UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methyl-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 3-(3,4-dihydro-1H-isoquinoline-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) 2.39 2.88 -47.5 0 7 -1 91 341.372 1 ↓
Lo Low (pH 4.5-6) 1.94 4.77 -11.47 1 7 0 88 342.38 1 ↓

Analogs

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Popular Name: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-ethyl-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 3-(3,4-dihydro-1H-isoquinoline-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) 2.77 3.86 -48.03 0 7 -1 91 355.399 2 ↓
Lo Low (pH 4.5-6) 2.31 5.74 -11.28 1 7 0 88 356.407 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-isobutyl-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 3-(3,4-dihydro-1H-isoquinoline-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) 3.52 5.14 -48.64 0 7 -1 91 383.453 3 ↓
Lo Low (pH 4.5-6) 3.06 6.8 -10.81 1 7 0 88 384.461 3 ↓

Parameters Provided:

ring.id = 564420
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 = 564420 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=564420&filter.purchasability=annotated

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