UCSF
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Analogs

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Popular Name: 2-[[5-(4-ethylphenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-methyl-1-pipe 2-[[5-(4-ethylphenyl)-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) 0.21 11.92 -32.23 3 7 1 92 425.582 5 ↓
Mid Mid (pH 6-8) 2.26 11.94 -13.38 2 7 0 91 424.574 5 ↓

Analogs

33679576
33679576

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Popular Name: 2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-[(2S)-2-ethyl-1 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) 0.35 11.34 -32.31 3 8 1 101 455.608 7 ↓
Mid Mid (pH 6-8) 2.40 11.32 -12.08 2 8 0 100 454.6 7 ↓
Mid Mid (pH 6-8) 2.40 11.34 -13.09 2 8 0 100 454.6 7 ↓

Analogs

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Popular Name: 1-[(3S,5R)-3,5-dimethyl-1-piperidyl]-2-[[4-imino-3-methyl-5-(m-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-6- 1-[(3S,5R)-3,5-dimethyl-1-piperi…

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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) 0.19 11.75 -31.83 3 7 1 92 425.582 4 ↓
Mid Mid (pH 6-8) 2.46 11.75 -13.51 2 7 0 91 424.574 4 ↓

Analogs

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

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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) 0.22 11.01 -32.62 3 8 1 101 455.608 6 ↓
Mid Mid (pH 6-8) 2.27 10.97 -16.08 2 8 0 100 454.6 6 ↓

Analogs

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

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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) 0.22 11.09 -32.41 3 8 1 101 455.608 6 ↓
Mid Mid (pH 6-8) 2.27 11.05 -15.41 2 8 0 100 454.6 6 ↓

Parameters Provided:

ring.id = 581545
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 = 581545 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=581545&filter.purchasability=annotated

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