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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: (2R,5S)-4-amino-1-(benzenesulfonyl)-5-benzoyl-2-(p-tolyl)-2,5-dihydropyrrole-3-carbonitrile (2R,5S)-4-amino-1-(benzenesulfon…

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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) 4.04 10.15 -21.09 2 6 0 104 443.528 5 ↓
    Lo Low (pH 4.5-6) 4.04 10.23 -65.37 3 6 1 106 444.536 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S,5S)-4-amino-1-(benzenesulfonyl)-5-benzoyl-2-(p-tolyl)-2,5-dihydropyrrole-3-carbonitrile (2S,5S)-4-amino-1-(benzenesulfon…

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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) 4.04 10.71 -20.88 2 6 0 104 443.528 5 ↓
    Lo Low (pH 4.5-6) 4.04 10.61 -66.31 3 6 1 106 444.536 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R,5S)-4-amino-1-(benzenesulfonyl)-5-benzoyl-2-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile (2R,5S)-4-amino-1-(benzenesulfon…

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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 8.78 -20.97 2 7 0 114 459.527 6 ↓
    Lo Low (pH 4.5-6) 3.65 8.87 -66.49 3 7 1 115 460.535 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S,5S)-4-amino-1-(benzenesulfonyl)-5-benzoyl-2-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile (2S,5S)-4-amino-1-(benzenesulfon…

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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 9.33 -22.62 2 7 0 114 459.527 6 ↓
    Lo Low (pH 4.5-6) 3.65 9.24 -68.92 3 7 1 115 460.535 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R,5R)-4-amino-5-benzoyl-1-(4-chlorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carbonitrile (2R,5R)-4-amino-5-benzoyl-1-(4-c…

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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) 4.27 9.19 -12.51 2 6 0 104 463.946 5 ↓
    Lo Low (pH 4.5-6) 4.27 9.01 -59.05 3 6 1 106 464.954 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S,5R)-4-amino-5-benzoyl-1-(4-chlorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carbonitrile (2S,5R)-4-amino-5-benzoyl-1-(4-c…

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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) 4.27 9.8 -14.07 2 6 0 104 463.946 5 ↓
    Lo Low (pH 4.5-6) 4.27 9.54 -60.75 3 6 1 106 464.954 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R,5S)-4-amino-5-benzoyl-1-(4-chlorophenyl)sulfonyl-2-(p-tolyl)-2,5-dihydropyrrole-3-carbonitrile (2R,5S)-4-amino-5-benzoyl-1-(4-c…

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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) 4.72 10.67 -19.06 2 6 0 104 477.973 5 ↓
    Lo Low (pH 4.5-6) 4.72 10.75 -65.61 3 6 1 106 478.981 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S,5S)-4-amino-5-benzoyl-1-(4-chlorophenyl)sulfonyl-2-(p-tolyl)-2,5-dihydropyrrole-3-carbonitrile (2S,5S)-4-amino-5-benzoyl-1-(4-c…

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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) 4.72 11.23 -19.6 2 6 0 104 477.973 5 ↓
    Lo Low (pH 4.5-6) 4.72 11.13 -67.02 3 6 1 106 478.981 5 ↓

    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) 4.33 9.3 -19.55 2 7 0 114 493.972 6 ↓
    Lo Low (pH 4.5-6) 4.33 9.39 -67.26 3 7 1 115 494.98 6 ↓

    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) 4.33 9.85 -21.43 2 7 0 114 493.972 6 ↓
    Lo Low (pH 4.5-6) 4.33 9.76 -69.75 3 7 1 115 494.98 6 ↓

    Parameters Provided:

    ring.id = 47464
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 = 47464 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=47464&filter.purchasability=annotated

    Embed Link to Results

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