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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%


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    Popular Name:

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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) 6.65 12.23 -7.99 0 2 0 25 340.47 4 ↓
    Ref Reference (pH 7) 6.65 13.73 -7.48 0 2 0 25 340.47 4 ↓
    Ref Reference (pH 7) 6.65 12.92 -10.5 0 2 0 25 340.47 4 ↓

    Analogs

    5821127
    5821127
    5844614
    5844614

    Draw Identity 99% 90% 80% 70%


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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) 4.51 11.85 -11.82 0 4 0 72 334.382 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl 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) 4.76 7.59 -52.96 1 8 -1 121 431.424 8 ↓
    Mid Mid (pH 6-8) 4.76 6.83 -17.3 2 8 0 118 432.432 8 ↓
    Lo Low (pH 4.5-6) 4.76 7.14 -53.08 3 8 1 119 433.44 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl 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) 5.31 11.15 -16.95 0 8 0 96 460.486 10 ↓
    Lo Low (pH 4.5-6) 5.31 11.55 -42.56 1 8 1 97 461.494 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[[4-[(Z)-(5-carboxy-2-methoxy-phenyl)iminomethyl]phenyl]methyleneamino]-4-methoxy-benzoic 3-[[4-[(Z)-(5-carboxy-2-methoxy-…

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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) 4.79 10.97 -106.18 0 8 -2 123 430.416 8 ↓
    Lo Low (pH 4.5-6) 4.79 9.51 -101.2 1 8 -1 125 431.424 8 ↓

    Analogs

    4991249
    4991249

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[[4-[(3-carboxy-4-hydroxy-phenyl)iminomethyl]phenyl]methyleneamino]-2-hydroxy-benzoic 5-[[4-[(3-carboxy-4-hydroxy-phen…

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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) 4.82 8.33 -111.07 2 8 -2 145 402.362 6 ↓
    Lo Low (pH 4.5-6) 4.82 7.03 -103.43 3 8 -1 147 403.37 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[[4-[(Z)-(4-carboxy-2-hydroxy-phenyl)iminomethyl]phenyl]methyleneamino]-3-hydroxy-benzoic 4-[[4-[(Z)-(4-carboxy-2-hydroxy-…

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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) 4.24 5.56 -184.45 1 8 -3 148 401.354 6 ↓
    Mid Mid (pH 6-8) 4.24 4.77 -110.33 2 8 -2 145 402.362 6 ↓

    Analogs

    5543239
    5543239

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    Popular Name: 2-[[4-[(Z)-(2-hydroxy-4-nitro-phenyl)iminomethyl]phenyl]methyleneamino]-5-nitro-phenol 2-[[4-[(Z)-(2-hydroxy-4-nitro-ph…

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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) 4.34 6.97 -17.21 2 10 0 157 406.354 6 ↓
    Lo Low (pH 4.5-6) 4.34 7.23 -60.4 3 10 1 158 407.362 6 ↓

    Analogs

    2154745
    2154745

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    Popular Name: methyl 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) 5.34 8.45 -17.4 2 8 0 118 432.432 8 ↓
    Hi High (pH 8-9.5) 5.34 9.43 -67.52 1 8 -1 121 431.424 8 ↓
    Lo Low (pH 4.5-6) 5.34 8.74 -64.78 3 8 1 119 433.44 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl 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) 6.09 10.3 -16.87 2 8 0 118 460.486 10 ↓
    Hi High (pH 8-9.5) 6.09 11.28 -67.73 1 8 -1 121 459.478 10 ↓
    Hi High (pH 8-9.5) 6.09 12.3 -118.38 0 8 -2 123 458.47 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl 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) 5.34 8.48 -16.5 2 8 0 118 432.432 8 ↓
    Hi High (pH 8-9.5) 5.34 9.49 -62.77 1 8 -1 121 431.424 8 ↓
    Lo Low (pH 4.5-6) 5.34 8.91 -55.92 3 8 1 119 433.44 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl 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) 6.09 10.4 -20.37 2 8 0 118 460.486 10 ↓
    Hi High (pH 8-9.5) 6.09 11.31 -63.1 1 8 -1 121 459.478 10 ↓
    Mid Mid (pH 6-8) 6.09 10.34 -16.23 2 8 0 118 460.486 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(2,6-diisopropylphenyl)-1-[4-[(E)-(2,6-diisopropylphenyl)iminomethyl]phenyl]methanimine N-(2,6-diisopropylphenyl)-1-[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) 8.68 19.59 -5.44 0 2 0 25 452.686 8 ↓
    Lo Low (pH 4.5-6) 8.68 19.94 -33.28 1 2 1 26 453.694 8 ↓

    Parameters Provided:

    ring.id = 42313
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 = 42313 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=42313&filter.purchasability=annotated

    Embed Link to Results

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