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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%


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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) 3.72 8.01 -10.03 2 5 0 101 343.434 2 ↓
    Lo Low (pH 4.5-6) 3.72 7.85 -47.77 3 5 1 102 344.442 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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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) 3.72 8.44 -8.41 2 5 0 101 343.434 2 ↓
    Lo Low (pH 4.5-6) 3.72 8.26 -48.53 3 5 1 102 344.442 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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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) 3.72 8.44 -8.42 2 5 0 101 343.434 2 ↓
    Lo Low (pH 4.5-6) 3.72 8.28 -48.58 3 5 1 102 344.442 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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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) 3.72 8.05 -10.11 2 5 0 101 343.434 2 ↓
    Lo Low (pH 4.5-6) 3.72 7.88 -47.91 3 5 1 102 344.442 2 ↓

    Analogs

    19851720
    19851720
    19851723
    19851723
    27329645
    27329645
    27329650
    27329650
    34687801
    34687801

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4S,4aS)-2-amino-4-(2-chloro-4,5-diethoxy-phenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbon (4S,4aS)-2-amino-4-(2-chloro-4,5…

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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) 4.15 9.58 -8.99 2 6 0 116 422.916 5 ↓
    Lo Low (pH 4.5-6) 4.15 9.4 -49.72 3 6 1 117 423.924 5 ↓

    Analogs

    19851720
    19851720
    19851723
    19851723
    27329645
    27329645
    27329650
    27329650
    34687801
    34687801

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4R,4aS)-2-amino-4-(2-chloro-4,5-diethoxy-phenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbon (4R,4aS)-2-amino-4-(2-chloro-4,5…

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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) 4.15 8.99 -9.63 2 6 0 116 422.916 5 ↓
    Lo Low (pH 4.5-6) 4.15 8.83 -50.5 3 6 1 117 423.924 5 ↓

    Analogs

    19851720
    19851720
    19851723
    19851723
    27329645
    27329645
    27329650
    27329650
    34687801
    34687801

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4S,4aR)-2-amino-4-(2-chloro-4,5-diethoxy-phenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbon (4S,4aR)-2-amino-4-(2-chloro-4,5…

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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) 4.15 8.99 -9.63 2 6 0 116 422.916 5 ↓
    Lo Low (pH 4.5-6) 4.15 8.84 -50.36 3 6 1 117 423.924 5 ↓

    Analogs

    19851720
    19851720
    19851723
    19851723
    27329645
    27329645
    27329650
    27329650
    34687801
    34687801

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4R,4aR)-2-amino-4-(2-chloro-4,5-diethoxy-phenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbon (4R,4aR)-2-amino-4-(2-chloro-4,5…

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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) 4.15 9.58 -8.98 2 6 0 116 422.916 5 ↓
    Lo Low (pH 4.5-6) 4.15 9.41 -49.79 3 6 1 117 423.924 5 ↓

    Analogs

    19851602
    19851602
    27329335
    27329335
    35375220
    35375220
    1836631
    1836631
    1836632
    1836632

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4R,4aS)-2-amino-4-(3-bromo-5-methoxy-4-propoxy-phenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tri (4R,4aS)-2-amino-4-(3-bromo-5-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) 5.08 9.79 -10.79 2 6 0 116 467.367 5 ↓
    Lo Low (pH 4.5-6) 5.08 9.62 -54.16 3 6 1 117 468.375 5 ↓

    Analogs

    19851602
    19851602
    27329335
    27329335
    35375220
    35375220
    1836631
    1836631
    1836632
    1836632

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4S,4aS)-2-amino-4-(3-bromo-5-methoxy-4-propoxy-phenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tri (4S,4aS)-2-amino-4-(3-bromo-5-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) 5.08 9.35 -14.54 2 6 0 116 467.367 5 ↓
    Lo Low (pH 4.5-6) 5.08 9.19 -50.61 3 6 1 117 468.375 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4R,4aR)-2-amino-4-(3-bromo-5-methoxy-4-propoxy-phenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tri (4R,4aR)-2-amino-4-(3-bromo-5-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) 5.08 9.35 -14.55 2 6 0 116 467.367 5 ↓
    Lo Low (pH 4.5-6) 5.08 9.19 -50.59 3 6 1 117 468.375 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4S,4aR)-2-amino-4-(3-bromo-5-methoxy-4-propoxy-phenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tri (4S,4aR)-2-amino-4-(3-bromo-5-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) 5.08 9.76 -10.36 2 6 0 116 467.367 5 ↓
    Lo Low (pH 4.5-6) 5.08 9.59 -54.28 3 6 1 117 468.375 5 ↓

    Parameters Provided:

    ring.id = 24008
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 = 24008 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=24008&filter.purchasability=annotated

    Embed Link to Results

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