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

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    Popular Name:

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q9N6S8-2-E Falcipain 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 2200 0.26 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) 5.24 6.43 -25.68 4 8 0 123 402.41 6 ↓
    Hi High (pH 8-9.5) 5.24 7.43 -69.88 3 8 -1 126 401.402 6 ↓

    Analogs

    4015945
    4015945
    13458783
    13458783
    33246262
    33246262

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    Popular Name: 2-[(N'E)-N'-[[4-[(E)-[(2-carboxyphenyl)hydrazono]methyl]phenyl]methylene]hydrazino]benzoic 2-[(N'E)-N'-[[4-[(E)-[(2-carboxy…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q9N6S8-2-E Falcipain 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.28 Binding ≤ 10μM
    Q9NBA7-2-E Cysteine Protease Falcipain-3 (cluster #2 Of 2), Eukaryotic Eukaryotes 4900 0.25 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) 7.68 12.4 -101.83 2 8 -2 129 400.394 8 ↓

    Analogs

    4401071
    4401071

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    Popular Name: 1-(4-biphenylyl)ethanone thiosemicarbazone 1-(4-biphenylyl)ethanone thiosem…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-2-E Cruzipain (cluster #2 Of 4), Eukaryotic Eukaryotes 5000 0.39 Binding ≤ 10μM
    Q95PM0-2-E Rhodesain (cluster #2 Of 3), Eukaryotic Eukaryotes 90 0.52 Binding ≤ 10μM
    Q9N6S8-2-E Falcipain 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.37 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) 3.59 8.41 -12.09 3 3 0 50 269.373 4 ↓

    Analogs

    1170645
    1170645

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    Popular Name: 2-cyano-N-[[4-[2-(4-fluoroanilino)-2-oxo-ethoxy]phenyl]methyleneamino]acetamide 2-cyano-N-[[4-[2-(4-fluoroanilin…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q9N6S8-2-E Falcipain 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 5700 0.28 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) 1.87 7.2 -34.27 2 7 0 104 354.341 7 ↓

    Analogs

    33758212
    33758212
    33758213
    33758213
    33758214
    33758214

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    Popular Name: N,N'-bis[(2-hydroxyphenyl)methyleneamino]pyridine-2,6-dicarboxamide N,N'-bis[(2-hydroxyphenyl)methyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q9N6S8-2-E Falcipain 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.24 Binding ≤ 10μM
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 6200 0.24 Functional ≤ 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) 3.04 2.72 -20.5 4 9 0 136 403.398 6 ↓
    Hi High (pH 8-9.5) 3.04 3.5 -63.23 3 9 -1 139 402.39 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N'-[(E)-(5-chloro-2-hydroxy-benzylidene)amino]-N-(m-tolyl)succinamide N'-[(E)-(5-chloro-2-hydroxy-benz…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q9N6S8-2-E Falcipain 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 7500 0.29 Binding ≤ 10μM
    Q9NBA7-2-E Cysteine Protease Falcipain-3 (cluster #2 Of 2), Eukaryotic Eukaryotes 5400 0.29 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) 3.75 5.4 -13.97 3 6 0 91 359.813 6 ↓
    Hi High (pH 8-9.5) 3.75 6.17 -52.67 2 6 -1 94 358.805 6 ↓

    Analogs

    8084734
    8084734

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    Popular Name: N'-[(1E)-1-(2,4-dioxochroman-3-ylidene)ethyl]-4-methyl-benzenesulfonohydrazide N'-[(1E)-1-(2,4-dioxochroman-3-y…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q9N6S8-2-E Falcipain 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 3900 0.29 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) 3.05 5.4 -48.62 1 7 -1 112 371.394 4 ↓
    Ref Reference (pH 7) 3.05 5.49 -50.49 1 7 -1 112 371.394 4 ↓
    Ref Reference (pH 7) 3.05 5.55 -51.06 1 7 -1 112 371.394 4 ↓

    Analogs

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    Popular Name: 3-[(E)-[5-[(2,3-dihydroxyphenyl)methyleneamino]-1-naphthyl]iminomethyl]benzene-1,2-diol 3-[(E)-[5-[(2,3-dihydroxyphenyl)…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q9N6S8-2-E Falcipain 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 4600 0.25 Binding ≤ 10μM
    Q9NBA7-2-E Cysteine Protease Falcipain-3 (cluster #2 Of 2), Eukaryotic Eukaryotes 5800 0.24 Binding ≤ 10μM
    Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 6900 0.24 Functional ≤ 10μM
    Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 8800 0.24 Functional ≤ 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) 4.59 4.68 -16.46 4 6 0 106 398.418 4 ↓
    Hi High (pH 8-9.5) 4.59 5.37 -97.83 2 6 -2 111 396.402 4 ↓
    Hi High (pH 8-9.5) 4.59 4.42 -52.78 3 6 -1 108 397.41 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[(E)-[3-chloro-4-[(E)-(2,4-dihydroxybenzylidene)amino]phenyl]iminomethyl]resorcinol 4-[(E)-[3-chloro-4-[(E)-(2,4-dih…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q9N6S8-2-E Falcipain 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 2100 0.29 Binding ≤ 10μM
    Q9NBA7-2-E Cysteine Protease Falcipain-3 (cluster #2 Of 2), Eukaryotic Eukaryotes 7500 0.27 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) 4.48 -5.75 -14.84 4 6 0 105 382.803 4 ↓

    Parameters Provided:

    target.name = Q9N6S8-2-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

    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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Q9N6S8-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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    //zinc12.docking.org/results/combination?target.name=Q9N6S8-2-E&target.type=B10&filter.purchasability=purchasable

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