UCSF
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Analogs

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

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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) -0.35 6.32 -49.93 1 7 0 83 278.312 1 ↓
Mid Mid (pH 6-8) -0.35 5.85 -51.79 0 7 -1 82 277.304 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) -0.35 6.64 -56.06 1 7 0 83 278.312 1 ↓
Mid Mid (pH 6-8) -0.35 6.17 -50.93 0 7 -1 82 277.304 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl)-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-(6,8-dihydro-5H-imidazo[1…

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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) -0.01 7.22 -53.79 1 7 0 83 292.339 2 ↓
Mid Mid (pH 6-8) -0.01 6.76 -49.54 0 7 -1 82 291.331 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl)-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-(6,8-dihydro-5H-imidazo[1…

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) -0.01 7.13 -54.72 1 7 0 83 292.339 2 ↓
Mid Mid (pH 6-8) -0.01 6.67 -49.92 0 7 -1 82 291.331 2 ↓

Parameters Provided:

ring.id = 311477
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 = 311477 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=311477&filter.purchasability=annotated

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