UCSF
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Popular Name: (2S)-N-(3-methyl-2-oxo-4,5-dihydropyrimidin-6-yl)-2-[[(2S)-tetrahydrofuran-2-yl]methoxy]propanamide (2S)-N-(3-methyl-2-oxo-4,5-dihyd…

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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) 0.09 3.65 -35.25 1 7 0 80 283.328 5 ↓
Hi High (pH 8-9.5) 0.28 1.89 -61.89 0 7 -1 87 282.32 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(3-methyl-2-oxo-4,5-dihydropyrimidin-6-yl)-2-[[(2S)-tetrahydrofuran-2-yl]methoxy]propanamide (2R)-N-(3-methyl-2-oxo-4,5-dihyd…

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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) 0.09 3.65 -36.33 1 7 0 80 283.328 5 ↓
Hi High (pH 8-9.5) 0.28 1.89 -63.42 0 7 -1 87 282.32 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(3-methyl-2-oxo-4,5-dihydropyrimidin-6-yl)-2-[[(2R)-tetrahydrofuran-2-yl]methoxy]propanamide (2S)-N-(3-methyl-2-oxo-4,5-dihyd…

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) 0.09 3.58 -36.42 1 7 0 80 283.328 5 ↓
Hi High (pH 8-9.5) 0.28 1.8 -63.6 0 7 -1 87 282.32 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(3-methyl-2-oxo-4,5-dihydropyrimidin-6-yl)-2-[[(2R)-tetrahydrofuran-2-yl]methoxy]propanamide (2R)-N-(3-methyl-2-oxo-4,5-dihyd…

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) 0.09 3.58 -35.32 1 7 0 80 283.328 5 ↓
Hi High (pH 8-9.5) 0.28 1.8 -61.74 0 7 -1 87 282.32 5 ↓

Parameters Provided:

ring.id = 548137
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 = 548137 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=548137&filter.purchasability=annotated

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