UCSF
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Analogs

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Popular Name: 3-(4-benzylpiperidine-1-carbonyl)-6-methyl-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 3-(4-benzylpiperidine-1-carbonyl…

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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) 3.58 4.96 -48 0 7 -1 91 383.453 3 ↓
Lo Low (pH 4.5-6) 3.12 6.87 -11.4 1 7 0 88 384.461 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-benzylpiperidine-1-carbonyl)-6-propyl-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 3-(4-benzylpiperidine-1-carbonyl…

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) 4.46 6.7 -48.87 0 7 -1 91 411.507 5 ↓
Lo Low (pH 4.5-6) 4.00 8.59 -10.92 1 7 0 88 412.515 5 ↓

Parameters Provided:

ring.id = 564426
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 = 564426 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=564426&filter.purchasability=annotated

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