UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36875472
36875472

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Popular Name: N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[methyl(p-tolylsulfonyl)amino]acetamide N-[(3R)-1-benzylpyrrolidin-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) 2.85 8.18 -52.18 2 6 1 71 402.54 7 ↓

Analogs

36875471
36875471

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Popular Name: N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[methyl(p-tolylsulfonyl)amino]acetamide N-[(3S)-1-benzylpyrrolidin-3-yl]…

Find On: PubMed — Wikipedia — Google

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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) 2.85 8.04 -51.34 2 6 1 71 402.54 7 ↓

Analogs

36877025
36877025
36663730
36663730
36663732
36663732
36663735
36663735
36663737
36663737

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Popular Name: (2S)-N-[(3R)-1-benzylpyrrolidin-3-yl]-3-methyl-2-(p-tolylsulfonylamino)butanamide (2S)-N-[(3R)-1-benzylpyrrolidin-…

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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) 3.22 8.24 -54.88 3 6 1 80 430.594 8 ↓
Hi High (pH 8-9.5) 3.40 6.49 -42.81 2 6 0 86 429.586 8 ↓

Analogs

36663730
36663730
36663732
36663732
36663735
36663735
36663737
36663737
36877022
36877022

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-3-methyl-2-(p-tolylsulfonylamino)butanamide (2S)-N-[(3S)-1-benzylpyrrolidin-…

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) 3.22 8.25 -55.95 3 6 1 80 430.594 8 ↓
Hi High (pH 8-9.5) 3.40 6.5 -41.64 2 6 0 86 429.586 8 ↓

Parameters Provided:

ring.id = 120341
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 = 120341 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=120341&filter.purchasability=annotated

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