UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 7-[[(2R,4R)-4-methoxypyrrolidin-2-yl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine 7-[[(2R,4R)-4-methoxypyrrolidin-…

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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) -0.36 2.89 -87.55 3 5 2 48 238.335 3 ↓
Hi High (pH 8-9.5) -0.36 1.07 -8.08 1 5 0 42 236.319 3 ↓
Hi High (pH 8-9.5) -0.36 1.53 -28.64 2 5 1 44 237.327 3 ↓

Analogs

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Popular Name: 7-[[(2R,4S)-4-methoxypyrrolidin-2-yl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine 7-[[(2R,4S)-4-methoxypyrrolidin-…

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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) -0.36 2.9 -88.88 3 5 2 48 238.335 3 ↓
Hi High (pH 8-9.5) -0.36 1.54 -29.59 2 5 1 44 237.327 3 ↓
Hi High (pH 8-9.5) -0.36 1.08 -7.67 1 5 0 42 236.319 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(2S,4R)-4-methoxypyrrolidin-2-yl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine 7-[[(2S,4R)-4-methoxypyrrolidin-…

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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) -0.36 2.82 -88.8 3 5 2 48 238.335 3 ↓
Hi High (pH 8-9.5) -0.36 1.02 -7.96 1 5 0 42 236.319 3 ↓
Hi High (pH 8-9.5) -0.36 1.48 -28.54 2 5 1 44 237.327 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine 7-[[(2S,4S)-4-methoxypyrrolidin-…

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) -0.36 2.85 -90.12 3 5 2 48 238.335 3 ↓
Hi High (pH 8-9.5) -0.36 1.59 -29.85 2 5 1 44 237.327 3 ↓
Hi High (pH 8-9.5) -0.36 1.12 -7.76 1 5 0 42 236.319 3 ↓

Parameters Provided:

ring.id = 98966
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 = 98966 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=98966&filter.purchasability=annotated

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