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Analogs

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

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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) -0.38 4.33 -89.61 3 5 2 56 236.319 1 ↓
Mid Mid (pH 6-8) -0.38 3.87 -43.86 2 5 1 55 235.311 1 ↓

Analogs

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

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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) -0.38 4.33 -98.59 3 5 2 56 236.319 1 ↓
Mid Mid (pH 6-8) -0.38 3.87 -44.94 2 5 1 55 235.311 1 ↓

Analogs

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

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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) -0.05 4.86 -100.41 3 5 2 56 250.346 2 ↓
Mid Mid (pH 6-8) -0.05 4.4 -50.37 2 5 1 55 249.338 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) -0.05 4.83 -97.38 3 5 2 56 250.346 2 ↓
Mid Mid (pH 6-8) -0.05 4.36 -44.39 2 5 1 55 249.338 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.51 5.64 -101.11 3 5 2 56 264.373 3 ↓
Mid Mid (pH 6-8) 0.51 5.18 -50.74 2 5 1 55 263.365 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.51 5.6 -98.05 3 5 2 56 264.373 3 ↓
Mid Mid (pH 6-8) 0.51 5.14 -44.63 2 5 1 55 263.365 3 ↓

Parameters Provided:

ring.id = 306391
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 = 306391 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=306391&filter.purchasability=annotated

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