UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

539327
539327

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Popular Name: (6S)-6-(3-nitrophenyl)-1-phenyl-6,7-dihydro-5H-pyrazolo[3,4-d]pyrimidin-4-one (6S)-6-(3-nitrophenyl)-1-phenyl-…

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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) 2.13 8.35 -19.96 2 8 0 105 335.323 3 ↓
Lo Low (pH 4.5-6) 2.13 8.33 -45.16 3 8 1 106 336.331 3 ↓

Analogs

539326
539326

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-(3-nitrophenyl)-1-phenyl-6,7-dihydro-5H-pyrazolo[3,4-d]pyrimidin-4-one (6R)-6-(3-nitrophenyl)-1-phenyl-…

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) 2.13 8.35 -20.34 2 8 0 105 335.323 3 ↓
Lo Low (pH 4.5-6) 2.13 8.49 -44.7 3 8 1 106 336.331 3 ↓

Parameters Provided:

ring.id = 221153
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 = 221153 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=221153&filter.purchasability=annotated

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