UCSF
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Analogs

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Popular Name: 3,5-dimethyl-N-[(1S)-1-methyl-2-morpholino-ethyl]-1H-pyrazole-4-sulfonamide 3,5-dimethyl-N-[(1S)-1-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) -0.04 -1.41 -9.8 2 7 0 87 302.4 5 ↓
Mid Mid (pH 6-8) -0.04 0.66 -46.88 3 7 1 89 303.408 5 ↓

Analogs

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Popular Name: 3,5-dimethyl-N-[(1R)-1-methyl-2-morpholino-ethyl]-1H-pyrazole-4-sulfonamide 3,5-dimethyl-N-[(1R)-1-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) -0.04 -1.44 -10.79 2 7 0 87 302.4 5 ↓
Mid Mid (pH 6-8) -0.04 0.87 -45.43 3 7 1 89 303.408 5 ↓

Analogs

40808260
40808260
48904191
48904191
48904193
48904193
48904195
48904195
48904699
48904699

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Popular Name: N-(2-cyanoethyl)-N-(2-morpholinoethyl)-1H-pyrazole-4-sulfonamide N-(2-cyanoethyl)-N-(2-morpholino…

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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) -1.11 -0.41 -16.51 1 8 0 102 313.383 7 ↓
Mid Mid (pH 6-8) -1.11 1.85 -61.45 2 8 1 104 314.391 7 ↓

Parameters Provided:

ring.id = 393115
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 = 393115 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=393115&filter.purchasability=annotated

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