UCSF
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Analogs

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Popular Name: (1R)-N-[(1S)-1-cyclopentylethyl]-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethanamine (1R)-N-[(1S)-1-cyclopentylethyl]…

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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) 3.23 8.47 -49.53 2 4 1 47 287.431 4 ↓
Hi High (pH 8-9.5) 3.23 7.66 -8.66 1 4 0 42 286.423 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1S)-1-cyclopentylethyl]-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethanamine (1S)-N-[(1S)-1-cyclopentylethyl]…

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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) 3.23 8.72 -49.2 2 4 1 47 287.431 4 ↓
Hi High (pH 8-9.5) 3.23 7.98 -7.2 1 4 0 42 286.423 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(1R)-1-cyclopentylethyl]-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethanamine (1R)-N-[(1R)-1-cyclopentylethyl]…

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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) 3.23 8.66 -49.18 2 4 1 47 287.431 4 ↓
Hi High (pH 8-9.5) 3.23 7.65 -8.54 1 4 0 42 286.423 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1R)-1-cyclopentylethyl]-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethanamine (1S)-N-[(1R)-1-cyclopentylethyl]…

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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) 3.23 8.59 -49.48 2 4 1 47 287.431 4 ↓
Hi High (pH 8-9.5) 3.23 7.63 -7.55 1 4 0 42 286.423 4 ↓

Analogs

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Popular Name: (1S)-1-cyclopentyl-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]ethanamine (1S)-1-cyclopentyl-N-[(2-methylp…

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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) 2.45 7.81 -53.15 2 4 1 47 259.377 4 ↓
Hi High (pH 8-9.5) 2.45 6.86 -7.98 1 4 0 42 258.369 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopentyl-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]ethanamine (1R)-1-cyclopentyl-N-[(2-methylp…

Find On: PubMed — Wikipedia — Google

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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) 2.45 7.78 -53.04 2 4 1 47 259.377 4 ↓
Hi High (pH 8-9.5) 2.45 6.55 -7.84 1 4 0 42 258.369 4 ↓

Parameters Provided:

ring.id = 533685
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 = 533685 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=533685&filter.purchasability=annotated

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