UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S)-N-(1,3-benzodioxol-4-ylmethyl)-2-methyl-1-(2-thienyl)propan-1-amine (1S)-N-(1,3-benzodioxol-4-ylmeth…

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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) 3.97 7.89 -34.14 2 3 1 35 290.408 5 ↓
Hi High (pH 8-9.5) 3.97 6.67 -6.24 1 3 0 30 289.4 5 ↓

Analogs

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Popular Name: (1R)-N-(1,3-benzodioxol-4-ylmethyl)-2-methyl-1-(2-thienyl)propan-1-amine (1R)-N-(1,3-benzodioxol-4-ylmeth…

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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) 3.97 7.7 -38.34 2 3 1 35 290.408 5 ↓
Hi High (pH 8-9.5) 3.97 6.45 -7.29 1 3 0 30 289.4 5 ↓

Analogs

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Popular Name: (3S)-3-(1,3-benzodioxol-4-ylmethylamino)-3-(2-thienyl)propanoic (3S)-3-(1,3-benzodioxol-4-ylmeth…

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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) 2.36 7.33 -34.08 2 5 0 75 305.355 6 ↓

Analogs

13389031
13389031
13389033
13389033
13389077
13389077
13389078
13389078

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Popular Name: (3R)-3-(1,3-benzodioxol-4-ylmethylamino)-3-(2-thienyl)propanoic (3R)-3-(1,3-benzodioxol-4-ylmeth…

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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) 2.36 7.33 -30.85 2 5 0 75 305.355 6 ↓

Analogs

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Popular Name: (2S)-2-[1,3-benzodioxol-4-ylmethyl(2-thienylmethyl)amino]butan-1-ol (2S)-2-[1,3-benzodioxol-4-ylmeth…

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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 6.42 -32.07 2 4 1 43 320.434 7 ↓
Mid Mid (pH 6-8) 3.14 3.74 -9.29 1 4 0 42 319.426 7 ↓

Analogs

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Popular Name: (2R)-2-[1,3-benzodioxol-4-ylmethyl(2-thienylmethyl)amino]butan-1-ol (2R)-2-[1,3-benzodioxol-4-ylmeth…

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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 6.62 -35.31 2 4 1 43 320.434 7 ↓
Mid Mid (pH 6-8) 3.14 3.76 -8.16 1 4 0 42 319.426 7 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-4-ylmethyl)-N',N'-dimethyl-N-[(5-methyl-2-thienyl)methyl]ethane-1,2-diamine N-(1,3-benzodioxol-4-ylmethyl)-N…

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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) 3.16 8.17 -48.4 1 4 1 26 333.477 7 ↓
Hi High (pH 8-9.5) 3.16 5.69 -7.45 0 4 0 25 332.469 7 ↓

Analogs

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Popular Name: 1-(1,3-benzodioxol-4-yl)-N-[(4-bromo-2-thienyl)methyl]methanamine 1-(1,3-benzodioxol-4-yl)-N-[(4-b…

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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) 3.40 6.63 -45.94 2 3 1 35 327.223 4 ↓
Hi High (pH 8-9.5) 3.40 5.28 -6.05 1 3 0 30 326.215 4 ↓

Analogs

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Popular Name: (1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(2-thienyl)propan-1-amine (1S)-N-(1,3-benzodioxol-4-ylmeth…

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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) 3.72 7.4 -34.26 2 3 1 35 276.381 5 ↓
Hi High (pH 8-9.5) 3.72 5.96 -6.69 1 3 0 30 275.373 5 ↓

Analogs

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Popular Name: (1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(2-thienyl)propan-1-amine (1R)-N-(1,3-benzodioxol-4-ylmeth…

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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) 3.72 7.4 -37.7 2 3 1 35 276.381 5 ↓
Hi High (pH 8-9.5) 3.72 6.01 -7.54 1 3 0 30 275.373 5 ↓

Analogs

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Popular Name: (1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methyl-2-thienyl)ethanamine (1R)-N-(1,3-benzodioxol-4-ylmeth…

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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) 3.60 7.08 -38.45 2 3 1 35 276.381 4 ↓
Mid Mid (pH 6-8) 3.60 5.89 -7.78 1 3 0 30 275.373 4 ↓

Analogs

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Popular Name: (1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methyl-2-thienyl)ethanamine (1S)-N-(1,3-benzodioxol-4-ylmeth…

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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) 3.60 7.06 -39.28 2 3 1 35 276.381 4 ↓
Mid Mid (pH 6-8) 3.60 5.86 -7.11 1 3 0 30 275.373 4 ↓

Analogs

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Popular Name: (1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(5-ethyl-2-thienyl)ethanamine (1R)-N-(1,3-benzodioxol-4-ylmeth…

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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) 4.01 8.19 -38.51 2 3 1 35 290.408 5 ↓

Analogs

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Popular Name: (1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(5-ethyl-2-thienyl)ethanamine (1S)-N-(1,3-benzodioxol-4-ylmeth…

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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) 4.01 8.17 -39.3 2 3 1 35 290.408 5 ↓

Analogs

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Popular Name: (1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(2-thienyl)butan-1-amine (1S)-N-(1,3-benzodioxol-4-ylmeth…

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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) 4.28 8.16 -35.07 2 3 1 35 290.408 6 ↓
Hi High (pH 8-9.5) 4.28 6.74 -6.65 1 3 0 30 289.4 6 ↓

Analogs

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Popular Name: (1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(2-thienyl)butan-1-amine (1R)-N-(1,3-benzodioxol-4-ylmeth…

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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) 4.28 8.16 -38.74 2 3 1 35 290.408 6 ↓
Hi High (pH 8-9.5) 4.28 6.78 -7.4 1 3 0 30 289.4 6 ↓

Parameters Provided:

ring.id = 133933
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 = 133933 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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