UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20900804
20900804
20900890
20900890
20900892
20900892

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Popular Name: N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methyl-1,1-dioxo-5-(p-tolyl)isothiazol-3-amine N-[[(2R)-1-ethylpyrrolidin-2-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) 2.89 5.94 -44.6 1 5 0 65 347.484 5 ↓
Hi High (pH 8-9.5) 2.89 5.21 -17.97 1 5 0 62 347.484 5 ↓
Mid Mid (pH 6-8) 2.89 6.9 -60.21 2 5 1 63 348.492 5 ↓

Analogs

20900890
20900890
20900892
20900892
20900802
20900802

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-methyl-1,1-dioxo-5-(p-tolyl)isothiazol-3-amine N-[[(2S)-1-ethylpyrrolidin-2-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) 2.89 5.69 -43.86 1 5 0 65 347.484 5 ↓
Hi High (pH 8-9.5) 2.89 4.26 -19.11 1 5 0 62 347.484 5 ↓
Mid Mid (pH 6-8) 2.89 6.65 -58.57 2 5 1 63 348.492 5 ↓

Parameters Provided:

ring.id = 82638
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 = 82638 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=82638&filter.purchasability=annotated

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