UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-N-[(1S)-1-(3-thienyl)ethyl]tetrahydrothiophen-3-amine (3R)-N-[(1S)-1-(3-thienyl)ethyl]…

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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) 2.29 6.32 -41.91 2 1 1 17 214.379 3 ↓
Hi High (pH 8-9.5) 2.29 5.36 -2.87 1 1 0 12 213.371 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R)-1-(3-thienyl)ethyl]tetrahydrothiophen-3-amine (3R)-N-[(1R)-1-(3-thienyl)ethyl]…

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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) 2.29 6.31 -40.93 2 1 1 17 214.379 3 ↓
Hi High (pH 8-9.5) 2.29 5.3 -3.33 1 1 0 12 213.371 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1S)-1-(3-thienyl)ethyl]tetrahydrothiophen-3-amine (3S)-N-[(1S)-1-(3-thienyl)ethyl]…

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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) 2.29 6.29 -42.2 2 1 1 17 214.379 3 ↓
Hi High (pH 8-9.5) 2.29 5.18 -3.01 1 1 0 12 213.371 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R)-1-(3-thienyl)ethyl]tetrahydrothiophen-3-amine (3S)-N-[(1R)-1-(3-thienyl)ethyl]…

Find On: PubMed — Wikipedia — Google

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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) 2.29 6.32 -42.39 2 1 1 17 214.379 3 ↓
Hi High (pH 8-9.5) 2.29 5.36 -3.93 1 1 0 12 213.371 3 ↓

Analogs

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Popular Name: (1R)-N-methyl-N-[(3R)-tetrahydrothiophen-3-yl]-1-(3-thienyl)ethane-1,2-diamine (1R)-N-methyl-N-[(3R)-tetrahydro…

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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) 0.96 3.66 -52.46 3 2 1 31 243.421 4 ↓
Lo Low (pH 4.5-6) 0.96 4.81 -126.63 4 2 2 32 244.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-methyl-N-[(3S)-tetrahydrothiophen-3-yl]-1-(3-thienyl)ethane-1,2-diamine (1R)-N-methyl-N-[(3S)-tetrahydro…

Find On: PubMed — Wikipedia — Google

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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) 0.96 2.86 -48.24 3 2 1 31 243.421 4 ↓
Lo Low (pH 4.5-6) 0.96 5.01 -133.42 4 2 2 32 244.429 4 ↓

Parameters Provided:

ring.id = 211782
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 = 211782 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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