UCSF
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Analogs

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Popular Name: 1-isobutyl-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]tetrazole-5-thione 1-isobutyl-4-[[methyl-[(1-methyl…

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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) 0.29 8.13 -44.77 1 7 1 58 296.424 6 ↓
Mid Mid (pH 6-8) 0.29 5.69 -11.3 0 7 0 57 295.416 6 ↓

Analogs

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Popular Name: 1-tert-butyl-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]tetrazole-5-thione 1-tert-butyl-4-[[methyl-[(1-meth…

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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) 0.35 7.44 -43.84 1 7 1 58 296.424 5 ↓
Mid Mid (pH 6-8) 0.35 5 -11.2 0 7 0 57 295.416 5 ↓

Parameters Provided:

ring.id = 611902
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 = 611902 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=611902&filter.purchasability=annotated

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