UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[[(3R)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-3-piperidyl]methyl]-2-methoxy-acetami N-[[(3R)-1-[(5,7-dimethylpyrazol…

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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) 0.83 7.56 -45.39 2 7 1 73 346.455 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-3-piperidyl]methyl]-2-methoxy-acetami N-[[(3S)-1-[(5,7-dimethylpyrazol…

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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) 0.83 7.59 -44.73 2 7 1 73 346.455 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-piperidyl]methanesulfonamide N-[1-[(5,7-dimethylpyrazolo[1,5-…

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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) 0.52 4.31 -48.85 2 7 1 81 338.457 4 ↓
Hi High (pH 8-9.5) 0.52 2.07 -18.06 1 7 0 80 337.449 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(3R)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-3-piperidyl]ethyl]acetamide N-[2-[(3R)-1-[(5,7-dimethylpyraz…

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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) 1.16 7.93 -43.6 2 6 1 64 330.456 5 ↓
Hi High (pH 8-9.5) 1.16 5.71 -16.53 1 6 0 63 329.448 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(3S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-3-piperidyl]ethyl]acetamide N-[2-[(3S)-1-[(5,7-dimethylpyraz…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.16 7.97 -43.41 2 6 1 64 330.456 5 ↓
Hi High (pH 8-9.5) 1.16 5.73 -16.6 1 6 0 63 329.448 5 ↓

Parameters Provided:

ring.id = 523737
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 = 523737 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=523737&filter.purchasability=annotated

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