UCSF
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Analogs

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Popular Name: 7-[[(3S)-3-methylpyrrolidin-3-yl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine 7-[[(3S)-3-methylpyrrolidin-3-yl…

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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) 0.30 4.41 -86.62 3 4 2 39 222.336 2 ↓
Hi High (pH 8-9.5) 0.30 3.94 -42.19 2 4 1 38 221.328 2 ↓

Analogs

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Popular Name: 7-[[(3R)-3-methylpyrrolidin-3-yl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine 7-[[(3R)-3-methylpyrrolidin-3-yl…

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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) 0.30 4.62 -82.82 3 4 2 39 222.336 2 ↓
Hi High (pH 8-9.5) 0.30 4.16 -45.2 2 4 1 38 221.328 2 ↓

Analogs

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Popular Name: 7-[[(3S)-3-ethylpyrrolidin-3-yl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine 7-[[(3S)-3-ethylpyrrolidin-3-yl]…

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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) 0.63 5.06 -88.96 3 4 2 39 236.363 3 ↓
Hi High (pH 8-9.5) 0.63 4.61 -43.47 2 4 1 38 235.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(3R)-3-ethylpyrrolidin-3-yl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine 7-[[(3R)-3-ethylpyrrolidin-3-yl]…

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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) 0.63 5 -83.73 3 4 2 39 236.363 3 ↓
Hi High (pH 8-9.5) 0.63 4.53 -45.81 2 4 1 38 235.355 3 ↓

Analogs

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Popular Name: 7-[[(3S)-3-propylpyrrolidin-3-yl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine 7-[[(3S)-3-propylpyrrolidin-3-yl…

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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) 1.19 5.82 -89.74 3 4 2 39 250.39 4 ↓
Hi High (pH 8-9.5) 1.19 5.36 -43.92 2 4 1 38 249.382 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(3R)-3-propylpyrrolidin-3-yl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine 7-[[(3R)-3-propylpyrrolidin-3-yl…

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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) 1.19 5.73 -85.06 3 4 2 39 250.39 4 ↓
Hi High (pH 8-9.5) 1.19 5.27 -46.72 2 4 1 38 249.382 4 ↓

Parameters Provided:

ring.id = 306948
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 = 306948 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=306948&filter.purchasability=annotated

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