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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
    UCSF
    ZINC Item Suppliers, Protomers, & Similar Substances

    Analogs

    36614874
    36614874
    36614951
    36614951
    36614966
    36614966
    36615075
    36615075
    36615197
    36615197

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-piperazine 1-[(3-fluorophenyl)methyl]-4-(1-…

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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) 1.06 3.31 -12.45 0 6 0 58 338.408 4 ↓

    Analogs

    36614766
    36614766
    36614802
    36614802
    36614846
    36614846
    36614888
    36614888
    36614951
    36614951

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(4-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-piperazine 1-[(4-fluorophenyl)methyl]-4-(1-…

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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) 1.08 3.31 -12.77 0 6 0 58 338.408 4 ↓

    Analogs

    36614793
    36614793
    36614828
    36614828

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(4-chlorophenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-piperazine 1-[(4-chlorophenyl)methyl]-4-(1-…

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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) 1.60 3.77 -12.08 0 6 0 58 354.863 4 ↓

    Analogs

    36615030
    36615030

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(2,6-dichlorophenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-piperazine 1-[(2,6-dichlorophenyl)methyl]-4…

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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) 2.18 3.91 -11.95 0 6 0 58 389.308 4 ↓

    Analogs

    36614802
    36614802
    36614888
    36614888
    36614951
    36614951
    36614966
    36614966
    36614998
    36614998

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-piperazine 1-[(2-fluorophenyl)methyl]-4-(1-…

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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) 1.03 3.33 -12.6 0 6 0 58 338.408 4 ↓

    Analogs

    36614966
    36614966
    36615197
    36615197

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(1-ethylpyrazol-4-yl)sulfonyl-4-[(2-fluorophenyl)methyl]piperazine 1-(1-ethylpyrazol-4-yl)sulfonyl-…

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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) 1.41 4.19 -13.2 0 6 0 58 352.435 5 ↓

    Analogs

    36614788
    36614788
    36615030
    36615030

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(2,4-dichlorophenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-piperazine 1-[(2,4-dichlorophenyl)methyl]-4…

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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) 2.20 4.49 -12.64 0 6 0 58 389.308 4 ↓

    Analogs

    36614462
    36614462
    36614548
    36614548
    36614664
    36614664

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(4-chlorophenyl)methyl]-4-(1-ethyl-5-methyl-pyrazol-4-yl)sulfonyl-piperazine 1-[(4-chlorophenyl)methyl]-4-(1-…

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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) 2.19 5.02 -13.28 0 6 0 58 382.917 5 ↓

    Analogs

    36614461
    36614461
    36614465
    36614465
    36614484
    36614484
    36614504
    36614504
    36614555
    36614555

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(2-chlorophenyl)methyl]-4-[1-(difluoromethyl)-3,5-dimethyl-pyrazol-4-yl]sulfonyl-piperazine 1-[(2-chlorophenyl)methyl]-4-[1-…

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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) 2.55 5.49 -11.35 0 6 0 58 418.897 5 ↓

    Analogs

    36614512
    36614512
    36614916
    36614916

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(2-chloro-4-fluoro-phenyl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-piperazine 1-[(2-chloro-4-fluoro-phenyl)met…

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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) 2.13 5.32 -12.66 0 6 0 58 400.907 4 ↓

    Analogs

    36614460
    36614460
    36614473
    36614473
    36614664
    36614664
    36614747
    36614747

    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) 2.80 5.73 -11.73 0 6 0 58 417.362 5 ↓

    Analogs

    36614460
    36614460
    36614473
    36614473
    36614512
    36614512
    36614548
    36614548
    36614664
    36614664

    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) 2.78 5.14 -11.62 0 6 0 58 417.362 5 ↓

    Analogs

    36614664
    36614664

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(4-chlorophenyl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-piperazine 1-[(4-chlorophenyl)methyl]-4-(1,…

    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) 2.04 5.23 -11.96 0 6 0 58 382.917 4 ↓
    Lo Low (pH 4.5-6) 2.04 7.45 -55.1 1 6 1 60 383.925 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(1S)-1-(2-chlorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)sulfonyl-piperazine 1-[(1S)-1-(2-chlorophenyl)ethyl]…

    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) 2.11 4.97 -11.74 0 6 0 58 368.89 4 ↓
    Lo Low (pH 4.5-6) 2.11 6.47 -47.89 1 6 1 60 369.898 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(1R)-1-(2-chlorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)sulfonyl-piperazine 1-[(1R)-1-(2-chlorophenyl)ethyl]…

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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) 2.11 5.03 -12.54 0 6 0 58 368.89 4 ↓
    Lo Low (pH 4.5-6) 2.11 6.61 -47.59 1 6 1 60 369.898 4 ↓

    Parameters Provided:

    ring.id = 73470
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 = 73470 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=73470&filter.purchasability=annotated

    Embed Link to Results

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