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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

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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) 1.40 5.16 -11.97 0 5 0 55 291.376 3 ↓

    Analogs

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    Popular Name: 2-(3-amino-1-methyl-pyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-ol 2-(3-amino-1-methyl-pyrazol-4-yl…

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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) 0.12 0.56 -14.02 3 7 0 101 308.363 2 ↓

    Analogs

    6948226
    6948226

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-7-ol 2-[(3,5-dimethyl-1H-pyrazol-4-yl…

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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) 0.89 1.58 -12.4 2 6 0 86 307.375 2 ↓

    Analogs

    16700959
    16700959

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-7-ol 2-[(5-methyl-1H-pyrazol-4-yl)sul…

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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) 0.67 0.41 -12.02 2 6 0 86 293.348 2 ↓

    Parameters Provided:

    ring.id = 4487
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 = 4487 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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    //zinc12.docking.org/results/combination?ring.id=4487&filter.purchasability=annotated

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