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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: 1-(4,5,6,7-tetrahydrobenzothiophene-3-carbonyl)piperidine-4-carboxylic 1-(4,5,6,7-tetrahydrobenzothioph…

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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 8.58 -50.88 0 4 -1 60 292.38 2 ↓

    Analogs

    16580811
    16580811
    32666432
    32666432
    32666433
    32666433

    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) 3.29 9.28 -8.39 0 2 0 20 277.433 1 ↓

    Analogs

    32666432
    32666432
    32666433
    32666433
    16580809
    16580809

    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) 3.29 9.32 -8.3 0 2 0 20 277.433 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-methyl-1-(4,5,6,7-tetrahydrobenzothiophene-3-carbonyl)piperidine-4-carboxylic 4-methyl-1-(4,5,6,7-tetrahydrobe…

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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) 1.93 8.86 -52.1 0 4 -1 60 306.407 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3S)-3-methyl-1-(4,5,6,7-tetrahydrobenzothiophene-3-carbonyl)piperidine-3-carboxylic (3S)-3-methyl-1-(4,5,6,7-tetrahy…

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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) 1.93 9.31 -55.24 0 4 -1 60 306.407 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3R)-3-methyl-1-(4,5,6,7-tetrahydrobenzothiophene-3-carbonyl)piperidine-3-carboxylic (3R)-3-methyl-1-(4,5,6,7-tetrahy…

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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) 1.93 9.32 -45.57 0 4 -1 60 306.407 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-methyl-1-[(6R)-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carbonyl]piperidine-4-carboxamide N-methyl-1-[(6R)-6-methyl-4,5,6,…

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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 6.88 -17.03 1 4 0 49 320.458 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carbonyl]piperidine-4-carboxamide N-methyl-1-[(6S)-6-methyl-4,5,6,…

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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 6.84 -14.72 1 4 0 49 320.458 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(6R)-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carbonyl]piperidine-4-sulfonamide 1-[(6R)-6-methyl-4,5,6,7-tetrahy…

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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) 1.32 3.65 -20.29 2 5 0 80 342.486 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(6S)-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carbonyl]piperidine-4-sulfonamide 1-[(6S)-6-methyl-4,5,6,7-tetrahy…

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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) 1.32 3.59 -20.24 2 5 0 80 342.486 2 ↓

    Parameters Provided:

    ring.id = 31380
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 = 31380 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=31380&filter.purchasability=annotated

    Embed Link to Results

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