UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13128145
13128145
8324573
8324573
8324575
8324575

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Popular Name: 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-[5-methyl-2-(p-tolyl)pyrazol-3-yl]acetamide 2-[(2S)-2-(2,5-dimethoxyphenyl)p…

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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) 4.06 12.07 -42.9 2 7 1 70 435.548 7 ↓

Analogs

8324573
8324573
8324575
8324575
13128144
13128144

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-[5-methyl-2-(p-tolyl)pyrazol-3-yl]acetamide 2-[(2R)-2-(2,5-dimethoxyphenyl)p…

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) 4.06 11.29 -38.18 2 7 1 70 435.548 7 ↓

Analogs

9744821
9744821
9744825
9744825

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-[5-methyl-2-(p-tolyl)pyrazol-3-yl]acetamide 2-[(2S)-2-(2,4-dimethoxyphenyl)p…

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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) 4.06 12.02 -45.91 2 7 1 70 435.548 7 ↓
Hi High (pH 8-9.5) 4.06 10.44 -13.87 1 7 0 69 434.54 7 ↓

Analogs

9744821
9744821
9744825
9744825

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-[5-methyl-2-(p-tolyl)pyrazol-3-yl]acetamide 2-[(2R)-2-(2,4-dimethoxyphenyl)p…

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) 4.06 11.33 -43.22 2 7 1 70 435.548 7 ↓
Hi High (pH 8-9.5) 4.06 9.11 -15.51 1 7 0 69 434.54 7 ↓

Parameters Provided:

ring.id = 115402
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 = 115402 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=115402&filter.purchasability=annotated

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