UCSF
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Analogs

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Popular Name: (4S,8aS)-4-(3-fluorophenyl)-3-methyl-1-[(5S)-5H-purin-6-yl]-2,4,6,8a-tetrahydropyrazolo[3,4-e][1,4]t (4S,8aS)-4-(3-fluorophenyl)-3-me…

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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) 1.36 7.11 -11.98 2 8 0 94 397.439 2 ↓

Analogs

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Popular Name: (4R,8aS)-4-(4-hydroxyphenyl)-3-methyl-1-[(5S)-5H-purin-6-yl]-2,4,6,8a-tetrahydropyrazolo[3,4-e][1,4] (4R,8aS)-4-(4-hydroxyphenyl)-3-m…

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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) 0.74 4.29 -13.29 3 9 0 114 395.448 2 ↓

Analogs

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Popular Name: (4R,8aS)-4-(3,4-difluorophenyl)-3-methyl-1-[(5S)-5H-purin-6-yl]-2,4,6,8a-tetrahydropyrazolo[3,4-e][1 (4R,8aS)-4-(3,4-difluorophenyl)-…

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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) 1.47 7.27 -13.96 2 8 0 94 415.429 2 ↓

Analogs

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Popular Name: (4S,8aR)-4-(3-hydroxy-4-methoxy-phenyl)-3-methyl-1-[(5S)-5H-purin-6-yl]-2,4,6,8a-tetrahydropyrazolo[ (4S,8aR)-4-(3-hydroxy-4-methoxy-…

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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) 0.56 4.28 -16.57 3 10 0 123 425.474 3 ↓

Parameters Provided:

ring.id = 591943
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 = 591943 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=591943&filter.purchasability=annotated

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