UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 7-[(3-bromophenyl)methyl]-6-hydroxy-3-methyl-8-sulfanyl-purin-2-one 7-[(3-bromophenyl)methyl]-6-hydr…

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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) 2.33 3.45 -92.7 0 6 -2 82 365.212 2 ↓
Lo Low (pH 4.5-6) 1.42 7.18 -11.83 2 6 0 76 367.228 2 ↓

Analogs

5447786
5447786
627151
627151

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Popular Name: 7-[2-hydroxy-3-(1-naphthyloxy)propyl]-3-methyl-8-sulfanyl-purine-2,6-dione 7-[2-hydroxy-3-(1-naphthyloxy)pr…

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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) 2.15 3.01 -100.25 1 8 -2 111 396.428 5 ↓
Mid Mid (pH 6-8) 1.23 6.78 -16.72 3 8 0 105 398.444 5 ↓

Parameters Provided:

ring.id = 96828
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 = 96828 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=96828&filter.purchasability=annotated

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