UCSF
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Analogs

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Popular Name: (4R)-1-benzyl-4-(3-chlorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (4R)-1-benzyl-4-(3-chlorophenyl)…

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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) 3.75 7.37 -8.16 1 4 0 50 337.81 3 ↓
Ref Reference (pH 7) 3.56 10.03 -8.76 1 4 0 47 337.81 3 ↓

Analogs

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Popular Name: (4R)-1-[(2-chlorophenyl)methyl]-4-(3-hydroxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (4R)-1-[(2-chlorophenyl)methyl]-…

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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) 3.22 5.34 -9.6 2 5 0 71 353.809 3 ↓

Analogs

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Popular Name: (4R)-1-benzyl-4-(3-bromophenyl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (4R)-1-benzyl-4-(3-bromophenyl)-…

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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) 3.88 7.47 -8.11 1 4 0 50 382.261 3 ↓
Ref Reference (pH 7) 3.69 10.13 -8.65 1 4 0 47 382.261 3 ↓

Analogs

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Popular Name: (4R)-1-[(2-chlorophenyl)methyl]-4-(3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (4R)-1-[(2-chlorophenyl)methyl]-…

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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) 3.76 6.58 -10.24 1 5 0 60 367.836 4 ↓
Ref Reference (pH 7) 3.57 9.25 -10.72 1 5 0 56 367.836 4 ↓

Parameters Provided:

ring.id = 582457
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 = 582457 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=582457&filter.purchasability=annotated

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