UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[[(3S)-3-methylpyrrolidin-3-yl]methyl]isoindoline 2-[[(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) 1.86 5.14 -39.94 2 2 1 20 217.336 2 ↓
Lo Low (pH 4.5-6) 1.86 7.12 -102.79 3 2 2 21 218.344 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3R)-3-methylpyrrolidin-3-yl]methyl]isoindoline 2-[[(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) 1.86 5.13 -40.1 2 2 1 20 217.336 2 ↓
Lo Low (pH 4.5-6) 1.86 7.16 -107 3 2 2 21 218.344 2 ↓

Analogs

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Popular Name: 2-[[(3S)-3-ethylpyrrolidin-3-yl]methyl]isoindoline 2-[[(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) 2.19 6.27 -38.3 2 2 1 20 231.363 3 ↓
Lo Low (pH 4.5-6) 2.19 7.64 -108.56 3 2 2 21 232.371 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3R)-3-ethylpyrrolidin-3-yl]methyl]isoindoline 2-[[(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) 2.19 5.44 -40.62 2 2 1 20 231.363 3 ↓
Lo Low (pH 4.5-6) 2.19 7.5 -108.79 3 2 2 21 232.371 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3S)-3-propylpyrrolidin-3-yl]methyl]isoindoline 2-[[(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) 2.75 7.02 -38.77 2 2 1 20 245.39 4 ↓
Lo Low (pH 4.5-6) 2.75 8.39 -110.62 3 2 2 21 246.398 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3R)-3-propylpyrrolidin-3-yl]methyl]isoindoline 2-[[(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) 2.75 6.2 -41.48 2 2 1 20 245.39 4 ↓
Lo Low (pH 4.5-6) 2.75 8.24 -110.88 3 2 2 21 246.398 4 ↓

Parameters Provided:

ring.id = 306902
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 = 306902 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=306902&filter.purchasability=annotated

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