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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: [(2S)-4-[(2-fluorophenyl)methyl]-2-isopropyl-piperazin-1-yl]-(2-furyl)methanone [(2S)-4-[(2-fluorophenyl)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) 3.15 6.93 -7.95 0 4 0 37 330.403 4 ↓

    Analogs

    13010162
    13010162

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5-bromo-2-furyl)-[4-[(1R)-1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone (5-bromo-2-furyl)-[4-[(1R)-1-(2-…

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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) 4.05 8.23 -5.7 0 4 0 37 397.7 3 ↓

    Analogs

    13010160
    13010160

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5-bromo-2-furyl)-[4-[(1S)-1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone (5-bromo-2-furyl)-[4-[(1S)-1-(2-…

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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) 4.05 8.11 -5.85 0 4 0 37 397.7 3 ↓

    Analogs

    6349132
    6349132
    6378904
    6378904
    4373961
    4373961

    Draw Identity 99% 90% 80% 70%

    Popular Name: [5-(diethylaminomethyl)-2-furyl]-[(2S)-4-[(2-fluorophenyl)methyl]-2-isopropyl-piperazin-1-yl]methano [5-(diethylaminomethyl)-2-furyl]…

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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) 3.94 13.19 -96.88 2 5 2 42 417.569 8 ↓
    Mid Mid (pH 6-8) 3.94 10.97 -43.89 1 5 1 41 416.561 8 ↓

    Analogs

    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) 3.00 6.68 -6.76 0 4 0 37 367.218 3 ↓

    Analogs

    26536708
    26536708

    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) 3.43 7.62 -8.75 0 4 0 37 353.249 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-fluoro-3-[[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]methyl]benzonitrile 4-fluoro-3-[[4-(5-methylfuran-2-…

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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 9.53 -50.9 1 5 1 62 328.367 3 ↓
    Mid Mid (pH 6-8) 1.99 7.35 -11.43 0 5 0 60 327.359 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [4-[(2-hydroxy-5-nitro-phenyl)methyl]piperazin-1-yl]-(5-methyl-2-furyl)methanone [4-[(2-hydroxy-5-nitro-phenyl)me…

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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) 2.02 4.63 -13.22 1 8 0 103 345.355 4 ↓
    Hi High (pH 8-9.5) 2.02 5.39 -36.29 0 8 -1 106 344.347 4 ↓
    Mid Mid (pH 6-8) 2.02 7.74 -32.51 1 8 0 107 345.355 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]furan-2-sulfonamide 5-[4-[(3-chlorophenyl)methyl]pip…

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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) 1.56 1.37 -13.69 2 7 0 97 383.857 4 ↓
    Hi High (pH 8-9.5) 1.56 1.86 -38.44 1 7 -1 94 382.849 4 ↓
    Mid Mid (pH 6-8) 1.56 3.59 -54.38 3 7 1 98 384.865 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [4-[(3-fluoro-4-methoxy-phenyl)methyl]piperazin-1-yl]-(5-methyl-2-furyl)methanone [4-[(3-fluoro-4-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) 2.29 8.42 -52.49 1 5 1 47 333.383 4 ↓
    Mid Mid (pH 6-8) 2.29 6.19 -11.8 0 5 0 46 332.375 4 ↓

    Parameters Provided:

    ring.id = 5461
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 = 5461 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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    //zinc12.docking.org/results/combination?ring.id=5461&filter.purchasability=annotated

    Embed Link to Results

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