UCSF
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Analogs

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Popular Name: 6-[[(2R)-2-benzylpyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one 6-[[(2R)-2-benzylpyrrolidin-1-yl…

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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) 1.64 7.69 -10.7 1 6 0 67 323.4 4 ↓
Mid Mid (pH 6-8) 2.09 7.12 -45.13 1 6 0 71 323.4 4 ↓
Mid Mid (pH 6-8) 1.64 9.55 -49.15 2 6 1 68 324.408 4 ↓

Analogs

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Popular Name: 6-[[(2S)-2-benzylpyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one 6-[[(2S)-2-benzylpyrrolidin-1-yl…

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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) 1.64 7.83 -10.76 1 6 0 67 323.4 4 ↓
Mid Mid (pH 6-8) 2.09 7.01 -41.48 1 6 0 71 323.4 4 ↓
Mid Mid (pH 6-8) 1.64 9.68 -49.56 2 6 1 68 324.408 4 ↓

Analogs

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Popular Name: 6-[[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-on 6-[[(2R)-2-[(3-fluorophenyl)meth…

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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) 1.78 6.9 -14.3 1 6 0 67 341.39 4 ↓
Lo Low (pH 4.5-6) 1.78 9.1 -60.61 2 6 1 68 342.398 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-on 6-[[(2S)-2-[(3-fluorophenyl)meth…

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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) 1.78 7.9 -11.36 1 6 0 67 341.39 4 ↓
Lo Low (pH 4.5-6) 1.78 9.75 -53.44 2 6 1 68 342.398 4 ↓

Analogs

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Popular Name: 6-[[(2R)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-on 6-[[(2R)-2-[(4-fluorophenyl)meth…

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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) 1.80 7.76 -12.78 1 6 0 67 341.39 4 ↓
Mid Mid (pH 6-8) 1.80 9.62 -54.8 2 6 1 68 342.398 4 ↓
Mid Mid (pH 6-8) 2.26 7.19 -50.23 1 6 0 71 341.39 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-on 6-[[(2S)-2-[(4-fluorophenyl)meth…

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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) 1.80 7.9 -12.81 1 6 0 67 341.39 4 ↓
Mid Mid (pH 6-8) 1.80 9.75 -55.07 2 6 1 68 342.398 4 ↓
Mid Mid (pH 6-8) 2.26 7.08 -45.41 1 6 0 71 341.39 4 ↓

Parameters Provided:

ring.id = 25023
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 = 25023 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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