UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R)-4-(3-chloro-4-hydroxy-phenyl)-1-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (4R)-4-(3-chloro-4-hydroxy-pheny…

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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) 1.89 0.67 -10.32 2 5 0 71 277.711 1 ↓
Ref Reference (pH 7) 1.70 3.33 -10.87 2 5 0 67 277.711 1 ↓
Hi High (pH 8-9.5) 1.89 1.44 -47.35 1 5 -1 73 276.703 1 ↓

Analogs

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Popular Name: (4S)-1-tert-butyl-4-(2,4-dichlorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (4S)-1-tert-butyl-4-(2,4-dichlor…

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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) 3.97 6.22 -6.55 1 4 0 50 338.238 2 ↓
Ref Reference (pH 7) 3.78 8.72 -6.58 1 4 0 47 338.238 2 ↓

Analogs

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Popular Name: methyl 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) 1.37 3.93 -13.11 1 7 0 86 315.329 5 ↓
Ref Reference (pH 7) 1.19 6.59 -13.21 1 7 0 82 315.329 5 ↓

Analogs

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Popular Name: (4S)-1-tert-butyl-4-(2,6-dichlorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (4S)-1-tert-butyl-4-(2,6-dichlor…

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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) 3.94 5.28 -6.97 1 4 0 50 338.238 2 ↓
Ref Reference (pH 7) 3.76 7.78 -7.5 1 4 0 47 338.238 2 ↓

Analogs

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

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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) 2.18 2.43 -9.83 2 5 0 71 285.347 2 ↓
Ref Reference (pH 7) 2.00 4.94 -10.06 2 5 0 67 285.347 2 ↓

Parameters Provided:

ring.id = 582448
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 = 582448 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=582448&filter.purchasability=annotated

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