UCSF
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Analogs

34872893
34872893

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Popular Name: N-benzyl-2-[[5-(3-chloro-4-methyl-phenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl N-benzyl-2-[[5-(3-chloro-4-methy…

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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) 0.35 10.65 -29.3 4 7 1 101 453.979 6 ↓
Mid Mid (pH 6-8) 2.62 10.75 -10.95 3 7 0 99 452.971 6 ↓

Analogs

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Popular Name: N-benzyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamid N-benzyl-2-[[4-imino-5-(3-methox…

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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) -0.67 8.85 -30.23 4 8 1 110 435.533 7 ↓
Mid Mid (pH 6-8) 1.60 8.89 -12.43 3 8 0 109 434.525 7 ↓

Analogs

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

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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) 0.18 10.44 -29.78 4 8 1 110 463.587 8 ↓
Mid Mid (pH 6-8) 2.23 10.55 -11.61 3 8 0 109 462.579 8 ↓

Analogs

33690079
33690079

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Popular Name: N-benzyl-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamid N-benzyl-2-[[4-imino-5-(4-methox…

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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) -0.65 8.85 -29.92 4 8 1 110 435.533 7 ↓
Mid Mid (pH 6-8) 1.41 8.88 -11.41 3 8 0 109 434.525 7 ↓

Parameters Provided:

ring.id = 581536
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 = 581536 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=581536&filter.purchasability=annotated

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