Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_t8smk1v5fd3jbfjavb1glagrq1, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
  • Notice: Undefined index: synonym
    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 245
    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
    UCSF
    ZINC Item Suppliers, Protomers, & Similar Substances

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[2-(aminomethyl)phenoxy]-N-(4-pyridylmethyl)acetamide 2-[2-(aminomethyl)phenoxy]-N-(4-…

    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) 0.35 3.46 -45.43 4 5 1 79 272.328 6 ↓
    Lo Low (pH 4.5-6) 0.35 3.9 -90.41 5 5 2 80 273.336 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-(3-acetylphenoxy)-N-[(1S)-1-(4-pyridyl)ethyl]propanamide (2R)-2-(3-acetylphenoxy)-N-[(1S)…

    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) 2.01 7.33 -21.24 1 5 0 68 312.369 6 ↓
    Lo Low (pH 4.5-6) 2.01 7.69 -55.62 2 5 1 70 313.377 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-(3-acetylphenoxy)-N-[(1R)-1-(4-pyridyl)ethyl]propanamide (2R)-2-(3-acetylphenoxy)-N-[(1R)…

    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) 2.01 7.32 -21.23 1 5 0 68 312.369 6 ↓
    Lo Low (pH 4.5-6) 2.01 7.68 -55.6 2 5 1 70 313.377 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(3-acetylphenoxy)-N-[(1S)-1-(4-pyridyl)ethyl]propanamide (2S)-2-(3-acetylphenoxy)-N-[(1S)…

    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) 2.01 7.33 -21.22 1 5 0 68 312.369 6 ↓
    Lo Low (pH 4.5-6) 2.01 7.69 -55.58 2 5 1 70 313.377 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(3-acetylphenoxy)-N-[(1R)-1-(4-pyridyl)ethyl]propanamide (2S)-2-(3-acetylphenoxy)-N-[(1R)…

    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) 2.01 7.32 -21.24 1 5 0 68 312.369 6 ↓
    Lo Low (pH 4.5-6) 2.01 7.68 -55.6 2 5 1 70 313.377 6 ↓

    Analogs

    32102408
    32102408

    Draw Identity 99% 90% 80% 70%


    Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

    Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

    Popular Name:

    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) 1.37 5.48 -12.56 1 4 0 51 260.268 5 ↓
    Lo Low (pH 4.5-6) 1.37 5.76 -46.57 2 4 1 52 261.276 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-N-[[2-(dimethylamino)-4-pyridyl]methyl]-2-[4-(3-oxobutyl)phenoxy]propanamide (2S)-N-[[2-(dimethylamino)-4-pyr…

    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) 2.26 10.08 -44.52 2 6 1 73 370.473 9 ↓
    Mid Mid (pH 6-8) 2.26 9.64 -16.29 1 6 0 72 369.465 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-N-methyl-N-(4-pyridylmethyl)-2-[2-(trifluoromethyl)phenoxy]propanamide (2S)-N-methyl-N-(4-pyridylmethyl…

    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) 2.66 8.93 -19.01 0 4 0 42 338.329 6 ↓
    Lo Low (pH 4.5-6) 2.66 9.39 -45.52 1 4 1 44 339.337 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-N-methyl-N-(4-pyridylmethyl)-2-[2-(trifluoromethyl)phenoxy]propanamide (2R)-N-methyl-N-(4-pyridylmethyl…

    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) 2.66 8.96 -18.67 0 4 0 42 338.329 6 ↓
    Lo Low (pH 4.5-6) 2.66 9.41 -45.19 1 4 1 44 339.337 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2-chlorophenoxy)-N-[(2-methoxy-4-pyridyl)methyl]acetamide 2-(2-chlorophenoxy)-N-[(2-methox…

    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) 2.24 4.44 -14.96 1 5 0 60 306.749 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2-fluorophenoxy)-N-[(2-methoxy-4-pyridyl)methyl]acetamide 2-(2-fluorophenoxy)-N-[(2-methox…

    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) 1.72 3.96 -16.73 1 5 0 60 290.294 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(2-methoxy-4-pyridyl)methyl]-2-(4-nitrophenoxy)acetamide N-[(2-methoxy-4-pyridyl)methyl]-…

    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) 1.57 4.61 -16.57 1 8 0 106 317.301 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1S)-1-(4-pyridyl)ethyl]-2-[4-(trifluoromethyl)phenoxy]acetamide N-[(1S)-1-(4-pyridyl)ethyl]-2-[4…

    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) 2.66 7.26 -13.42 1 4 0 51 324.302 6 ↓
    Lo Low (pH 4.5-6) 2.66 7.72 -48.1 2 4 1 52 325.31 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1R)-1-(4-pyridyl)ethyl]-2-[4-(trifluoromethyl)phenoxy]acetamide N-[(1R)-1-(4-pyridyl)ethyl]-2-[4…

    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) 2.66 7.25 -13.45 1 4 0 51 324.302 6 ↓
    Lo Low (pH 4.5-6) 2.66 7.71 -48.07 2 4 1 52 325.31 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[2-[methyl-[(1S)-1-(4-pyridyl)ethyl]amino]-2-oxo-ethoxy]benzamide 4-[2-[methyl-[(1S)-1-(4-pyridyl)…

    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) 0.83 5.29 -17.86 2 6 0 86 313.357 6 ↓
    Lo Low (pH 4.5-6) 0.83 5.75 -48.66 3 6 1 87 314.365 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[2-[methyl-[(1R)-1-(4-pyridyl)ethyl]amino]-2-oxo-ethoxy]benzamide 4-[2-[methyl-[(1R)-1-(4-pyridyl)…

    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) 0.83 4.55 -18.9 2 6 0 86 313.357 6 ↓
    Lo Low (pH 4.5-6) 0.83 5.01 -49.33 3 6 1 87 314.365 6 ↓

    Analogs

    42049171
    42049171

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-iodophenoxy)-N-[(1S)-1-(4-pyridyl)ethyl]acetamide 2-(4-iodophenoxy)-N-[(1S)-1-(4-p…

    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) 2.85 7.36 -12.39 1 4 0 51 382.201 5 ↓
    Lo Low (pH 4.5-6) 2.85 7.82 -46.84 2 4 1 52 383.209 5 ↓

    Analogs

    42049169
    42049169

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-iodophenoxy)-N-[(1R)-1-(4-pyridyl)ethyl]acetamide 2-(4-iodophenoxy)-N-[(1R)-1-(4-p…

    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) 2.85 7.35 -12.4 1 4 0 51 382.201 5 ↓
    Lo Low (pH 4.5-6) 2.85 7.81 -46.82 2 4 1 52 383.209 5 ↓

    Analogs

    42049783
    42049783
    32109092
    32109092

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2-ethylphenoxy)-N-[(1S)-1-(4-pyridyl)ethyl]acetamide 2-(2-ethylphenoxy)-N-[(1S)-1-(4-…

    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) 2.64 7.72 -12.58 1 4 0 51 284.359 6 ↓
    Lo Low (pH 4.5-6) 2.64 8.18 -45.94 2 4 1 52 285.367 6 ↓

    Analogs

    42049781
    42049781
    32109092
    32109092

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2-ethylphenoxy)-N-[(1R)-1-(4-pyridyl)ethyl]acetamide 2-(2-ethylphenoxy)-N-[(1R)-1-(4-…

    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) 2.64 7.71 -12.56 1 4 0 51 284.359 6 ↓
    Lo Low (pH 4.5-6) 2.64 8.17 -45.92 2 4 1 52 285.367 6 ↓

    Parameters Provided:

    ring.id = 61133
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 = 61133 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=61133&filter.purchasability=annotated

    Embed Link to Results

  • Notice: Undefined index: synonym
    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 245