UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]methanamine [5-[(3S)-1,1-dioxothiolan-3-yl]-…

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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) -2.32 -5.88 -61.31 3 6 1 101 218.258 2 ↓
Hi High (pH 8-9.5) -2.32 -6.27 -15.71 2 6 0 99 217.25 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]methanamine [5-[(3R)-1,1-dioxothiolan-3-yl]-…

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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) -2.32 -5.88 -63.48 3 6 1 101 218.258 2 ↓
Hi High (pH 8-9.5) -2.32 -6.27 -16.63 2 6 0 99 217.25 2 ↓

Analogs

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Popular Name: 2-[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]ethanamine 2-[5-[(3S)-1,1-dioxothiolan-3-yl…

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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) -2.52 -5.12 -62.23 3 6 1 101 232.285 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]ethanamine 2-[5-[(3R)-1,1-dioxothiolan-3-yl…

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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) -2.52 -5.12 -64.25 3 6 1 101 232.285 3 ↓

Analogs

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Popular Name: 3-[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]propan-1-amine 3-[5-[(3S)-1,1-dioxothiolan-3-yl…

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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) -2.25 -4.34 -60.04 3 6 1 101 246.312 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]propan-1-amine 3-[5-[(3R)-1,1-dioxothiolan-3-yl…

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) -2.25 -4.34 -62.33 3 6 1 101 246.312 4 ↓

Parameters Provided:

ring.id = 75129
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 = 75129 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=75129&filter.purchasability=annotated

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