UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3S)-3-ethyl-3-piperidyl]methyl]isoindoline 2-[[(3S)-3-ethyl-3-piperidyl]met…

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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) 2.12 6.36 -39.67 2 2 1 20 245.39 3 ↓
Lo Low (pH 4.5-6) 2.12 8.38 -101.21 3 2 2 21 246.398 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3R)-3-ethyl-3-piperidyl]methyl]isoindoline 2-[[(3R)-3-ethyl-3-piperidyl]met…

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) 2.12 6.44 -40.56 2 2 1 20 245.39 3 ↓
Lo Low (pH 4.5-6) 2.12 8.34 -108.95 3 2 2 21 246.398 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3S)-3-methyl-3-piperidyl]methyl]isoindoline 2-[[(3S)-3-methyl-3-piperidyl]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) 1.78 5.96 -39.29 2 2 1 20 231.363 2 ↓
Lo Low (pH 4.5-6) 1.78 7.89 -101.6 3 2 2 21 232.371 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3R)-3-methyl-3-piperidyl]methyl]isoindoline 2-[[(3R)-3-methyl-3-piperidyl]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) 1.78 5.89 -38.84 2 2 1 20 231.363 2 ↓
Lo Low (pH 4.5-6) 1.78 7.9 -101.73 3 2 2 21 232.371 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3S)-3-propyl-3-piperidyl]methyl]isoindoline 2-[[(3S)-3-propyl-3-piperidyl]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) 2.67 7.13 -40.38 2 2 1 20 259.417 4 ↓
Lo Low (pH 4.5-6) 2.67 9.13 -103.39 3 2 2 21 260.425 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3R)-3-propyl-3-piperidyl]methyl]isoindoline 2-[[(3R)-3-propyl-3-piperidyl]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) 2.67 7.2 -41.2 2 2 1 20 259.417 4 ↓
Lo Low (pH 4.5-6) 2.67 9.1 -110.75 3 2 2 21 260.425 4 ↓

Parameters Provided:

ring.id = 294880
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 = 294880 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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