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

    Analogs

    12039951
    12039951

    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) 5.11 8.03 -13.07 2 6 0 84 471.138 4 ↓
    Ref Reference (pH 7) 5.11 7.89 -21.65 2 6 0 84 471.138 4 ↓
    Hi High (pH 8-9.5) 5.57 6.29 -40.64 1 6 -1 87 470.13 4 ↓

    Analogs

    12039950
    12039950

    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) 5.11 8.03 -13.07 2 6 0 84 471.138 4 ↓
    Ref Reference (pH 7) 5.11 7.89 -21.63 2 6 0 84 471.138 4 ↓
    Hi High (pH 8-9.5) 5.57 6.29 -40.64 1 6 -1 87 470.13 4 ↓

    Analogs

    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) 4.88 8.92 -19.56 2 6 0 84 444.329 5 ↓
    Hi High (pH 8-9.5) 5.34 7.03 -56.62 1 6 -1 87 443.321 5 ↓
    Hi High (pH 8-9.5) 5.34 7.3 -42.55 1 6 -1 87 443.321 5 ↓

    Analogs

    13980947
    13980947
    6604410
    6604410
    8317804
    8317804

    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) 5.17 8.74 -12.38 2 6 0 84 444.329 5 ↓
    Ref Reference (pH 7) 5.17 8.61 -19.69 2 6 0 84 444.329 5 ↓
    Hi High (pH 8-9.5) 5.63 6.72 -56.31 1 6 -1 87 443.321 5 ↓

    Analogs

    12580088
    12580088

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2-bromo-4-tert-butylphenoxy)-N'-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)acetohydrazide 2-(2-bromo-4-tert-butylphenoxy)-…

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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) 4.75 8.08 -24.11 2 6 0 84 430.302 5 ↓
    Hi High (pH 8-9.5) 5.20 6.47 -46.44 1 6 -1 87 429.294 5 ↓
    Hi High (pH 8-9.5) 5.20 6.2 -62.65 1 6 -1 87 429.294 5 ↓

    Analogs

    12580182
    12580182

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2-bromo-4-tert-butylphenoxy)-N'-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene)acetohydrazide 2-(2-bromo-4-tert-butylphenoxy)-…

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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) 5.53 8.7 -21.44 2 6 0 84 509.198 5 ↓
    Hi High (pH 8-9.5) 5.99 6.81 -54.95 1 6 -1 87 508.19 5 ↓
    Hi High (pH 8-9.5) 5.99 7.08 -41.68 1 6 -1 87 508.19 5 ↓

    Analogs

    12582634
    12582634
    13978103
    13978103
    8317804
    8317804
    6604410
    6604410

    Draw Identity 99% 90% 80% 70%

    Popular Name: N'-(6-bromo-5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-2-phenoxyacetohydrazide N'-(6-bromo-5-methyl-2-oxo-1,2-d…

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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) 3.46 6.29 -20.12 2 6 0 84 388.221 4 ↓
    Hi High (pH 8-9.5) 3.92 4.67 -42.14 1 6 -1 87 387.213 4 ↓
    Hi High (pH 8-9.5) 3.92 4.39 -56.88 1 6 -1 87 387.213 4 ↓

    Analogs

    6636542
    6636542

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2,5-dimethylphenoxy)-N-[(1-ethyl-2-oxo-indolin-3-ylidene)amino]acetamide 2-(2,5-dimethylphenoxy)-N-[(1-et…

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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) 3.57 9.44 -23.08 1 6 0 73 351.406 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2,4-dibromo-6-isopropyl-3-methylphenoxy)-N'-(1,5-dimethyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)acetohydrazide 2-(2,4-dibromo-6-isopropyl-3-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) 5.69 0.2 -13.23 1 6 0 72 537.252 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3-chlorophenoxy)-N-(2-oxoindolin-3-ylidene)amino-propanamide 2-(3-chlorophenoxy)-N-(2-oxoindo…

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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) 3.32 6.21 -23.42 2 6 0 84 343.77 4 ↓
    Hi High (pH 8-9.5) 3.78 4.59 -44.98 1 6 -1 87 342.762 4 ↓
    Hi High (pH 8-9.5) 3.78 4.32 -61.36 1 6 -1 87 342.762 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3-chlorophenoxy)-N-(2-oxoindolin-3-ylidene)amino-propanamide 2-(3-chlorophenoxy)-N-(2-oxoindo…

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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) 3.32 6.22 -19.91 2 6 0 84 343.77 4 ↓
    Hi High (pH 8-9.5) 3.78 4.59 -45 1 6 -1 87 342.762 4 ↓
    Hi High (pH 8-9.5) 3.78 4.31 -58.14 1 6 -1 87 342.762 4 ↓

    Analogs

    4963089
    4963089
    5006180
    5006180
    8302149
    8302149
    18212240
    18212240

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2,3-dimethylphenoxy)-N-(5-nitro-2-oxo-indolin-3-ylidene)amino-acetamide 2-(2,3-dimethylphenoxy)-N-(5-nit…

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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) 3.04 7.09 -21.63 2 9 0 129 368.349 5 ↓
    Hi High (pH 8-9.5) 3.50 5.21 -46.88 1 9 -1 132 367.341 5 ↓

    Analogs

    5737840
    5737840
    6563684
    6563684
    6563685
    6563685
    6635372
    6635372
    6636041
    6636041

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[1-(3-cyanopropyl)-2-oxo-indolin-3-ylidene]amino-2-(3-methylphenoxy)-acetamide N-[1-(3-cyanopropyl)-2-oxo-indol…

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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) 2.52 10.13 -23.95 1 7 0 96 376.416 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: acetic acid, (2-methoxyphenoxy)-, [(3E)-1,2-dihydro-1-methyl-2-oxo-3H-indol-3-ylidene]hydrazide acetic acid, (2-methoxyphenoxy)-…

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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) 1.99 7.02 -19.39 1 7 0 82 339.351 5 ↓

    Parameters Provided:

    ring.id = 85493
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 = 85493 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=85493&filter.purchasability=annotated

    Embed Link to Results

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