UCSF
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Analogs

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Popular Name: (5R)-2-amino-5-[[(3R,5S)-5-(isobutoxymethyl)-2-oxo-tetrahydrofuran-3-yl]methyl]thiazol-4-one (5R)-2-amino-5-[[(3R,5S)-5-(isob…

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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) -0.34 3.42 -20.46 2 6 0 91 300.38 6 ↓
Lo Low (pH 4.5-6) -0.34 4.51 -47.19 3 6 1 93 301.388 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-2-amino-5-[[(3R,5R)-5-(isobutoxymethyl)-2-oxo-tetrahydrofuran-3-yl]methyl]thiazol-4-one (5R)-2-amino-5-[[(3R,5R)-5-(isob…

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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) -0.34 3.36 -20.2 2 6 0 91 300.38 6 ↓
Lo Low (pH 4.5-6) -0.34 4.45 -46.91 3 6 1 93 301.388 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-2-amino-5-[[(3S,5S)-5-(isobutoxymethyl)-2-oxo-tetrahydrofuran-3-yl]methyl]thiazol-4-one (5R)-2-amino-5-[[(3S,5S)-5-(isob…

Find On: PubMed — Wikipedia — Google

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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) -0.34 3.4 -20.32 2 6 0 91 300.38 6 ↓
Lo Low (pH 4.5-6) -0.34 4.49 -43.31 3 6 1 93 301.388 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-2-amino-5-[[(3S,5R)-5-(isobutoxymethyl)-2-oxo-tetrahydrofuran-3-yl]methyl]thiazol-4-one (5R)-2-amino-5-[[(3S,5R)-5-(isob…

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) -0.34 3.39 -20.47 2 6 0 91 300.38 6 ↓
Lo Low (pH 4.5-6) -0.34 4.48 -43.31 3 6 1 93 301.388 6 ↓

Parameters Provided:

ring.id = 17071
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 = 17071 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=17071&filter.purchasability=annotated

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