UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R)-1-(5-bromo-2-thienyl)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-methanamine (1R)-1-(5-bromo-2-thienyl)-1-[(3…

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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) 3.66 7.26 -44.47 2 3 1 35 341.25 3 ↓
Mid Mid (pH 6-8) 3.66 6.2 -5.76 1 3 0 30 340.242 3 ↓

Analogs

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Popular Name: (1S)-1-(5-bromo-2-thienyl)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-methanamine (1S)-1-(5-bromo-2-thienyl)-1-[(3…

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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) 3.66 7.01 -45.31 2 3 1 35 341.25 3 ↓
Mid Mid (pH 6-8) 3.66 5.83 -6.13 1 3 0 30 340.242 3 ↓

Analogs

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Popular Name: (1R)-1-(5-bromo-2-thienyl)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-methanamine (1R)-1-(5-bromo-2-thienyl)-1-[(3…

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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) 3.66 7.03 -45.92 2 3 1 35 341.25 3 ↓
Mid Mid (pH 6-8) 3.66 6.06 -4.82 1 3 0 30 340.242 3 ↓

Analogs

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Popular Name: (1S)-1-(5-bromo-2-thienyl)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-methanamine (1S)-1-(5-bromo-2-thienyl)-1-[(3…

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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) 3.66 7.24 -44.47 2 3 1 35 341.25 3 ↓
Mid Mid (pH 6-8) 3.66 5.96 -6.72 1 3 0 30 340.242 3 ↓

Analogs

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Popular Name: N-[(R)-(5-bromo-2-thienyl)-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine N-[(R)-(5-bromo-2-thienyl)-[(3R)…

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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) 4.03 8.08 -42.96 2 3 1 35 355.277 4 ↓
Mid Mid (pH 6-8) 4.03 7.14 -5.58 1 3 0 30 354.269 4 ↓

Analogs

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Popular Name: N-[(S)-(5-bromo-2-thienyl)-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine N-[(S)-(5-bromo-2-thienyl)-[(3R)…

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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) 4.03 7.85 -43.92 2 3 1 35 355.277 4 ↓
Mid Mid (pH 6-8) 4.03 6.78 -5.84 1 3 0 30 354.269 4 ↓

Analogs

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Popular Name: N-[(R)-(5-bromo-2-thienyl)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine N-[(R)-(5-bromo-2-thienyl)-[(3S)…

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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) 4.03 7.87 -44.34 2 3 1 35 355.277 4 ↓
Mid Mid (pH 6-8) 4.03 7.01 -4.56 1 3 0 30 354.269 4 ↓

Analogs

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Popular Name: N-[(S)-(5-bromo-2-thienyl)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine N-[(S)-(5-bromo-2-thienyl)-[(3S)…

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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) 4.03 8.08 -42.9 2 3 1 35 355.277 4 ↓
Mid Mid (pH 6-8) 4.03 6.89 -6.59 1 3 0 30 354.269 4 ↓

Analogs

40237259
40237259
40237261
40237261
40237263
40237263

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Popular Name: N-[(R)-(5-bromo-2-thienyl)-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine N-[(R)-(5-bromo-2-thienyl)-[(3R)…

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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) 4.53 8.83 -43.58 2 3 1 35 369.304 5 ↓
Mid Mid (pH 6-8) 4.53 7.85 -5.46 1 3 0 30 368.296 5 ↓

Analogs

40237261
40237261
40237263
40237263
40237257
40237257

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Popular Name: N-[(S)-(5-bromo-2-thienyl)-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine N-[(S)-(5-bromo-2-thienyl)-[(3R)…

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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) 4.53 8.62 -45 2 3 1 35 369.304 5 ↓
Mid Mid (pH 6-8) 4.53 7.39 -6.59 1 3 0 30 368.296 5 ↓

Analogs

40237263
40237263
40237257
40237257
40237259
40237259

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Popular Name: N-[(R)-(5-bromo-2-thienyl)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine N-[(R)-(5-bromo-2-thienyl)-[(3S)…

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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) 4.53 8.62 -45.04 2 3 1 35 369.304 5 ↓
Mid Mid (pH 6-8) 4.53 7.43 -5.87 1 3 0 30 368.296 5 ↓

Analogs

40237257
40237257
40237259
40237259
40237261
40237261

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Popular Name: N-[(S)-(5-bromo-2-thienyl)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine N-[(S)-(5-bromo-2-thienyl)-[(3S)…

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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) 4.53 8.86 -43.83 2 3 1 35 369.304 5 ↓
Mid Mid (pH 6-8) 4.53 7.63 -6.44 1 3 0 30 368.296 5 ↓

Analogs

35498234
35498234
35498236
35498236
35498240
35498240

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Popular Name: (1R)-1-(5-chloro-2-thienyl)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-methanamine (1R)-1-(5-chloro-2-thienyl)-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) 3.53 7.16 -44.31 2 3 1 35 296.799 3 ↓
Mid Mid (pH 6-8) 3.53 6.1 -5.71 1 3 0 30 295.791 3 ↓

Analogs

35498236
35498236
35498240
35498240
35498231
35498231

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Popular Name: (1S)-1-(5-chloro-2-thienyl)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-methanamine (1S)-1-(5-chloro-2-thienyl)-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) 3.53 6.9 -45.2 2 3 1 35 296.799 3 ↓
Mid Mid (pH 6-8) 3.53 5.73 -6.08 1 3 0 30 295.791 3 ↓

Analogs

35498240
35498240
35498231
35498231
35498234
35498234

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(5-chloro-2-thienyl)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-methanamine (1R)-1-(5-chloro-2-thienyl)-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) 3.53 6.92 -45.79 2 3 1 35 296.799 3 ↓
Mid Mid (pH 6-8) 3.53 5.96 -4.8 1 3 0 30 295.791 3 ↓

Analogs

35498231
35498231
35498234
35498234
35498236
35498236

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(5-chloro-2-thienyl)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-methanamine (1S)-1-(5-chloro-2-thienyl)-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) 3.53 7.13 -44.35 2 3 1 35 296.799 3 ↓
Mid Mid (pH 6-8) 3.53 5.85 -6.75 1 3 0 30 295.791 3 ↓

Parameters Provided:

ring.id = 13341
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 = 13341 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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