UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[[(6S)-5-(3-chloro-4-methyl-phenyl)-4-imino-3-methyl-6H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N- 2-[[(6S)-5-(3-chloro-4-methyl-ph…

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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) 2.47 5.22 -11.45 2 8 0 107 442.932 6 ↓

Analogs

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Popular Name: 2-[[(6R)-5-(4-bromophenyl)-4-imino-3-methyl-6H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[[(2S)-tetr 2-[[(6R)-5-(4-bromophenyl)-4-imi…

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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) 1.94 3.93 -11.02 2 8 0 104 477.388 6 ↓

Analogs

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Popular Name: 2-[[(6R)-5-(4-bromophenyl)-4-imino-3-methyl-6H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-ethoxyph 2-[[(6R)-5-(4-bromophenyl)-4-imi…

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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) 3.65 6.84 -11.36 2 8 0 104 513.421 7 ↓

Analogs

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Popular Name: 2-[[(6S)-5-(4-ethylphenyl)-4-imino-3-methyl-6H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(p-tolyl)ac 2-[[(6S)-5-(4-ethylphenyl)-4-imi…

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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) 3.82 7.99 -11.9 2 7 0 94 432.553 6 ↓
Lo Low (pH 4.5-6) 3.82 7.91 -42.46 3 7 1 96 433.561 6 ↓

Analogs

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Popular Name: 2-[[(6R)-5-(4-ethoxyphenyl)-4-imino-3-methyl-6H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-methyl- 2-[[(6R)-5-(4-ethoxyphenyl)-4-im…

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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) 2.58 6.9 -9.85 1 8 0 95 440.573 6 ↓
Lo Low (pH 4.5-6) 2.58 6.89 -44.67 2 8 1 97 441.581 6 ↓

Parameters Provided:

ring.id = 345778
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 = 345778 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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