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    • 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: (2,4-dimethoxyphenyl)-isobutylsulfanyl-BLAHone (2,4-dimethoxyphenyl)-isobutylsu…

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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) 3.81 0.03 -20.22 1 7 0 78 414.531 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2,4-dimethoxyphenyl)-isobutylsulfanyl-BLAHone (2,4-dimethoxyphenyl)-isobutylsu…

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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) 3.81 0.03 -20.24 1 7 0 78 414.531 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3,4-dimethoxyphenyl)-isobutylsulfanyl-BLAHone (3,4-dimethoxyphenyl)-isobutylsu…

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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) 3.41 0.21 -19.55 1 7 0 78 414.531 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3,4-dimethoxyphenyl)-isobutylsulfanyl-BLAHone (3,4-dimethoxyphenyl)-isobutylsu…

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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) 3.41 0.21 -19.51 1 7 0 78 414.531 6 ↓

    Analogs

    540847
    540847
    804253
    804253
    804255
    804255
    4435791
    4435791
    4435793
    4435793

    Draw Identity 99% 90% 80% 70%

    Popular Name: (9S)-9-(4-ethylphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (9S)-9-(4-ethylphenyl)-6,6-dimet…

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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) 3.29 12.67 -14.26 1 5 0 60 322.412 2 ↓
    Mid Mid (pH 6-8) 3.47 13.25 -50.5 2 5 1 64 323.42 2 ↓

    Analogs

    804253
    804253
    804255
    804255
    4435791
    4435791
    4435793
    4435793
    4435794
    4435794

    Draw Identity 99% 90% 80% 70%

    Popular Name: (9R)-9-(4-ethylphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (9R)-9-(4-ethylphenyl)-6,6-dimet…

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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) 3.29 12.67 -14.07 1 5 0 60 322.412 2 ↓
    Mid Mid (pH 6-8) 3.47 13.25 -50.52 2 5 1 64 323.42 2 ↓

    Analogs

    4168895
    4168895
    22608285
    22608285
    22608287
    22608287
    22608289
    22608289
    22608291
    22608291

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-chlorophenyl)-dimethyl-methylsulfanyl-BLAHol (4-chlorophenyl)-dimethyl-methyl…

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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) 3.97 11.98 -14.2 1 5 0 60 374.897 2 ↓
    Hi High (pH 8-9.5) 4.15 11.95 -37.87 0 5 -1 61 373.889 2 ↓

    Analogs

    22608285
    22608285
    22608287
    22608287
    22608289
    22608289
    22608291
    22608291
    4168893
    4168893

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-chlorophenyl)-dimethyl-methylsulfanyl-BLAHol (4-chlorophenyl)-dimethyl-methyl…

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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) 3.97 11.98 -14.45 1 5 0 60 374.897 2 ↓
    Hi High (pH 8-9.5) 4.15 11.88 -37.96 0 5 -1 61 373.889 2 ↓

    Analogs

    6273779
    6273779
    6273783
    6273783
    6274238
    6274238
    6274241
    6274241
    40915894
    40915894

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

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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) 2.16 10.55 -15.56 1 6 0 69 310.357 3 ↓
    Mid Mid (pH 6-8) 2.33 11.11 -51.9 2 6 1 74 311.365 3 ↓

    Analogs

    6273779
    6273779
    6273783
    6273783
    6274238
    6274238
    6274241
    6274241
    40915894
    40915894

    Draw Identity 99% 90% 80% 70%


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    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) 2.16 10.55 -15.49 1 6 0 69 310.357 3 ↓
    Mid Mid (pH 6-8) 2.33 11.11 -51.83 2 6 1 74 311.365 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2-chloro-5-nitro-phenyl)-methylsulfanyl-BLAHone (2-chloro-5-nitro-phenyl)-methyl…

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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) 3.21 11.66 -16.2 1 8 0 106 391.84 3 ↓
    Hi High (pH 8-9.5) 3.55 11.12 -43.41 0 8 -1 107 390.832 3 ↓
    Hi High (pH 8-9.5) 3.38 11.34 -38.96 0 8 -1 107 390.832 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2-chloro-5-nitro-phenyl)-methylsulfanyl-BLAHone (2-chloro-5-nitro-phenyl)-methyl…

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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) 3.21 11.67 -16.18 1 8 0 106 391.84 3 ↓
    Hi High (pH 8-9.5) 3.55 11.12 -43.75 0 8 -1 107 390.832 3 ↓
    Hi High (pH 8-9.5) 3.38 11.34 -39.1 0 8 -1 107 390.832 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3,5-difluorophenyl)-(trifluoromethyl)BLAHone (3,5-difluorophenyl)-(trifluorom…

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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) 2.98 10.61 -13.07 1 5 0 60 370.281 2 ↓
    Mid Mid (pH 6-8) 3.32 10.15 -33.98 0 5 -1 61 369.273 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3,5-difluorophenyl)-(trifluoromethyl)BLAHone (3,5-difluorophenyl)-(trifluorom…

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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) 2.98 10.6 -13.08 1 5 0 60 370.281 2 ↓
    Mid Mid (pH 6-8) 3.32 10.14 -33.95 0 5 -1 61 369.273 2 ↓
    Mid Mid (pH 6-8) 3.16 10.52 -31.6 0 5 -1 61 369.273 2 ↓

    Parameters Provided:

    ring.id = 3793
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 = 3793 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=3793&filter.purchasability=annotated

    Embed Link to Results

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