Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_5cht6pvoisk9v7qntretfo0kp0, 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
  • Notice: Undefined index: field_name
    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 244
  • 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%


    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) 2.71 8.24 -50.66 1 4 -1 69 304.753 4 ↓
    Lo Low (pH 4.5-6) 2.71 6.48 -12.87 2 4 0 66 305.761 4 ↓

    Analogs

    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) 2.71 7.99 -41.43 1 4 -1 69 304.753 4 ↓
    Lo Low (pH 4.5-6) 2.71 6.05 -8.19 2 4 0 66 305.761 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1R,4R,5R)-N-[[4-(2-aminoethyl)phenyl]methyl]bicyclo[2.2.1]hept-2-ene-5-carboxamide (1R,4R,5R)-N-[[4-(2-aminoethyl)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) 1.70 5.9 -51.81 4 3 1 57 271.384 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1R,4R,5S)-N-[[4-(2-aminoethyl)phenyl]methyl]bicyclo[2.2.1]hept-2-ene-5-carboxamide (1R,4R,5S)-N-[[4-(2-aminoethyl)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) 1.70 5.88 -50.82 4 3 1 57 271.384 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1R,4R,5R)-N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]hept-2-ene-5-carboxamide (1R,4R,5R)-N-[[3-(trifluoromethy…

    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) 3.58 8.07 -7.8 1 2 0 29 295.304 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1R,4R,5S)-N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]hept-2-ene-5-carboxamide (1R,4R,5S)-N-[[3-(trifluoromethy…

    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) 3.58 8.06 -7.04 1 2 0 29 295.304 4 ↓

    Analogs

    39679575
    39679575
    39679576
    39679576

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1S,4R,5S,6R)-6-[(3,5-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]hept-2-ene-5-carboxylic (1S,4R,5S,6R)-6-[(3,5-dimethoxyp…

    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) 2.10 6.34 -53.61 1 6 -1 88 330.36 6 ↓
    Lo Low (pH 4.5-6) 2.10 4.58 -14.57 2 6 0 85 331.368 6 ↓

    Analogs

    39679575
    39679575
    39679576
    39679576

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1S,4R,5S,6S)-6-[(3,5-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]hept-2-ene-5-carboxylic (1S,4R,5S,6S)-6-[(3,5-dimethoxyp…

    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) 2.10 6.09 -45.2 1 6 -1 88 330.36 6 ↓
    Lo Low (pH 4.5-6) 2.10 4.14 -9.79 2 6 0 85 331.368 6 ↓

    Analogs

    39679575
    39679575
    39679576
    39679576

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1S,4R,5S,6R)-6-[(2,3-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]hept-2-ene-5-carboxylic (1S,4R,5S,6R)-6-[(2,3-dimethoxyp…

    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) 1.88 7.56 -50.88 1 6 -1 88 330.36 6 ↓
    Lo Low (pH 4.5-6) 1.88 5.8 -16.38 2 6 0 85 331.368 6 ↓

    Analogs

    39679575
    39679575
    39679576
    39679576

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1S,4R,5S,6S)-6-[(2,3-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]hept-2-ene-5-carboxylic (1S,4R,5S,6S)-6-[(2,3-dimethoxyp…

    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) 1.88 7.21 -45.26 1 6 -1 88 330.36 6 ↓
    Lo Low (pH 4.5-6) 1.88 5.26 -10.69 2 6 0 85 331.368 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[[[(1R,4R,5R)-bicyclo[2.2.1]hept-2-ene-5-carbonyl]amino]methyl]benzoic 3-[[[(1R,4R,5R)-bicyclo[2.2.1]he…

    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) 2.60 7.64 -51.62 1 4 -1 69 270.308 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[[[(1R,4R,5S)-bicyclo[2.2.1]hept-2-ene-5-carbonyl]amino]methyl]benzoic 3-[[[(1R,4R,5S)-bicyclo[2.2.1]he…

    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) 2.60 7.62 -51.2 1 4 -1 69 270.308 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1S,4R,5S,6R)-6-(m-tolylmethylcarbamoyl)bicyclo[2.2.1]hept-2-ene-5-carboxylic (1S,4R,5S,6R)-6-(m-tolylmethylca…

    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) 2.48 8.4 -50.88 1 4 -1 69 284.335 4 ↓
    Lo Low (pH 4.5-6) 2.48 6.64 -12.75 2 4 0 66 285.343 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1S,4R,5S,6S)-6-(m-tolylmethylcarbamoyl)bicyclo[2.2.1]hept-2-ene-5-carboxylic (1S,4R,5S,6S)-6-(m-tolylmethylca…

    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) 2.48 8.16 -42.2 1 4 -1 69 284.335 4 ↓
    Lo Low (pH 4.5-6) 2.48 6.21 -7.64 2 4 0 66 285.343 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[[[(1R,4R,5R)-bicyclo[2.2.1]hept-2-ene-5-carbonyl]-methyl-amino]methyl]benzoic 4-[[[(1R,4R,5R)-bicyclo[2.2.1]he…

    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) 2.87 9.6 -56.92 0 4 -1 60 284.335 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[[[(1R,4R,5S)-bicyclo[2.2.1]hept-2-ene-5-carbonyl]-methyl-amino]methyl]benzoic 4-[[[(1R,4R,5S)-bicyclo[2.2.1]he…

    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) 2.87 9.59 -55.28 0 4 -1 60 284.335 4 ↓

    Analogs

    42252649
    42252649

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1R,4R,5R)-N-[(4-bromophenyl)methyl]-N-methyl-bicyclo[2.2.1]hept-2-ene-5-carboxamide (1R,4R,5R)-N-[(4-bromophenyl)met…

    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) 3.77 9.65 -8.21 0 2 0 20 320.23 3 ↓

    Analogs

    42252644
    42252644

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1R,4R,5S)-N-[(4-bromophenyl)methyl]-N-methyl-bicyclo[2.2.1]hept-2-ene-5-carboxamide (1R,4R,5S)-N-[(4-bromophenyl)met…

    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) 3.77 9.65 -7.56 0 2 0 20 320.23 3 ↓

    Analogs

    42255102
    42255102

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1R,4R,5R)-N-[(2-bromophenyl)methyl]-N-methyl-bicyclo[2.2.1]hept-2-ene-5-carboxamide (1R,4R,5R)-N-[(2-bromophenyl)met…

    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) 3.72 10.12 -8.61 0 2 0 20 320.23 3 ↓

    Analogs

    42255098
    42255098

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1R,4R,5S)-N-[(2-bromophenyl)methyl]-N-methyl-bicyclo[2.2.1]hept-2-ene-5-carboxamide (1R,4R,5S)-N-[(2-bromophenyl)met…

    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) 3.72 10.19 -7.67 0 2 0 20 320.23 3 ↓

    Parameters Provided:

    ring.id = 4486
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 = 4486 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=4486&filter.purchasability=annotated

    Embed Link to Results

  • Notice: Undefined index: synonym
    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 245
  • Notice: Undefined index: field_name
    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 244
  • Notice: Undefined index: synonym
    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 245