UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-methyl-1-[(3R)-3-(1H-pyrazolo[5,4-b]pyrazin-3-yl)-1-piperidyl]butan-1-one 3-methyl-1-[(3R)-3-(1H-pyrazolo[…

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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) 1.83 5.23 -15.01 1 6 0 75 287.367 3 ↓

Analogs

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Popular Name: 3-methyl-1-[(3S)-3-(1H-pyrazolo[5,4-b]pyrazin-3-yl)-1-piperidyl]butan-1-one 3-methyl-1-[(3S)-3-(1H-pyrazolo[…

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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) 1.83 5.23 -15 1 6 0 75 287.367 3 ↓

Analogs

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Popular Name: (1S)-1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)ethanol (1S)-1-(1H-pyrazolo[3,4-b]pyrazi…

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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) 0.02 -1.32 -7.03 2 5 0 75 164.168 1 ↓

Analogs

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Popular Name: (1R)-1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)ethanol (1R)-1-(1H-pyrazolo[3,4-b]pyrazi…

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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) 0.02 -1.49 -9.59 2 5 0 75 164.168 1 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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 4.54 -9.24 0 6 0 70 313.155 2 ↓

Analogs

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Popular Name: 3-Bromo-1H-pyrazolo[3,4-b]pyrazine 3-Bromo-1H-pyrazolo[3,4-b]pyrazine

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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) 1.15 1.03 -7.73 1 4 0 54 199.011 0 ↓
Hi High (pH 8-9.5) 1.15 0.88 -38.45 0 4 -1 53 198.003 0 ↓

Parameters Provided:

ring.id = 49447
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 = 49447 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=49447&filter.purchasability=annotated

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