UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-1-(azetidin-3-yl)-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-(azetidin-3-yl)-N,N-dimet…

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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) 0.12 1.87 -85.59 3 3 2 24 171.288 2 ↓
Hi High (pH 8-9.5) 0.12 -2.19 -1.5 1 3 0 19 169.272 2 ↓
Mid Mid (pH 6-8) 0.12 0.2 -33.71 2 3 1 20 170.28 2 ↓

Analogs

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Popular Name: (3S)-1-(azetidin-3-yl)-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-(azetidin-3-yl)-N,N-dimet…

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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) 0.12 1.92 -85.51 3 3 2 24 171.288 2 ↓
Hi High (pH 8-9.5) 0.12 -2.17 -1.89 1 3 0 19 169.272 2 ↓
Mid Mid (pH 6-8) 0.12 0.22 -34.19 2 3 1 20 170.28 2 ↓

Analogs

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Popular Name: (3R)-1-(azetidin-3-yl)-N,N-diethyl-pyrrolidin-3-amine (3R)-1-(azetidin-3-yl)-N,N-dieth…

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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) 0.88 0.8 -36.62 2 3 1 23 198.334 4 ↓
Hi High (pH 8-9.5) 0.88 -0.87 -0.83 1 3 0 19 197.326 4 ↓
Hi High (pH 8-9.5) 0.88 1.27 -31.35 2 3 1 20 198.334 4 ↓

Analogs

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Popular Name: (3S)-1-(azetidin-3-yl)-N,N-diethyl-pyrrolidin-3-amine (3S)-1-(azetidin-3-yl)-N,N-dieth…

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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) 0.88 0.86 -36.27 2 3 1 23 198.334 4 ↓
Hi High (pH 8-9.5) 0.88 -0.89 -1.14 1 3 0 19 197.326 4 ↓
Hi High (pH 8-9.5) 0.88 1.26 -31.65 2 3 1 20 198.334 4 ↓

Analogs

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Popular Name: (2R)-1-(azetidin-3-yl)pyrrolidine-2-carboxamide (2R)-1-(azetidin-3-yl)pyrrolidin…

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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) -0.34 -2.31 -37.38 4 4 1 60 170.236 2 ↓

Analogs

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Popular Name: (2S)-1-(azetidin-3-yl)pyrrolidine-2-carboxamide (2S)-1-(azetidin-3-yl)pyrrolidin…

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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) -0.34 -1.87 -32.27 4 4 1 60 170.236 2 ↓

Analogs

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Popular Name: (2R)-1-(azetidin-3-yl)-2-ethyl-pyrrolidine (2R)-1-(azetidin-3-yl)-2-ethyl-p…

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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) 1.25 4.25 -105.02 3 2 2 21 156.273 2 ↓
Hi High (pH 8-9.5) 1.25 0.57 -1.01 1 2 0 15 154.257 2 ↓
Mid Mid (pH 6-8) 1.25 2.57 -28.59 2 2 1 16 155.265 2 ↓

Analogs

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Popular Name: (2S)-1-(azetidin-3-yl)-2-ethyl-pyrrolidine (2S)-1-(azetidin-3-yl)-2-ethyl-p…

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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) 1.25 3.88 -107.77 3 2 2 21 156.273 2 ↓
Hi High (pH 8-9.5) 1.25 -0.02 -0.98 1 2 0 15 154.257 2 ↓
Mid Mid (pH 6-8) 1.25 2.21 -30.06 2 2 1 16 155.265 2 ↓

Analogs

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Popular Name: (3R)-1-(azetidin-3-yl)-3-methyl-pyrrolidine (3R)-1-(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) 0.86 3.77 -107.57 3 2 2 21 142.246 1 ↓
Hi High (pH 8-9.5) 0.86 1.36 -35.52 2 2 1 20 141.238 1 ↓
Hi High (pH 8-9.5) 0.86 -0.34 -1.42 1 2 0 15 140.23 1 ↓

Analogs

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Popular Name: (3S)-1-(azetidin-3-yl)-3-methyl-pyrrolidine (3S)-1-(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) 0.86 3.79 -107.74 3 2 2 21 142.246 1 ↓
Hi High (pH 8-9.5) 0.86 1.4 -35.54 2 2 1 20 141.238 1 ↓
Hi High (pH 8-9.5) 0.86 -0.28 -1.06 1 2 0 15 140.23 1 ↓

Analogs

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Popular Name: (2S)-1-(azetidin-3-yl)-N-methyl-pyrrolidine-2-carboxamide (2S)-1-(azetidin-3-yl)-N-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) -0.53 -0.58 -37.9 3 4 1 46 184.263 2 ↓
Hi High (pH 8-9.5) -0.53 -3.04 -7.69 2 4 0 44 183.255 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(azetidin-3-yl)-N-methyl-pyrrolidine-2-carboxamide (2R)-1-(azetidin-3-yl)-N-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) -0.53 -0.65 -35.64 3 4 1 46 184.263 2 ↓
Hi High (pH 8-9.5) -0.53 -3.02 -6.42 2 4 0 44 183.255 2 ↓

Parameters Provided:

ring.id = 322092
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 = 322092 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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