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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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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) 3.36 7.96 -8.88 0 2 0 20 249.379 1 ↓

    Analogs

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    Popular Name: (3S)-3-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyrrolidine-3-carboxylic (3S)-3-methyl-1-(5,6,7,8-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) 2.95 8.64 -50.63 0 4 -1 60 306.407 2 ↓

    Analogs

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    Popular Name: (3R)-3-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyrrolidine-3-carboxylic (3R)-3-methyl-1-(5,6,7,8-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) 2.95 8.82 -48.57 0 4 -1 60 306.407 2 ↓

    Analogs

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    Popular Name: (2S,4R)-4-amino-N,N-diethyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyrrolidine-2 (2S,4R)-4-amino-N,N-diethyl-1-(5…

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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) 2.04 7.04 -71.61 3 5 1 68 364.535 4 ↓

    Analogs

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    Popular Name: 2-[(2R)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyrrolidin-2-yl]acetic 2-[(2R)-1-(5,6,7,8-tetrahydro-4H…

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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) 2.86 8.98 -54.74 0 4 -1 60 306.407 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(2S)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyrrolidin-2-yl]acetic 2-[(2S)-1-(5,6,7,8-tetrahydro-4H…

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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) 2.86 9.03 -54.82 0 4 -1 60 306.407 3 ↓

    Parameters Provided:

    ring.id = 257561
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 = 257561 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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    //zinc12.docking.org/results/combination?ring.id=257561&filter.purchasability=annotated

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