UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-(8-azaspiro[4.5]decan-8-yl)-2-(3-thienyl)ethanamine (2S)-2-(8-azaspiro[4.5]decan-8-y…

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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) 2.20 7.31 -120.46 4 2 2 32 266.454 3 ↓
Hi High (pH 8-9.5) 2.20 5.32 -1.48 2 2 0 29 264.438 3 ↓
Mid Mid (pH 6-8) 2.20 5.22 -44.94 3 2 1 31 265.446 3 ↓

Analogs

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Popular Name: (2R)-2-(8-azaspiro[4.5]decan-8-yl)-2-(3-thienyl)ethanamine (2R)-2-(8-azaspiro[4.5]decan-8-y…

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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) 2.20 7.31 -120.26 4 2 2 32 266.454 3 ↓
Hi High (pH 8-9.5) 2.20 5.17 -1.51 2 2 0 29 264.438 3 ↓
Mid Mid (pH 6-8) 2.20 6.96 -33.98 3 2 1 30 265.446 3 ↓

Analogs

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Popular Name: (1R,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(3-thienyl)butan-2-amine (1R,2S)-1-(8-azaspiro[4.5]decan-…

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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) 3.14 9.01 -121.44 4 2 2 32 294.508 4 ↓
Hi High (pH 8-9.5) 3.14 6.88 -0.38 2 2 0 29 292.492 4 ↓
Mid Mid (pH 6-8) 3.14 7.2 -38.23 3 2 1 31 293.5 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(3-thienyl)butan-2-amine (1R,2R)-1-(8-azaspiro[4.5]decan-…

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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) 3.14 8.74 -116.55 4 2 2 32 294.508 4 ↓
Hi High (pH 8-9.5) 3.14 6.94 -1.09 2 2 0 29 292.492 4 ↓
Mid Mid (pH 6-8) 3.14 7.18 -39.98 3 2 1 31 293.5 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(3-thienyl)butan-2-amine (1S,2S)-1-(8-azaspiro[4.5]decan-…

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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) 3.14 8.74 -116.25 4 2 2 32 294.508 4 ↓
Hi High (pH 8-9.5) 3.14 6.08 -0.64 2 2 0 29 292.492 4 ↓
Mid Mid (pH 6-8) 3.14 6.53 -42.43 3 2 1 31 293.5 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(3-thienyl)butan-2-amine (1S,2R)-1-(8-azaspiro[4.5]decan-…

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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) 3.14 9.04 -122.03 4 2 2 32 294.508 4 ↓
Hi High (pH 8-9.5) 3.14 6.26 -0.8 2 2 0 29 292.492 4 ↓
Mid Mid (pH 6-8) 3.14 6.57 -39.51 3 2 1 31 293.5 4 ↓

Analogs

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Popular Name: (1R,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(3-thienyl)propan-2-amine (1R,2S)-1-(8-azaspiro[4.5]decan-…

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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) 2.60 8.28 -121.7 4 2 2 32 280.481 3 ↓
Hi High (pH 8-9.5) 2.60 5.77 -0.66 2 2 0 29 278.465 3 ↓
Mid Mid (pH 6-8) 2.60 7.93 -33.43 3 2 1 30 279.473 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(3-thienyl)propan-2-amine (1R,2R)-1-(8-azaspiro[4.5]decan-…

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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) 2.60 7.97 -115.63 4 2 2 32 280.481 3 ↓
Hi High (pH 8-9.5) 2.60 6 -0.76 2 2 0 29 278.465 3 ↓
Mid Mid (pH 6-8) 2.60 7.7 -33.05 3 2 1 30 279.473 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(3-thienyl)propan-2-amine (1S,2S)-1-(8-azaspiro[4.5]decan-…

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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) 2.60 7.98 -115.66 4 2 2 32 280.481 3 ↓
Hi High (pH 8-9.5) 2.60 6.12 -0.71 2 2 0 29 278.465 3 ↓
Mid Mid (pH 6-8) 2.60 7.62 -32.95 3 2 1 30 279.473 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(3-thienyl)propan-2-amine (1S,2R)-1-(8-azaspiro[4.5]decan-…

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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) 2.60 8.24 -121.75 4 2 2 32 280.481 3 ↓
Hi High (pH 8-9.5) 2.60 5.4 -0.85 2 2 0 29 278.465 3 ↓
Mid Mid (pH 6-8) 2.60 7.96 -33.2 3 2 1 30 279.473 3 ↓

Analogs

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Popular Name: (2S)-2-(8-azaspiro[4.5]decan-8-yl)-2-(2,5-dimethyl-3-thienyl)ethanamine (2S)-2-(8-azaspiro[4.5]decan-8-y…

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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) 2.65 9.16 -125.02 4 2 2 32 294.508 3 ↓
Hi High (pH 8-9.5) 2.65 6.88 -2.38 2 2 0 29 292.492 3 ↓
Mid Mid (pH 6-8) 2.65 8.7 -29.75 3 2 1 30 293.5 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(8-azaspiro[4.5]decan-8-yl)-2-(2,5-dimethyl-3-thienyl)ethanamine (2R)-2-(8-azaspiro[4.5]decan-8-y…

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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) 2.65 9.13 -124.65 4 2 2 32 294.508 3 ↓
Hi High (pH 8-9.5) 2.65 6.79 -2.16 2 2 0 29 292.492 3 ↓
Mid Mid (pH 6-8) 2.65 7.06 -48.2 3 2 1 31 293.5 3 ↓

Parameters Provided:

ring.id = 317421
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 = 317421 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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