UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[(6-bromo-2,3-dihydro-1,4…

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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) 1.98 8.4 -43.38 1 5 0 63 356.216 3 ↓
Hi High (pH 8-9.5) 1.98 5.94 -46.6 0 5 -1 62 355.208 3 ↓

Analogs

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Popular Name: (3R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[(6-bromo-2,3-dihydro-1,4…

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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) 1.98 8.33 -43.35 1 5 0 63 356.216 3 ↓
Hi High (pH 8-9.5) 1.98 5.98 -46.51 0 5 -1 62 355.208 3 ↓

Analogs

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Popular Name: (3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[(5-chloro-2,3-dihydro-1,…

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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) 2.04 8.28 -51.72 1 5 0 63 311.765 3 ↓

Analogs

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Popular Name: (3R)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[(5-chloro-2,3-dihydro-1,…

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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) 2.04 8.25 -50.95 1 5 0 63 311.765 3 ↓

Analogs

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Popular Name: (3R)-1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[(6-amino-2,3-dihydro-1,4…

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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) 0.81 3.37 -37.74 3 5 1 52 278.376 3 ↓
Mid Mid (pH 6-8) 0.81 3.34 -40.21 3 5 1 52 278.376 3 ↓
Lo Low (pH 4.5-6) 0.81 5.79 -111.22 4 5 2 53 279.384 3 ↓

Analogs

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Popular Name: (3S)-1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(6-amino-2,3-dihydro-1,4…

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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) 0.81 3.43 -37.96 3 5 1 52 278.376 3 ↓
Mid Mid (pH 6-8) 0.81 3.39 -40.05 3 5 1 52 278.376 3 ↓
Lo Low (pH 4.5-6) 0.81 5.82 -111.25 4 5 2 53 279.384 3 ↓

Analogs

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Popular Name: (3R)-1-[(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[(1R)-2-amino-1-(2,3-dihy…

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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) 0.39 3.72 -102.66 4 5 2 54 293.411 4 ↓
Mid Mid (pH 6-8) 0.39 1.32 -46.36 3 5 1 53 292.403 4 ↓

Analogs

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Popular Name: (3S)-1-[(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(1R)-2-amino-1-(2,3-dihy…

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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) 0.39 3.71 -104.13 4 5 2 54 293.411 4 ↓
Mid Mid (pH 6-8) 0.39 1.31 -46.34 3 5 1 53 292.403 4 ↓

Analogs

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Popular Name: N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-acetamide N-[[(3S)-1-(2,3-dihydro-1,4-benz…

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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) 0.84 5.76 -51.23 2 6 1 61 321.397 6 ↓

Analogs

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Popular Name: N-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-acetamide N-[[(3R)-1-(2,3-dihydro-1,4-benz…

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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) 0.84 5.82 -51.67 2 6 1 61 321.397 6 ↓

Analogs

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Popular Name: (2S)-2-(8-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-yl-ethanamine (2S)-2-(8-bromo-2,3-dihydro-1,4-…

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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) 1.57 5.34 -123.57 4 4 2 51 329.238 3 ↓
Hi High (pH 8-9.5) 1.57 4.99 -36.96 3 4 1 49 328.23 3 ↓
Mid Mid (pH 6-8) 1.57 3.26 -47.96 3 4 1 49 328.23 3 ↓

Analogs

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Popular Name: (2R)-2-(8-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-yl-ethanamine (2R)-2-(8-bromo-2,3-dihydro-1,4-…

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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) 1.57 5.38 -123.54 4 4 2 51 329.238 3 ↓
Hi High (pH 8-9.5) 1.57 5.7 -33.45 3 4 1 49 328.23 3 ↓
Mid Mid (pH 6-8) 1.57 3.24 -49.44 3 4 1 49 328.23 3 ↓

Analogs

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Popular Name: (3R)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidine-3-carboxylic (3R)-3-amino-1-(2,3-dihydro-1,4-…

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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) -1.88 4.53 -83.78 4 6 1 91 279.316 3 ↓
Mid Mid (pH 6-8) -1.88 2.03 -37.79 3 6 0 89 278.308 3 ↓

Analogs

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Popular Name: (3S)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidine-3-carboxylic (3S)-3-amino-1-(2,3-dihydro-1,4-…

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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) -1.88 4.52 -83.36 4 6 1 91 279.316 3 ↓
Mid Mid (pH 6-8) -1.88 2.08 -41.57 3 6 0 89 278.308 3 ↓

Parameters Provided:

ring.id = 39042
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 = 39042 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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