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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%

    Popular Name: (5-chloro-2-hydroxy-3-methoxy-phenyl)-methyl-BLAHone (5-chloro-2-hydroxy-3-methoxy-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) 2.32 5.33 -44.43 4 6 1 75 380.877 2 ↓
    Hi High (pH 8-9.5) 2.32 3.67 -50.46 2 6 -1 77 378.861 2 ↓
    Mid Mid (pH 6-8) 2.32 2.87 -15.71 3 6 0 74 379.869 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5-chloro-2-hydroxy-3-methoxy-phenyl)-methyl-BLAHone (5-chloro-2-hydroxy-3-methoxy-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) 2.32 5.33 -44.58 4 6 1 75 380.877 2 ↓
    Hi High (pH 8-9.5) 2.32 3.68 -50.06 2 6 -1 77 378.861 2 ↓
    Mid Mid (pH 6-8) 2.32 2.89 -15.7 3 6 0 74 379.869 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3-chloro-4-methoxy-phenyl)-methyl-BLAHone (3-chloro-4-methoxy-phenyl)-meth…

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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) 2.81 6.94 -44.59 3 5 1 55 364.878 2 ↓
    Mid Mid (pH 6-8) 2.81 4.49 -15.92 2 5 0 54 363.87 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3-chloro-4-methoxy-phenyl)-methyl-BLAHone (3-chloro-4-methoxy-phenyl)-meth…

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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) 2.81 6.92 -44.89 3 5 1 55 364.878 2 ↓
    Mid Mid (pH 6-8) 2.81 4.47 -15.97 2 5 0 54 363.87 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2-hydroxy-3-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(1H)-one 2-(2-hydroxy-3-methoxyphenyl)-7-…

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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) 1.69 4.81 -45.33 4 6 1 75 346.432 2 ↓
    Hi High (pH 8-9.5) 1.69 3.15 -55.54 2 6 -1 77 344.416 2 ↓
    Mid Mid (pH 6-8) 1.69 2.35 -16.51 3 6 0 74 345.424 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2-hydroxy-3-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(1H)-one 2-(2-hydroxy-3-methoxyphenyl)-7-…

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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) 1.69 4.81 -45.54 4 6 1 75 346.432 2 ↓
    Hi High (pH 8-9.5) 1.69 3.16 -55.19 2 6 -1 77 344.416 2 ↓
    Mid Mid (pH 6-8) 1.69 2.37 -16.52 3 6 0 74 345.424 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3,5-dibromo-2-methoxy-phenyl)-methyl-BLAHone (3,5-dibromo-2-methoxy-phenyl)-m…

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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) 3.67 8.28 -44.91 3 5 1 55 488.225 2 ↓
    Mid Mid (pH 6-8) 3.67 5.82 -16.17 2 5 0 54 487.217 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3,5-dibromo-2-methoxy-phenyl)-methyl-BLAHone (3,5-dibromo-2-methoxy-phenyl)-m…

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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) 3.67 8.31 -45.43 3 5 1 55 488.225 2 ↓
    Mid Mid (pH 6-8) 3.67 5.86 -16.18 2 5 0 54 487.217 2 ↓

    Analogs

    2785203
    2785203
    2785205
    2785205

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

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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) 3.65 9.82 -48.26 3 8 1 105 425.49 3 ↓
    Mid Mid (pH 6-8) 3.65 7.37 -17.63 2 8 0 103 424.482 3 ↓

    Analogs

    2785203
    2785203
    2785205
    2785205

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

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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) 3.65 9.82 -48.78 3 8 1 105 425.49 3 ↓
    Mid Mid (pH 6-8) 3.65 7.36 -17.45 2 8 0 103 424.482 3 ↓

    Analogs

    4172286
    4172286

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-isopropylphenyl)-methyl-BLAHone (4-isopropylphenyl)-methyl-BLAHone

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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) 3.65 9.02 -42.96 3 4 1 46 342.488 2 ↓
    Mid Mid (pH 6-8) 3.65 6.56 -14.11 2 4 0 44 341.48 2 ↓

    Analogs

    4172286
    4172286

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-isopropylphenyl)-methyl-BLAHone (4-isopropylphenyl)-methyl-BLAHone

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    Activity (Go SEA)

    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) 3.65 9.01 -43.19 3 4 1 46 342.488 2 ↓
    Mid Mid (pH 6-8) 3.65 6.55 -14.05 2 4 0 44 341.48 2 ↓

    Analogs

    4525609
    4525609

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

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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) 3.78 9.39 -39.08 3 4 1 46 383.324 2 ↓
    Mid Mid (pH 6-8) 3.78 7.01 -11.35 2 4 0 44 382.316 2 ↓

    Analogs

    4525609
    4525609

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

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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) 3.78 9.52 -38.91 3 4 1 46 383.324 2 ↓
    Mid Mid (pH 6-8) 3.78 7.21 -11.2 2 4 0 44 382.316 2 ↓

    Analogs

    4887882
    4887882

    Draw Identity 99% 90% 80% 70%

    Popular Name: [4-(diethylamino)phenyl]-methyl-BLAHone [4-(diethylamino)phenyl]-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) 3.00 9.44 -74.32 4 5 0 50 372.538 4 ↓
    Hi High (pH 8-9.5) 3.00 6.93 -12.69 2 5 0 48 370.522 4 ↓
    Mid Mid (pH 6-8) 3.00 7.02 -21.9 3 5 0 49 371.53 4 ↓

    Analogs

    4887882
    4887882

    Draw Identity 99% 90% 80% 70%

    Popular Name: [4-(diethylamino)phenyl]-methyl-BLAHone [4-(diethylamino)phenyl]-methyl-…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    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) 3.00 9.43 -75.16 4 5 0 50 372.538 4 ↓
    Hi High (pH 8-9.5) 3.00 6.93 -12.69 2 5 0 48 370.522 4 ↓
    Mid Mid (pH 6-8) 3.00 7.03 -22.03 3 5 0 49 371.53 4 ↓

    Analogs

    2785205
    2785205
    20130358
    20130358
    20130361
    20130361

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    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) 4.03 10.47 -45.8 3 8 1 105 439.517 4 ↓

    Analogs

    20130358
    20130358
    20130361
    20130361
    2785203
    2785203

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    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) 4.03 10.46 -45.21 3 8 1 105 439.517 4 ↓

    Analogs

    2785305
    2785305
    2738131
    2738131

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

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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) 4.95 -3.23 -43.38 3 6 1 67 479.409 5 ↓

    Analogs

    2785303
    2785303
    2738131
    2738131

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

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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) 4.95 -3.24 -44.99 3 6 1 67 479.409 5 ↓

    Analogs

    2785464
    2785464

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

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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) 1.34 7.15 -42.36 3 6 1 63 346.48 2 ↓

    Analogs

    2785462
    2785462

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    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) 1.34 7.16 -42.42 3 6 1 63 346.48 2 ↓

    Analogs

    13115400
    13115400
    16185265
    16185265
    20064884
    20064884
    20064886
    20064886
    20103409
    20103409

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-bromophenyl)vinyl-methyl-BLAHone 2-(4-bromophenyl)vinyl-methyl-BL…

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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) 3.71 -3.97 -42.73 3 4 1 45 405.341 2 ↓

    Parameters Provided:

    ring.id = 25966
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 = 25966 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=25966&filter.purchasability=annotated

    Embed Link to Results

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    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 245