UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-4-(azetidin-3-yl)-3-methyl-thiomorpholine (3R)-4-(azetidin-3-yl)-3-methyl-…

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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) 0.69 1.74 -41.73 2 2 1 20 173.305 1 ↓
Mid Mid (pH 6-8) 0.69 0.07 -2.14 1 2 0 15 172.297 1 ↓
Lo Low (pH 4.5-6) 0.69 3.75 -114.08 3 2 2 21 174.313 1 ↓

Analogs

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Popular Name: (3S)-4-(azetidin-3-yl)-3-methyl-thiomorpholine (3S)-4-(azetidin-3-yl)-3-methyl-…

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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) 0.69 1.77 -41.95 2 2 1 20 173.305 1 ↓
Mid Mid (pH 6-8) 0.69 0.08 -2.2 1 2 0 15 172.297 1 ↓
Lo Low (pH 4.5-6) 0.69 3.76 -114.82 3 2 2 21 174.313 1 ↓

Analogs

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Popular Name: (2S,6R)-4-(azetidin-3-yl)-2,6-dimethyl-thiomorpholine (2S,6R)-4-(azetidin-3-yl)-2,6-di…

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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) 1.09 2.62 -42.11 2 2 1 20 187.332 1 ↓
Mid Mid (pH 6-8) 1.09 0.94 -2.23 1 2 0 15 186.324 1 ↓
Lo Low (pH 4.5-6) 1.09 4.94 -118.48 3 2 2 21 188.34 1 ↓

Analogs

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Popular Name: (2S,6S)-4-(azetidin-3-yl)-2,6-dimethyl-thiomorpholine (2S,6S)-4-(azetidin-3-yl)-2,6-di…

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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) 1.09 3.35 -42.37 2 2 1 20 187.332 1 ↓
Mid Mid (pH 6-8) 1.09 1.64 -2.4 1 2 0 15 186.324 1 ↓
Lo Low (pH 4.5-6) 1.09 5 -117.57 3 2 2 21 188.34 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-4-(azetidin-3-yl)-2,6-dimethyl-thiomorpholine (2R,6R)-4-(azetidin-3-yl)-2,6-di…

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) 1.09 3.35 -42.38 2 2 1 20 187.332 1 ↓
Mid Mid (pH 6-8) 1.09 1.66 -2.11 1 2 0 15 186.324 1 ↓
Lo Low (pH 4.5-6) 1.09 5 -117.55 3 2 2 21 188.34 1 ↓

Parameters Provided:

ring.id = 445343
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 = 445343 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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