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

    Analogs

    2499433
    2499433
    7735882
    7735882

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-ethylphenyl)-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amine (4-ethylphenyl)-(5-methyl-[1,2,4…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q54A96-1-E Dihydroorotate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 610 0.46 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 10.24 -39.3 0 5 -1 57 252.301 3 ↓

    Analogs

    1247140
    1247140

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-methyl-N-(4-tert-butylphenyl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraen-2-amine 4-methyl-N-(4-tert-butylphenyl)-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q54A96-1-E Dihydroorotate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 78 0.47 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) 4.10 1.51 -10.32 1 5 0 55 281.363 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-benzoxyphenyl)-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amine (4-benzoxyphenyl)-(5-methyl-[1,2…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q54A96-1-E Dihydroorotate Dehydrogenase (cluster #1 Of 1), 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) 4.05 12.74 -16.27 1 6 0 64 331.379 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-benzo[1,3]dioxol-5-yl-4-methyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraen-2-amine N-benzo[1,3]dioxol-5-yl-4-methyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q54A96-1-E Dihydroorotate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.41 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) 2.29 -0.5 -12.85 1 7 0 73 269.264 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-methyl-N-[(2R)-tetralin-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine 5-methyl-N-[(2R)-tetralin-2-yl]-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q54A96-1-E Dihydroorotate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 540 0.42 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) 2.57 11.35 -12.19 1 5 0 55 279.347 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-methyl-N-[(2S)-tetralin-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine 5-methyl-N-[(2S)-tetralin-2-yl]-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q54A96-1-E Dihydroorotate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 540 0.42 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) 2.57 11.35 -12.2 1 5 0 55 279.347 2 ↓

    Analogs

    35508347
    35508347

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-ethyl-N-(4-isopropylphenyl)-5-methyl-[1,2,4]triazolo[5,1-b]pyrimidin-7-amine 6-ethyl-N-(4-isopropylphenyl)-5-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q54A96-1-E Dihydroorotate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 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) 4.75 12.49 -12.23 1 5 0 55 295.39 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-ethyl-5-methyl-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[5,1-b]pyrimidin-7-amine 6-ethyl-5-methyl-N-[4-(trifluoro…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q54A96-1-E Dihydroorotate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 3200 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) 4.21 10.37 -14.67 1 6 0 64 337.305 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(3-fluoro-4-methyl-phenyl)BLAHamine N-(3-fluoro-4-methyl-phenyl)BLAH…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q54A96-1-E Dihydroorotate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.39 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) 3.37 11.06 -12.54 1 5 0 55 283.31 2 ↓

    Analogs

    16489830
    16489830

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q54A96-1-E Dihydroorotate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.50 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) 4.42 0.76 -13.42 1 5 0 74 325.151 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(4-bromo-2-methylphenyl)-2-naphthamide N-(4-bromo-2-methylphenyl)-2-nap…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q54A96-1-E Dihydroorotate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.51 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) 5.20 0.35 -9.19 1 2 0 29 340.22 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(P-TOLYLAMINOMETHYLENE)MALONIC ACID DIETHYL ESTER 2-(P-TOLYLAMINOMETHYLENE)MALONIC…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q54A96-1-E Dihydroorotate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 4600 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) 2.83 3.8 -7.32 1 5 0 64 277.32 8 ↓
    Ref Reference (pH 7) 3.17 8.62 -7.67 0 5 0 65 277.32 8 ↓
    Mid Mid (pH 6-8) 3.17 8.33 -7.06 0 5 0 65 277.32 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-methyl-N-(2-naphthyl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,6,8-trien-2-imine 4-methyl-N-(2-naphthyl)-1,5,7,9-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q54A96-1-E Dihydroorotate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 47 0.49 Binding ≤ 10μM
    Z50425-15-O Plasmodium Falciparum (cluster #15 Of 22), Other Other 79 0.47 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) 3.58 11.72 -14.33 1 5 0 55 275.315 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC014813 DNC014813

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q54A96-1-E Dihydroorotate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 330 0.41 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 1700 0.37 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) 3.29 -1.41 -12.99 2 6 0 75 291.314 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-indan-5-yl-4-methyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraen-2-amine N-indan-5-yl-4-methyl-1,5,7,9-te…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q54A96-1-E Dihydroorotate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.47 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) 2.82 0.13 -11.33 1 5 0 55 265.32 2 ↓

    Analogs

    7735882
    7735882
    1247140
    1247140

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-p-cumenyl-amine (5-methyl-[1,2,4]triazolo[1,5-a]…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q54A96-1-E Dihydroorotate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.47 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) 3.91 11.38 -13.36 1 5 0 55 267.336 3 ↓

    Parameters Provided:

    target.name = Q54A96-1-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 'Q54A96-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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