UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(3S)-1-tetrahydrothiopyran-4-ylpyrrolidin-3-yl]methanamine [(3S)-1-tetrahydrothiopyran-4-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) 0.56 2.19 -45.18 3 2 1 31 201.359 2 ↓
Mid Mid (pH 6-8) 0.56 4.23 -36.39 3 2 1 30 201.359 2 ↓

Analogs

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Popular Name: [(3R)-1-tetrahydrothiopyran-4-ylpyrrolidin-3-yl]methanamine [(3R)-1-tetrahydrothiopyran-4-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) 0.56 2.21 -45.91 3 2 1 31 201.359 2 ↓
Mid Mid (pH 6-8) 0.56 4.25 -35.82 3 2 1 30 201.359 2 ↓

Analogs

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Popular Name: (3R)-1-[4-(aminomethyl)tetrahydrothiopyran-4-yl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[4-(aminomethyl)tetrahydr…

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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) 0.28 3.33 -96.08 4 3 2 35 245.436 3 ↓
Mid Mid (pH 6-8) 0.28 0.66 -45.32 3 3 1 34 244.428 3 ↓

Analogs

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Popular Name: (3S)-1-[4-(aminomethyl)tetrahydrothiopyran-4-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[4-(aminomethyl)tetrahydr…

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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) 0.28 3.44 -104.68 4 3 2 35 245.436 3 ↓
Mid Mid (pH 6-8) 0.28 1.05 -45.42 3 3 1 34 244.428 3 ↓

Analogs

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Popular Name: (3R)-1-[4-(aminomethyl)tetrahydrothiopyran-4-yl]-N,N-diethyl-pyrrolidin-3-amine (3R)-1-[4-(aminomethyl)tetrahydr…

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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) 1.03 4.33 -105.6 4 3 2 35 273.49 5 ↓
Hi High (pH 8-9.5) 1.03 2.18 -45.13 3 3 1 34 272.482 5 ↓
Mid Mid (pH 6-8) 1.03 4.36 -127.06 4 3 2 35 273.49 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[4-(aminomethyl)tetrahydrothiopyran-4-yl]-N,N-diethyl-pyrrolidin-3-amine (3S)-1-[4-(aminomethyl)tetrahydr…

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) 1.03 4.46 -95.78 4 3 2 35 273.49 5 ↓
Hi High (pH 8-9.5) 1.03 2.41 -45.34 3 3 1 34 272.482 5 ↓
Mid Mid (pH 6-8) 1.03 4.22 -126.55 4 3 2 35 273.49 5 ↓

Parameters Provided:

ring.id = 10286
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 = 10286 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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