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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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    ZINC Item Suppliers, Protomers, & Similar Substances

    Analogs

    4587092
    4587092

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-hydroxy-N-[1-(3,4,5-trimethoxyphenyl)ethylideneamino]naphthalene-2-carboxamide 3-hydroxy-N-[1-(3,4,5-trimethoxy…

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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) 4.29 7.48 -20.01 2 7 0 89 394.427 6 ↓
    Hi High (pH 8-9.5) 4.29 8.47 -67.99 1 7 -1 92 393.419 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-hydroxy-N-[1-(4-iodophenyl)ethylideneamino]naphthalene-2-carboxamide 3-hydroxy-N-[1-(4-iodophenyl)eth…

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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) 5.74 9.36 -20.1 2 4 0 62 430.245 3 ↓
    Hi High (pH 8-9.5) 5.74 10.39 -67.26 1 4 -1 65 429.237 3 ↓

    Analogs

    1507816
    1507816

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[1-(2-fluoro-4-methoxy-phenyl)ethylideneamino]-3-hydroxy-naphthalene-2-carboxamide N-[1-(2-fluoro-4-methoxy-phenyl)…

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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) 4.81 7.73 -26.99 2 5 0 71 352.365 4 ↓
    Hi High (pH 8-9.5) 4.81 8.75 -77.28 1 5 -1 74 351.357 4 ↓

    Analogs

    4578539
    4578539

    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) 5.41 0.27 -15.74 2 4 0 62 332.403 4 ↓

    Analogs

    5381739
    5381739
    4992230
    4992230

    Draw Identity 99% 90% 80% 70%

    Popular Name: N'-[1-(4-bromophenyl)ethylidene]-3-hydroxy-2-naphthohydrazide N'-[1-(4-bromophenyl)ethylidene]…

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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) 5.47 -0.99 -15.91 2 4 0 62 383.245 3 ↓

    Analogs

    4946934
    4946934
    4550355
    4550355

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-hydroxy-N'-[1-(4-hydroxyphenyl)ethylidene]-2-naphthohydrazide 3-hydroxy-N'-[1-(4-hydroxyphenyl…

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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) 4.18 -2.19 -17.93 3 5 0 82 320.348 3 ↓

    Analogs

    5384951
    5384951

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-hydroxy-N'-(1-phenylpropylidene)-2-naphthohydrazide 3-hydroxy-N'-(1-phenylpropyliden…

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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) 5.16 -0.06 -15.99 2 4 0 62 318.376 4 ↓

    Analogs

    4178145
    4178145

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-hydroxy-N'-(1-phenylhexylidene)-2-naphthohydrazide 3-hydroxy-N'-(1-phenylhexylidene…

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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) 6.73 0.32 -15.39 2 4 0 62 360.457 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[[4-[N-[(3-hydroxynaphthalene-2-carbonyl)amino]-C-methyl-carbonimidoyl]phenyl]sulfonylamino]propan 3-[[4-[N-[(3-hydroxynaphthalene-…

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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) 3.25 5.11 -59.66 3 9 -1 148 454.484 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[(E)-(naphthalene-2-carbonylhydrazono)methyl]benzoic 4-[(E)-(naphthalene-2-carbonylhy…

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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) 4.19 9.7 -59.69 1 5 -1 82 317.324 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(E)-(3,4-dimethylphenyl)methyleneamino]-3-hydroxy-naphthalene-2-carboxamide N-[(E)-(3,4-dimethylphenyl)methy…

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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) 5.57 8.97 -15.74 2 4 0 62 318.376 3 ↓
    Hi High (pH 8-9.5) 5.57 9.96 -66 1 4 -1 65 317.368 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(E)-(3,4-dichlorophenyl)methyleneamino]naphthalene-2-carboxamide N-[(E)-(3,4-dichlorophenyl)methy…

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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) 5.57 10.16 -12.87 1 3 0 41 343.213 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(E)-(3,4-dimethylphenyl)methyleneamino]naphthalene-2-carboxamide N-[(E)-(3,4-dimethylphenyl)methy…

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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) 5.11 10.4 -14.21 1 3 0 41 302.377 3 ↓

    Analogs

    5704981
    5704981
    5704988
    5704988

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(E)-(3,4-dihydroxyphenyl)methyleneamino]naphthalene-2-carboxamide N-[(E)-(3,4-dihydroxyphenyl)meth…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DYN1-2-E Dynamin-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 5100 0.32 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    DYN1_HUMAN Q05193 Dynamin-1, Human 5100 0.32 Binding ≤ 10μM

    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) 3.31 4.26 -16.92 3 5 0 82 306.321 3 ↓

    Analogs

    33787077
    33787077
    1952390
    1952390

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-hydroxy-N-[(E)-(4-propoxybenzylidene)amino]-2-naphthamide 3-hydroxy-N-[(E)-(4-propoxybenzy…

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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) 5.68 -0.7 -16.23 2 5 0 70 348.402 6 ↓

    Analogs

    4946934
    4946934
    12403597
    12403597

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-hydroxy-N-[1-(4-hydroxyphenyl)ethylideneamino]naphthalene-2-carboxamide 1-hydroxy-N-[1-(4-hydroxyphenyl)…

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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) 3.97 5.53 -17.95 3 5 0 82 320.348 3 ↓
    Hi High (pH 8-9.5) 3.71 8.48 -64.2 2 5 -1 81 319.34 3 ↓
    Hi High (pH 8-9.5) 3.97 6.52 -64.98 2 5 -1 85 319.34 3 ↓

    Analogs

    5357957
    5357957

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(2,5-dimethoxyphenyl)methyleneamino]-3-hydroxy-naphthalene-2-carboxamide N-[(2,5-dimethoxyphenyl)methylen…

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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) 4.79 6.62 -16.29 2 6 0 80 350.374 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxy-phenyl)methyleneamino]-3-hydroxy-naphthalene-2-carboxamide N-[(Z)-(2,3-dibromo-5-ethoxy-4-h…

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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) 6.17 7.3 -15.15 3 6 0 91 508.166 5 ↓

    Parameters Provided:

    ring.id = 51981
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 = 51981 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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    //zinc12.docking.org/results/combination?ring.id=51981&filter.purchasability=annotated

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