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Analogs

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Popular Name: (5R)-5-(2,2-diethylmorpholin-4-yl)-1-isobutyl-4,5,6,7-tetrahydroindazole-3-carboxylic (5R)-5-(2,2-diethylmorpholin-4-y…

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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) 3.65 8.72 -64.4 0 6 -1 70 362.494 6 ↓
Mid Mid (pH 6-8) 3.65 10.31 -71.13 1 6 0 72 363.502 6 ↓

Analogs

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Popular Name: (5S)-5-(2,2-diethylmorpholin-4-yl)-1-isobutyl-4,5,6,7-tetrahydroindazole-3-carboxylic (5S)-5-(2,2-diethylmorpholin-4-y…

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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) 3.65 8.78 -60.45 0 6 -1 70 362.494 6 ↓
Mid Mid (pH 6-8) 3.65 10.29 -71.08 1 6 0 72 363.502 6 ↓

Analogs

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Popular Name: (5R)-5-(2,2-dimethylmorpholin-4-yl)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic (5R)-5-(2,2-dimethylmorpholin-4-…

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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) 2.41 6.56 -64.07 0 6 -1 70 320.413 4 ↓
Mid Mid (pH 6-8) 2.41 8.63 -70.75 1 6 0 72 321.421 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(2,2-dimethylmorpholin-4-yl)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic (5S)-5-(2,2-dimethylmorpholin-4-…

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) 2.41 6.51 -64.08 0 6 -1 70 320.413 4 ↓
Mid Mid (pH 6-8) 2.41 8.59 -70.12 1 6 0 72 321.421 4 ↓

Parameters Provided:

ring.id = 533938
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 = 533938 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=533938&filter.purchasability=annotated

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