UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N2-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-methyl-pyridine-2,5-diamine N2-[[(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) 0.83 1.19 -43.2 4 5 1 86 256.351 3 ↓
Mid Mid (pH 6-8) 0.83 0.84 -15.02 3 5 0 85 255.343 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-methyl-pyridine-2,5-diamine N2-[[(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) 0.83 1.18 -42.98 4 5 1 86 256.351 3 ↓
Mid Mid (pH 6-8) 0.83 0.83 -15.45 3 5 0 85 255.343 3 ↓

Analogs

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Popular Name: N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-fluoro-pyridin-2-amine N-[[(3S)-1,1-dioxothiolan-3-yl]m…

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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) 0.91 2.29 -14 1 4 0 59 244.291 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-fluoro-pyridin-2-amine N-[[(3R)-1,1-dioxothiolan-3-yl]m…

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) 0.91 2.28 -14.15 1 4 0 59 244.291 3 ↓

Parameters Provided:

ring.id = 22894
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 = 22894 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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