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=326039&filter.purchasability=annotated

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