UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-[[benzyl(cyclopropyl)amino]methyl]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one 6-[[benzyl(cyclopropyl)amino]met…

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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) 1.21 6.93 -11.68 1 6 0 67 309.373 5 ↓
Mid Mid (pH 6-8) 1.21 8.98 -51.82 2 6 1 68 310.381 5 ↓
Mid Mid (pH 6-8) 1.66 6.21 -46.9 1 6 0 71 309.373 5 ↓

Analogs

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Popular Name: 6-[[cyclopropyl-[(4-ethylphenyl)methyl]amino]methyl]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one 6-[[cyclopropyl-[(4-ethylphenyl)…

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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) 2.12 8.4 -11.54 1 6 0 67 337.427 6 ↓
Mid Mid (pH 6-8) 2.12 10.45 -51.88 2 6 1 68 338.435 6 ↓
Mid Mid (pH 6-8) 2.58 7.26 -47.42 1 6 0 71 337.427 6 ↓

Analogs

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Popular Name: 6-[[(4-chlorophenyl)methyl-cyclopropyl-amino]methyl]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one 6-[[(4-chlorophenyl)methyl-cyclo…

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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) 1.88 7.45 -12.4 1 6 0 67 343.818 5 ↓
Mid Mid (pH 6-8) 2.34 6.73 -50.8 1 6 0 71 343.818 5 ↓
Mid Mid (pH 6-8) 1.88 9.5 -56.42 2 6 1 68 344.826 5 ↓

Analogs

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Popular Name: 6-[[cyclopropyl-[(3-fluorophenyl)methyl]amino]methyl]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one 6-[[cyclopropyl-[(3-fluorophenyl…

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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) 1.35 6.99 -13.38 1 6 0 67 327.363 5 ↓
Mid Mid (pH 6-8) 1.35 9.04 -56.34 2 6 1 68 328.371 5 ↓
Mid Mid (pH 6-8) 1.80 6.28 -50.58 1 6 0 71 327.363 5 ↓

Analogs

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Popular Name: 6-[[cyclopropyl(p-tolylmethyl)amino]methyl]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one 6-[[cyclopropyl(p-tolylmethyl)am…

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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) 1.66 7.63 -11.66 1 6 0 67 323.4 5 ↓
Mid Mid (pH 6-8) 1.66 9.68 -51.86 2 6 1 68 324.408 5 ↓
Mid Mid (pH 6-8) 2.11 6.5 -47.47 1 6 0 71 323.4 5 ↓

Parameters Provided:

ring.id = 25045
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 = 25045 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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