UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 0.08 9.55 -35.85 4 8 1 110 435.533 6 ↓
Mid Mid (pH 6-8) 2.34 9.53 -15.37 3 8 0 109 434.525 6 ↓

Analogs

37866410
37866410

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

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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) 0.94 11.24 -35.11 4 8 1 110 463.587 8 ↓
Mid Mid (pH 6-8) 3.00 11.25 -15.56 3 8 0 109 462.579 8 ↓

Analogs

33671983
33671983

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Popular Name: N-(2-ethoxyphenyl)-2-[[4-imino-3-methyl-5-(p-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetam N-(2-ethoxyphenyl)-2-[[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) 0.43 10.61 -33.06 4 8 1 110 449.56 7 ↓
Mid Mid (pH 6-8) 2.48 10.57 -13.65 3 8 0 109 448.552 7 ↓

Analogs

33773919
33773919

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Popular Name: N-(3,4-dimethylphenyl)-2-[[4-imino-3-methyl-5-(m-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]ac N-(3,4-dimethylphenyl)-2-[[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) 0.85 11.47 -33.95 4 7 1 101 433.561 5 ↓
Mid Mid (pH 6-8) 3.11 11.46 -15.43 3 7 0 99 432.553 5 ↓

Analogs

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

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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) 0.05 9.56 -36.28 4 8 1 110 435.533 6 ↓
Mid Mid (pH 6-8) 2.32 9.54 -17.88 3 8 0 109 434.525 6 ↓

Analogs

33682703
33682703

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Popular Name: N-(4-ethylphenyl)-2-[[4-imino-3-methyl-5-(m-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetami N-(4-ethylphenyl)-2-[[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) 0.94 11.7 -33.73 4 7 1 101 433.561 6 ↓
Mid Mid (pH 6-8) 3.20 11.66 -13.92 3 7 0 99 432.553 6 ↓

Analogs

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Popular Name: N-(4-ethoxyphenyl)-2-[[4-imino-3-methyl-5-(m-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetam N-(4-ethoxyphenyl)-2-[[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) 0.45 10.48 -35.15 4 8 1 110 449.56 7 ↓
Mid Mid (pH 6-8) 2.72 10.43 -14.78 3 8 0 109 448.552 7 ↓

Analogs

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Popular Name: N-(2-chlorophenyl)-2-[[4-imino-3-methyl-5-(m-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetam N-(2-chlorophenyl)-2-[[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) 0.65 10.89 -32.52 4 7 1 101 439.952 5 ↓
Mid Mid (pH 6-8) 0.65 10.73 -28.32 4 7 1 101 439.952 5 ↓
Mid Mid (pH 6-8) 2.92 10.84 -12.64 3 7 0 99 438.944 5 ↓

Analogs

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Popular Name: N-(3,4-dimethylphenyl)-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sul N-(3,4-dimethylphenyl)-2-[[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) 0.48 10.11 -35.21 4 8 1 110 449.56 6 ↓
Mid Mid (pH 6-8) 2.53 10.07 -14.61 3 8 0 109 448.552 6 ↓

Analogs

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

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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) 0.08 9.12 -36.44 4 9 1 119 465.559 8 ↓
Mid Mid (pH 6-8) 2.14 9.06 -15.25 3 9 0 118 464.551 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.10 9.56 -35.17 4 8 1 110 435.533 6 ↓
Mid Mid (pH 6-8) 2.16 9.52 -14.54 3 8 0 109 434.525 6 ↓

Parameters Provided:

ring.id = 581542
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 = 581542 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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