UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11816154
11816154
11816157
11816157
11816160
11816160

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Popular Name: 3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[[(1R)-isochroman-1-yl]methyl]propa 3-[(2S)-2-[(3,4-dimethoxyphenyl)…

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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) 2.54 -2.82 -20.41 2 7 0 86 452.551 9 ↓

Analogs

11816157
11816157
11816160
11816160
11816152
11816152

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[[(1R)-isochroman-1-yl]methyl]propa 3-[(2R)-2-[(3,4-dimethoxyphenyl)…

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) 2.54 -2.32 -18.49 2 7 0 86 452.551 9 ↓

Analogs

11816160
11816160
11816152
11816152
11816154
11816154

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[[(1S)-isochroman-1-yl]methyl]propa 3-[(2S)-2-[(3,4-dimethoxyphenyl)…

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) 2.54 -2.88 -21.01 2 7 0 86 452.551 9 ↓

Analogs

11816152
11816152
11816154
11816154

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[[(1S)-isochroman-1-yl]methyl]propa 3-[(2R)-2-[(3,4-dimethoxyphenyl)…

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) 2.54 -2.44 -18.21 2 7 0 86 452.551 9 ↓

Parameters Provided:

ring.id = 48703
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 = 48703 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=48703&filter.purchasability=annotated

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