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

    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) 2.91 8.98 -29.38 1 7 0 98 398.44 5 ↓

    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) 2.91 8.97 -29.1 1 7 0 98 398.44 5 ↓

    Analogs

    2185692
    2185692

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    Popular Name: (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-5-keto-2,7,7-trimethyl-1,4,6,8-tetrahydroquinoline-3-carboxyli (4R)-4-(6-bromo-1,3-benzodioxol-…

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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) 5.72 11.79 -19.2 1 6 0 74 490.394 6 ↓

    Analogs

    2185692
    2185692

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    Popular Name: (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-5-keto-2,7,7-trimethyl-1,4,6,8-tetrahydroquinoline-3-carboxyli (4S)-4-(6-bromo-1,3-benzodioxol-…

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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) 5.72 11.7 -15.06 1 6 0 74 490.394 6 ↓

    Analogs

    2796163
    2796163
    17520090
    17520090
    17520092
    17520092
    2057107
    2057107

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-5-keto-2,7,7-trimethyl-1,4,6,8-tetrahydroquinoline-3-carboxyli (4S)-4-(6-bromo-1,3-benzodioxol-…

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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) 4.08 9.32 -16.76 1 7 0 83 492.366 6 ↓

    Analogs

    17520090
    17520090
    17520092
    17520092
    2796162
    2796162

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-5-keto-2,7,7-trimethyl-1,4,6,8-tetrahydroquinoline-3-carboxyli (4R)-4-(6-bromo-1,3-benzodioxol-…

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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) 4.08 9.33 -16.92 1 7 0 83 492.366 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-5-keto-2-methyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic-a (4R)-4-(6-bromo-1,3-benzodioxol-…

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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) 5.07 10.74 -18.59 1 6 0 74 462.34 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-5-keto-2-methyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic-a (4S)-4-(6-bromo-1,3-benzodioxol-…

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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) 5.07 10.74 -18.57 1 6 0 74 462.34 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4R)-4-(6-chloro-1,3-benzodioxol-5-yl)-5-keto-2-methyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic- (4R)-4-(6-chloro-1,3-benzodioxol…

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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) 4.93 10.8 -20.39 1 6 0 74 417.889 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-5-keto-2-methyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic- (4S)-4-(6-chloro-1,3-benzodioxol…

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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) 4.93 10.69 -16.27 1 6 0 74 417.889 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4R)-4-(6-chloro-1,3-benzodioxol-5-yl)-5-keto-2,7,7-trimethyl-1,4,6,8-tetrahydroquinoline-3-carboxyl (4R)-4-(6-chloro-1,3-benzodioxol…

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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) 5.59 11.71 -19.85 1 6 0 74 445.943 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-5-keto-2,7,7-trimethyl-1,4,6,8-tetrahydroquinoline-3-carboxyl (4S)-4-(6-chloro-1,3-benzodioxol…

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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) 5.59 11.61 -15.57 1 6 0 74 445.943 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4S,6S,7R)-5-keto-2,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-4,6,7,8-tetrahydro-1H-quinoline-3,6- (4S,6S,7R)-5-keto-2,7-dimethyl-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) 3.88 13.27 -23.06 1 11 0 146 532.571 10 ↓

    Analogs

    33695250
    33695250
    33695251
    33695251

    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) 4.47 12.6 -25.9 1 8 0 100 487.574 9 ↓

    Parameters Provided:

    ring.id = 133523
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 = 133523 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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    //zinc12.docking.org/results/combination?ring.id=133523&filter.purchasability=annotated

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    line: 245