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

    Analogs

    31881421
    31881421

    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) 3.34 0.91 -15.44 1 7 0 79 424.497 8 ↓
    Lo Low (pH 4.5-6) 3.34 1.25 -46.82 2 7 1 80 425.505 8 ↓

    Analogs

    31881421
    31881421

    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) 3.34 1.07 -17.81 1 7 0 79 424.497 8 ↓
    Lo Low (pH 4.5-6) 3.34 0.68 -34.96 2 7 1 80 425.505 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(3,4-dimethoxy-5-nitro-phenyl)methyl]isoquinoline 1-[(3,4-dimethoxy-5-nitro-phenyl…

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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) 3.98 9.53 -14.73 0 6 0 77 324.336 5 ↓
    Lo Low (pH 4.5-6) 3.98 9.79 -44.88 1 6 1 78 325.344 5 ↓

    Analogs

    39557174
    39557174

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[2-[(6,7-dimethoxy-1-isoquinolyl)methyl]-4,6-dimethoxy-phenyl]ethanone 1-[2-[(6,7-dimethoxy-1-isoquinol…

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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) 3.74 7.62 -13.58 0 6 0 67 381.428 7 ↓
    Lo Low (pH 4.5-6) 3.74 7.88 -33.05 1 6 1 68 382.436 7 ↓

    Analogs

    39289604
    39289604
    39289747
    39289747
    14178
    14178

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-isoquinoline 1-[(3,4-dimethoxyphenyl)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) 3.72 7.64 -13.47 0 5 0 50 339.391 6 ↓
    Lo Low (pH 4.5-6) 3.72 7.9 -42.25 1 5 1 51 340.399 6 ↓

    Analogs

    39289604
    39289604
    39289747
    39289747
    14178
    14178

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[(6,7-dimethoxy-1-isoquinolyl)methyl]-2-methoxy-phenol 4-[(6,7-dimethoxy-1-isoquinolyl)…

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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) 3.21 5.35 -11.59 1 5 0 61 325.364 5 ↓
    Lo Low (pH 4.5-6) 3.21 5.61 -41.34 2 5 1 62 326.372 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[2-[(6,7-dimethoxy-1-isoquinolyl)methyl]-4,5-dimethoxy-phenyl]carbamic-acid-methyl-ester N-[2-[(6,7-dimethoxy-1-isoquinol…

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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) 3.15 1.24 -16.08 1 8 0 88 412.442 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[2-[(6,7-dimethoxy-1-isoquinolyl)methyl]-4,5-dimethoxy-anilino]-4-keto-butyrate 4-[2-[(6,7-dimethoxy-1-isoquinol…

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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) 2.41 7.61 -60.12 1 9 -1 119 453.471 10 ↓
    Lo Low (pH 4.5-6) 2.41 8.43 -69.98 2 9 0 120 454.479 10 ↓
    Lo Low (pH 4.5-6) 2.41 7.31 -53.68 3 9 1 117 455.487 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (R)-(2,3-difluorophenyl)-(1-isoquinolyl)methanol (R)-(2,3-difluorophenyl)-(1-isoq…

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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) 3.44 6.16 -8.64 1 2 0 33 271.266 2 ↓
    Mid Mid (pH 6-8) 3.44 6.7 -35.73 2 2 1 34 272.274 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (S)-(2,3-difluorophenyl)-(1-isoquinolyl)methanol (S)-(2,3-difluorophenyl)-(1-isoq…

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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) 3.44 6.16 -8.62 1 2 0 33 271.266 2 ↓
    Mid Mid (pH 6-8) 3.44 6.7 -35.74 2 2 1 34 272.274 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (R)-(2,3-difluorophenyl)-(1-isoquinolyl)methanamine (R)-(2,3-difluorophenyl)-(1-isoq…

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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) 3.48 6.27 -7.3 2 2 0 39 270.282 2 ↓
    Mid Mid (pH 6-8) 3.48 6.59 -47.74 3 2 1 41 271.29 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (S)-(2,3-difluorophenyl)-(1-isoquinolyl)methanamine (S)-(2,3-difluorophenyl)-(1-isoq…

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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) 3.48 6.27 -8.19 2 2 0 39 270.282 2 ↓
    Mid Mid (pH 6-8) 3.48 6.62 -46.99 3 2 1 41 271.29 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1S)-1-(2,3-difluorophenyl)-1-(1-isoquinolyl)-N-methyl-methanamine (1S)-1-(2,3-difluorophenyl)-1-(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) 3.86 8.23 -40.89 2 2 1 29 285.317 3 ↓
    Mid Mid (pH 6-8) 3.86 7.21 -8.12 1 2 0 25 284.309 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1R)-1-(2,3-difluorophenyl)-1-(1-isoquinolyl)-N-methyl-methanamine (1R)-1-(2,3-difluorophenyl)-1-(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) 3.86 8.43 -42.15 2 2 1 29 285.317 3 ↓
    Mid Mid (pH 6-8) 3.86 7.37 -7.02 1 2 0 25 284.309 3 ↓

    Parameters Provided:

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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 = 100037 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=100037&filter.purchasability=annotated

    Embed Link to Results

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