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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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    Analogs

    36800884
    36800884

    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) 2.24 6.92 -46.75 1 3 1 25 259.782 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide 2-[4-(5-bromothiophene-2-carbony…

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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) 1.10 3.76 -48.92 3 5 1 68 347.258 3 ↓
    Hi High (pH 8-9.5) 1.10 2.08 -11.89 2 5 0 67 346.25 3 ↓

    Analogs

    42690531
    42690531

    Draw Identity 99% 90% 80% 70%

    Popular Name: [5-(3-hydroxyprop-1-ynyl)-2-thienyl]-(4-methyl-1,4-diazepan-1-yl)methanone [5-(3-hydroxyprop-1-ynyl)-2-thie…

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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) 1.24 5.31 -47.35 2 4 1 45 279.385 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [5-(4-hydroxybut-1-ynyl)-2-thienyl]-(4-methyl-1,4-diazepan-1-yl)methanone [5-(4-hydroxybut-1-ynyl)-2-thien…

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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) 1.51 6.08 -47.87 2 4 1 45 293.412 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-amino-5-methyl-2-thienyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone (4-amino-5-methyl-2-thienyl)-[4-…

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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) 1.05 4.76 -41.31 3 5 1 60 298.432 4 ↓
    Lo Low (pH 4.5-6) 1.05 4.54 -95.07 4 5 2 62 299.44 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3-amino-2-thienyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone (3-amino-2-thienyl)-[4-(2-methox…

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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) 0.83 4.02 -41.04 3 5 1 60 284.405 4 ↓
    Lo Low (pH 4.5-6) 0.83 3.95 -87.94 4 5 2 62 285.413 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5-chloro-2-thienyl)-(1,4-diazepan-1-yl)methanone (5-chloro-2-thienyl)-(1,4-diazep…

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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) 1.64 4.68 -52.43 2 3 1 37 245.755 1 ↓
    Hi High (pH 8-9.5) 1.64 3.36 -7.25 1 3 0 32 244.747 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[4-(4-amino-5-methyl-thiophene-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one 1-[4-(4-amino-5-methyl-thiophene…

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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) 1.27 5.02 -11.64 2 5 0 67 295.408 2 ↓
    Lo Low (pH 4.5-6) 1.27 4.82 -49.29 3 5 1 68 296.416 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[4-(3-aminothiophene-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one 1-[4-(3-aminothiophene-2-carbony…

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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) 1.05 4.29 -11.16 2 5 0 67 281.381 2 ↓
    Lo Low (pH 4.5-6) 1.05 4.18 -41.27 3 5 1 68 282.389 2 ↓

    Analogs

    42420326
    42420326

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-(4-acetyl-1,4-diazepane-1-carbonyl)thiophene-2-carboxylic 5-(4-acetyl-1,4-diazepane-1-carb…

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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) 0.61 6.27 -52.34 0 6 -1 81 295.34 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-isobutyl-1,4-diazepan-1-yl)-(3-methyl-2-thienyl)methanone (4-isobutyl-1,4-diazepan-1-yl)-(…

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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) 2.94 9 -44.81 1 3 1 25 281.445 3 ↓
    Hi High (pH 8-9.5) 2.94 7.41 -7.13 0 3 0 24 280.437 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3-methyl-2-thienyl)-(4-propyl-1,4-diazepan-1-yl)methanone (3-methyl-2-thienyl)-(4-propyl-1…

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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) 2.69 8.35 -44.84 1 3 1 25 267.418 3 ↓
    Hi High (pH 8-9.5) 2.69 6.49 -7.36 0 3 0 24 266.41 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[4-(4-ethyl-5-methyl-thiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide 2-[4-(4-ethyl-5-methyl-thiophene…

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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) 1.23 5.16 -50.16 3 5 1 68 310.443 4 ↓
    Hi High (pH 8-9.5) 1.23 3.48 -14.3 2 5 0 67 309.435 4 ↓

    Analogs

    44890419
    44890419

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5-bromo-2-thienyl)-(4-ethyl-1,4-diazepan-1-yl)methanone (5-bromo-2-thienyl)-(4-ethyl-1,4…

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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) 2.75 7.65 -44.42 1 3 1 25 318.26 2 ↓
    Hi High (pH 8-9.5) 2.75 5.79 -6.18 0 3 0 24 317.252 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-isobutyl-1,4-diazepan-1-yl)-(5-methyl-2-thienyl)methanone (4-isobutyl-1,4-diazepan-1-yl)-(…

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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) 2.78 9.13 -45.99 1 3 1 25 281.445 3 ↓
    Hi High (pH 8-9.5) 2.78 7.64 -8.14 0 3 0 24 280.437 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [3-(difluoromethoxy)-2-thienyl]-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]methanone [3-(difluoromethoxy)-2-thienyl]-…

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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) 2.23 6.91 -53.22 1 5 1 43 349.423 7 ↓
    Hi High (pH 8-9.5) 2.23 5.07 -13.39 0 5 0 42 348.415 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-ethyl-1,4-diazepan-1-yl)-(3-ethyl-2-thienyl)methanone (4-ethyl-1,4-diazepan-1-yl)-(3-e…

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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) 2.65 8.3 -44.55 1 3 1 25 267.418 3 ↓
    Hi High (pH 8-9.5) 2.65 6.49 -7.25 0 3 0 24 266.41 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[4-(3-ethylthiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-prop-2-ynyl-acetamide 2-[4-(3-ethylthiophene-2-carbony…

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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) 2.05 7.3 -49.56 2 5 1 54 334.465 5 ↓
    Hi High (pH 8-9.5) 2.05 5.61 -12.84 1 5 0 53 333.457 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1,4-diazepan-1-yl-(3-ethyl-2-thienyl)methanone 1,4-diazepan-1-yl-(3-ethyl-2-thi…

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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) 1.68 5.48 -51.56 2 3 1 37 239.364 2 ↓
    Hi High (pH 8-9.5) 1.68 4.15 -8.16 1 3 0 32 238.356 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[4-(3-ethylthiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide 2-[4-(3-ethylthiophene-2-carbony…

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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) 1.01 4.46 -48.78 3 5 1 68 296.416 4 ↓
    Hi High (pH 8-9.5) 1.01 2.78 -13.19 2 5 0 67 295.408 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[4-(3-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide 2-[4-(3-methylthiophene-2-carbon…

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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) 0.55 3.71 -49.23 3 5 1 68 282.389 3 ↓
    Hi High (pH 8-9.5) 0.55 2.03 -13.47 2 5 0 67 281.381 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide 2-[4-(5-methylthiophene-2-carbon…

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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) 0.39 3.84 -50.35 3 5 1 68 282.389 3 ↓
    Hi High (pH 8-9.5) 0.39 2.17 -14.27 2 5 0 67 281.381 3 ↓

    Parameters Provided:

    ring.id = 3842
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 = 3842 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=3842&filter.purchasability=annotated

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