UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42817003
42817003
42817008
42817008
42817013
42817013
42817017
42817017

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-8-bromo-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-8-bromo-N-[[(2S)-tetrahydro…

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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) 2.35 7.2 -33.8 2 3 1 35 327.242 3 ↓

Analogs

42817003
42817003
42817008
42817008
42817013
42817013
42817017
42817017

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[[(2S)-tetrahydro…

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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) 2.35 7.2 -37.36 2 3 1 35 327.242 3 ↓

Analogs

42817003
42817003
42817008
42817008
42817013
42817013
42817017
42817017

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-8-bromo-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-8-bromo-N-[[(2R)-tetrahydro…

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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) 2.35 7.21 -37.7 2 3 1 35 327.242 3 ↓

Analogs

42817003
42817003
42817008
42817008
42817013
42817013
42817017
42817017

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[[(2R)-tetrahydro…

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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) 2.35 7.21 -33.73 2 3 1 35 327.242 3 ↓

Analogs

42817022
42817022
42817026
42817026
42817031
42817031
42817036
42817036

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-9-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-9-methyl-N-[[(2S)-tetrahydr…

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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) 1.96 7.32 -29.91 2 3 1 35 262.373 3 ↓

Analogs

42817022
42817022
42817026
42817026
42817031
42817031
42817036
42817036

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-9-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-9-methyl-N-[[(2S)-tetrahydr…

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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) 1.96 7.33 -33.19 2 3 1 35 262.373 3 ↓

Analogs

42817022
42817022
42817026
42817026
42817031
42817031
42817036
42817036

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-9-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-9-methyl-N-[[(2R)-tetrahydr…

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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) 1.96 7.33 -33.56 2 3 1 35 262.373 3 ↓

Analogs

42817022
42817022
42817026
42817026
42817031
42817031
42817036
42817036

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-9-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-9-methyl-N-[[(2R)-tetrahydr…

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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) 1.96 7.33 -29.82 2 3 1 35 262.373 3 ↓

Analogs

42817003
42817003
42817008
42817008
42817013
42817013
42817017
42817017

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[(1S)-1-[(2S)-tet…

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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) 2.68 7.91 -31.8 2 3 1 35 341.269 3 ↓

Analogs

42817003
42817003
42817008
42817008
42817013
42817013
42817017
42817017

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[(1R)-1-[(2S)-tet…

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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) 2.68 7.68 -31.15 2 3 1 35 341.269 3 ↓

Analogs

42817003
42817003
42817008
42817008
42817013
42817013
42817017
42817017

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[(1S)-1-[(2R)-tet…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.68 7.64 -31.88 2 3 1 35 341.269 3 ↓

Analogs

42817003
42817003
42817008
42817008
42817013
42817013
42817017
42817017

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[(1R)-1-[(2R)-tet…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.68 7.55 -37.13 2 3 1 35 341.269 3 ↓

Analogs

42817022
42817022
42817026
42817026
42817031
42817031
42817036
42817036

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-9-methyl-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-9-methyl-N-[(1S)-1-[(2S)-te…

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Activity (Go SEA)

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) 2.29 7.68 -33.12 2 3 1 35 276.4 3 ↓

Analogs

42817022
42817022
42817026
42817026
42817031
42817031
42817036
42817036

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-9-methyl-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-9-methyl-N-[(1S)-1-[(2S)-te…

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Activity (Go SEA)

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) 2.29 8.02 -28.07 2 3 1 35 276.4 3 ↓

Analogs

42817022
42817022
42817026
42817026
42817031
42817031
42817036
42817036

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-9-methyl-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-9-methyl-N-[(1R)-1-[(2S)-te…

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Activity (Go SEA)

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) 2.29 7.75 -28.06 2 3 1 35 276.4 3 ↓

Analogs

42817022
42817022
42817026
42817026
42817031
42817031
42817036
42817036

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-9-methyl-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-9-methyl-N-[(1R)-1-[(2S)-te…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.29 7.8 -27.45 2 3 1 35 276.4 3 ↓

Parameters Provided:

ring.id = 548370
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 = 548370 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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