UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S,3S)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-piperidin-3-amine (2S,3S)-2-(6-bromo-3,4-dihydro-2…

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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) 1.90 4.73 -42.38 3 4 1 49 342.257 1 ↓
Lo Low (pH 4.5-6) 1.90 6.51 -119.84 4 4 2 51 343.265 1 ↓
Lo Low (pH 4.5-6) 1.90 6.15 -34.91 3 4 1 49 342.257 1 ↓

Analogs

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Popular Name: (2S,3R)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-piperidin-3-amine (2S,3R)-2-(6-bromo-3,4-dihydro-2…

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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) 1.90 4.02 -48.09 3 4 1 49 342.257 1 ↓
Lo Low (pH 4.5-6) 1.90 6.04 -120.19 4 4 2 51 343.265 1 ↓
Lo Low (pH 4.5-6) 1.90 5.73 -38.5 3 4 1 49 342.257 1 ↓

Analogs

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Popular Name: (2S,3S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-piperidin-3-amine (2S,3S)-2-(6-chloro-3,4-dihydro-…

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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) 1.77 4.63 -42.7 3 4 1 49 297.806 1 ↓
Lo Low (pH 4.5-6) 1.77 6.39 -120.36 4 4 2 51 298.814 1 ↓
Lo Low (pH 4.5-6) 1.77 6.03 -35.17 3 4 1 49 297.806 1 ↓

Analogs

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Popular Name: (2S,3R)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-piperidin-3-amine (2S,3R)-2-(6-chloro-3,4-dihydro-…

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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) 1.77 3.92 -48.28 3 4 1 49 297.806 1 ↓
Lo Low (pH 4.5-6) 1.77 5.92 -120.35 4 4 2 51 298.814 1 ↓
Lo Low (pH 4.5-6) 1.77 5.61 -38.77 3 4 1 49 297.806 1 ↓

Analogs

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Popular Name: (2S,3S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-piperidin-3-amine (2S,3S)-2-(3,4-dihydro-2H-1,5-be…

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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) 0.97 4.08 -40.87 3 4 1 49 263.361 1 ↓
Lo Low (pH 4.5-6) 0.97 5.84 -118.63 4 4 2 51 264.369 1 ↓
Lo Low (pH 4.5-6) 0.97 5.49 -35.12 3 4 1 49 263.361 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-piperidin-3-amine (2S,3R)-2-(3,4-dihydro-2H-1,5-be…

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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) 0.97 3.37 -42.37 3 4 1 49 263.361 1 ↓
Lo Low (pH 4.5-6) 0.97 5.39 -114.62 4 4 2 51 264.369 1 ↓
Lo Low (pH 4.5-6) 0.97 5.08 -39.55 3 4 1 49 263.361 1 ↓

Analogs

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Popular Name: (2S,3S)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-ethyl-piperidin-3-amine (2S,3S)-2-(6-bromo-3,4-dihydro-2…

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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) 2.28 5.48 -42.66 3 4 1 49 356.284 2 ↓
Lo Low (pH 4.5-6) 2.28 7.14 -119 4 4 2 51 357.292 2 ↓
Lo Low (pH 4.5-6) 2.28 6.78 -33.56 3 4 1 49 356.284 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-ethyl-piperidin-3-amine (2S,3R)-2-(6-bromo-3,4-dihydro-2…

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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) 2.28 4.8 -48.3 3 4 1 49 356.284 2 ↓
Lo Low (pH 4.5-6) 2.28 6.7 -120.03 4 4 2 51 357.292 2 ↓
Lo Low (pH 4.5-6) 2.28 6.38 -36.73 3 4 1 49 356.284 2 ↓

Analogs

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Popular Name: (2S,3S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-ethyl-piperidin-3-amine (2S,3S)-2-(6-chloro-3,4-dihydro-…

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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) 2.15 5.37 -43.03 3 4 1 49 311.833 2 ↓
Lo Low (pH 4.5-6) 2.15 7.03 -119.47 4 4 2 51 312.841 2 ↓
Lo Low (pH 4.5-6) 2.15 6.67 -33.77 3 4 1 49 311.833 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-ethyl-piperidin-3-amine (2S,3R)-2-(6-chloro-3,4-dihydro-…

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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) 2.15 4.68 -48.45 3 4 1 49 311.833 2 ↓
Lo Low (pH 4.5-6) 2.15 6.58 -120.16 4 4 2 51 312.841 2 ↓
Lo Low (pH 4.5-6) 2.15 6.27 -37.02 3 4 1 49 311.833 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-ethyl-piperidin-3-amine (2S,3S)-2-(3,4-dihydro-2H-1,5-be…

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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) 1.34 4.83 -40.98 3 4 1 49 277.388 2 ↓
Lo Low (pH 4.5-6) 1.34 6.13 -33.47 3 4 1 49 277.388 2 ↓
Lo Low (pH 4.5-6) 1.34 6.49 -117.41 4 4 2 51 278.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-ethyl-piperidin-3-amine (2S,3R)-2-(3,4-dihydro-2H-1,5-be…

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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) 1.34 4.14 -42.45 3 4 1 49 277.388 2 ↓
Lo Low (pH 4.5-6) 1.34 6.03 -114.14 4 4 2 51 278.396 2 ↓
Lo Low (pH 4.5-6) 1.34 5.73 -37.56 3 4 1 49 277.388 2 ↓

Analogs

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Popular Name: (2S,3S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propyl-piperidin-3-amine (2S,3S)-2-(3,4-dihydro-2H-1,5-be…

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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) 1.85 5.57 -41.32 3 4 1 49 291.415 3 ↓
Lo Low (pH 4.5-6) 1.85 7.23 -119.33 4 4 2 51 292.423 3 ↓
Lo Low (pH 4.5-6) 1.85 6.87 -33.81 3 4 1 49 291.415 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propyl-piperidin-3-amine (2S,3R)-2-(3,4-dihydro-2H-1,5-be…

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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) 1.85 4.89 -42.55 3 4 1 49 291.415 3 ↓
Lo Low (pH 4.5-6) 1.85 6.78 -115.71 4 4 2 51 292.423 3 ↓
Lo Low (pH 4.5-6) 1.85 6.47 -38.02 3 4 1 49 291.415 3 ↓

Analogs

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Popular Name: (2S,3S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-isopropyl-piperidin-3-amine (2S,3S)-2-(3,4-dihydro-2H-1,5-be…

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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) 1.64 5.2 -41.12 3 4 1 49 291.415 2 ↓
Lo Low (pH 4.5-6) 1.64 6.75 -116.34 4 4 2 51 292.423 2 ↓
Lo Low (pH 4.5-6) 1.64 6.4 -31.95 3 4 1 49 291.415 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-isopropyl-piperidin-3-amine (2S,3R)-2-(3,4-dihydro-2H-1,5-be…

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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) 1.64 4.36 -42.42 3 4 1 49 291.415 2 ↓
Lo Low (pH 4.5-6) 1.64 6.29 -112.64 4 4 2 51 292.423 2 ↓
Lo Low (pH 4.5-6) 1.64 6.01 -35.99 3 4 1 49 291.415 2 ↓

Parameters Provided:

ring.id = 532121
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 = 532121 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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