UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

15935271
15935271
15935323
15935323
15937363
15937363

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Popular Name: N-benzyl-2-[(3R,4R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-pentyl-pyrrolidin-3-yl]acetamide N-benzyl-2-[(3R,4R)-1-[(4-methox…

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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) 4.94 13.1 -20.06 1 5 0 59 422.569 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[(3R,4R)-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-pyrrolidin-3-yl]acetamide N-benzyl-2-[(3R,4R)-1-[(4-methox…

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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) 2.87 10.13 -20.18 1 5 0 59 366.461 7 ↓

Analogs

15935323
15935323
15937363
15937363
15935148
15935148

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Popular Name: N-[(4-methoxyphenyl)methyl]-2-[(3R,4R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-pentyl-pyrrolidin-3-yl]ac N-[(4-methoxyphenyl)methyl]-2-[(…

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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) 5.00 12.4 -20.93 1 6 0 68 452.595 12 ↓

Analogs

15937363
15937363
15935148
15935148

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R,4R)-1-benzyl-2-oxo-4-pentyl-pyrrolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide 2-[(3R,4R)-1-benzyl-2-oxo-4-pent…

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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) 4.94 13.1 -20.04 1 5 0 59 422.569 11 ↓

Analogs

34218577
34218577
61923211
61923211
61923311
61923311

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Popular Name: N-benzyl-2-[(3R,4R)-1-benzyl-4-methyl-2-oxo-pyrrolidin-3-yl]acetamide N-benzyl-2-[(3R,4R)-1-benzyl-4-m…

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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) 2.82 10.83 -19.48 1 4 0 49 336.435 6 ↓

Analogs

15937346
15937346
34344122
34344122
34344123
34344123
34344124
34344124
34344125
34344125

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[(3R,4R)-1-benzyl-2-oxo-4-pentyl-pyrrolidin-3-yl]acetamide N-benzyl-2-[(3R,4R)-1-benzyl-2-o…

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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) 4.89 13.8 -19.23 1 4 0 49 392.543 10 ↓

Parameters Provided:

ring.id = 253811
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 = 253811 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=253811&filter.purchasability=annotated

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