UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40520702
40520702
40520764
40520764
40520767
40520767
40520770
40520770
40520773
40520773

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Popular Name: (2S)-2-[(2S,3R)-3-(butylamino)-5-oxo-tetrahydrofuran-2-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo (2S)-2-[(2S,3R)-3-(butylamino)-5…

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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) 1.58 7.99 -60.58 5 9 1 139 463.551 10 ↓
Hi High (pH 8-9.5) 1.58 6.78 -13.98 4 9 0 134 462.543 10 ↓
Hi High (pH 8-9.5) 1.58 8.54 -40.16 4 9 0 142 462.543 10 ↓

Analogs

40520702
40520702
40520764
40520764
40520767
40520767
40520770
40520770
40520773
40520773

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2S,3S)-3-(butylamino)-5-oxo-tetrahydrofuran-2-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo (2S)-2-[(2S,3S)-3-(butylamino)-5…

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) 1.58 7.27 -63.48 5 9 1 139 463.551 10 ↓
Hi High (pH 8-9.5) 1.58 5.89 -14.15 4 9 0 134 462.543 10 ↓
Hi High (pH 8-9.5) 1.58 7.74 -48.93 4 9 0 142 462.543 10 ↓

Analogs

40520702
40520702
40520764
40520764
40520767
40520767
40520770
40520770
40520773
40520773

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2R,3R)-3-(butylamino)-5-oxo-tetrahydrofuran-2-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo (2S)-2-[(2R,3R)-3-(butylamino)-5…

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) 1.58 7.55 -71.26 5 9 1 139 463.551 10 ↓
Hi High (pH 8-9.5) 1.58 6.08 -16.56 4 9 0 134 462.543 10 ↓
Hi High (pH 8-9.5) 1.58 7.86 -70.13 4 9 0 142 462.543 10 ↓

Analogs

40520702
40520702
40520764
40520764
40520767
40520767
40520770
40520770
40520773
40520773

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2R,3S)-3-(butylamino)-5-oxo-tetrahydrofuran-2-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo (2S)-2-[(2R,3S)-3-(butylamino)-5…

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) 1.58 8.22 -63.28 5 9 1 139 463.551 10 ↓
Hi High (pH 8-9.5) 1.58 7.37 -17.68 4 9 0 134 462.543 10 ↓
Hi High (pH 8-9.5) 1.58 8.76 -45.19 4 9 0 142 462.543 10 ↓

Parameters Provided:

ring.id = 597299
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 = 597299 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=597299&filter.purchasability=annotated

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