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    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[2-[(6-methyl-4-oxo-1H-pyr…

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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) 2.71 7.92 -54.77 1 5 -1 86 301.347 5 ↓
    Mid Mid (pH 6-8) 3.17 5.95 -117.57 0 5 -2 89 300.339 5 ↓
    Lo Low (pH 4.5-6) 2.71 8.32 -61.41 2 5 0 87 302.355 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-[4-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[4-[(6-methyl-4-oxo-1H-pyr…

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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 8.07 -53.75 1 5 -1 86 301.347 5 ↓
    Mid Mid (pH 6-8) 3.40 6.1 -97.12 0 5 -2 89 300.339 5 ↓
    Lo Low (pH 4.5-6) 2.94 8.46 -75.74 2 5 0 87 302.355 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-[3-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[3-[(6-methyl-4-oxo-1H-pyr…

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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) 2.92 8.06 -54.1 1 5 -1 86 301.347 5 ↓
    Mid Mid (pH 6-8) 3.37 6.1 -100.48 0 5 -2 89 300.339 5 ↓
    Lo Low (pH 4.5-6) 2.92 8.45 -73.52 2 5 0 87 302.355 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-[2-[(4-hydroxypyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[2-[(4-hydroxypyrimidin-2-…

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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) 2.27 7.31 -54.51 1 5 -1 86 287.32 5 ↓
    Mid Mid (pH 6-8) 2.73 5.34 -114.96 0 5 -2 89 286.312 5 ↓
    Lo Low (pH 4.5-6) 2.27 7.74 -65.14 2 5 0 87 288.328 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-[4-[(4-hydroxypyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[4-[(4-hydroxypyrimidin-2-…

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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) 2.50 7.47 -53.93 1 5 -1 86 287.32 5 ↓
    Mid Mid (pH 6-8) 2.96 5.48 -95.15 0 5 -2 89 286.312 5 ↓
    Lo Low (pH 4.5-6) 2.50 7.87 -79.44 2 5 0 87 288.328 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-[3-fluoro-4-[(4-hydroxypyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[3-fluoro-4-[(4-hydroxypyr…

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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) 2.59 7.48 -52.93 1 5 -1 86 305.31 5 ↓
    Mid Mid (pH 6-8) 3.05 5.51 -95.8 0 5 -2 89 304.302 5 ↓
    Lo Low (pH 4.5-6) 2.59 7.9 -76.97 2 5 0 87 306.318 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-[3-[(4-hydroxypyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[3-[(4-hydroxypyrimidin-2-…

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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) 2.48 7.46 -54.22 1 5 -1 86 287.32 5 ↓
    Mid Mid (pH 6-8) 2.94 5.49 -98.46 0 5 -2 89 286.312 5 ↓
    Lo Low (pH 4.5-6) 2.48 7.86 -77.15 2 5 0 87 288.328 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-[5-fluoro-2-[(4-hydroxypyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[5-fluoro-2-[(4-hydroxypyr…

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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) 2.41 7.38 -53.44 1 5 -1 86 305.31 5 ↓
    Mid Mid (pH 6-8) 2.87 5.4 -109.72 0 5 -2 89 304.302 5 ↓
    Lo Low (pH 4.5-6) 2.41 7.81 -67.17 2 5 0 87 306.318 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-[2-fluoro-5-[(4-hydroxypyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[2-fluoro-5-[(4-hydroxypyr…

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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) 2.41 7.5 -56.24 1 5 -1 86 305.31 5 ↓
    Mid Mid (pH 6-8) 2.87 5.52 -100.74 0 5 -2 89 304.302 5 ↓
    Lo Low (pH 4.5-6) 2.41 7.9 -78.84 2 5 0 87 306.318 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[2-[(4-amino-6-oxo-1H-pyri…

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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) 2.10 6.06 -56.11 3 6 -1 112 302.335 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-[4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[4-[(4-amino-6-oxo-1H-pyri…

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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) 2.33 6.21 -55.72 3 6 -1 112 302.335 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-[3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[3-[(4-amino-6-oxo-1H-pyri…

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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) 2.30 6.2 -55.93 3 6 -1 112 302.335 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-amino-2-[2-chloro-4-[(1S)-1-(methylamino)ethyl]phenyl]sulfanyl-1H-pyrimidin-6-one 4-amino-2-[2-chloro-4-[(1S)-1-(m…

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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) 2.46 4.53 -56.52 5 5 1 88 311.818 4 ↓
    Hi High (pH 8-9.5) 2.46 3.36 -10.26 4 5 0 84 310.81 4 ↓
    Mid Mid (pH 6-8) 2.92 2.58 -74.16 4 5 0 91 310.81 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-amino-2-[2-chloro-4-[(1R)-1-(methylamino)ethyl]phenyl]sulfanyl-1H-pyrimidin-6-one 4-amino-2-[2-chloro-4-[(1R)-1-(m…

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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) 2.46 4.54 -56.28 5 5 1 88 311.818 4 ↓
    Hi High (pH 8-9.5) 2.46 3.36 -10.75 4 5 0 84 310.81 4 ↓
    Mid Mid (pH 6-8) 2.92 2.58 -69.38 4 5 0 91 310.81 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-amino-2-[2-chloro-4-[(1S)-1-(ethylamino)ethyl]phenyl]sulfanyl-1H-pyrimidin-6-one 4-amino-2-[2-chloro-4-[(1S)-1-(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) 2.84 5.38 -55.22 5 5 1 88 325.845 5 ↓
    Hi High (pH 8-9.5) 2.84 4.29 -10.53 4 5 0 84 324.837 5 ↓
    Mid Mid (pH 6-8) 3.29 3.43 -72.01 4 5 0 91 324.837 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-amino-2-[2-chloro-4-[(1R)-1-(ethylamino)ethyl]phenyl]sulfanyl-1H-pyrimidin-6-one 4-amino-2-[2-chloro-4-[(1R)-1-(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) 2.84 5.38 -55.02 5 5 1 88 325.845 5 ↓
    Hi High (pH 8-9.5) 2.84 4.27 -10.06 4 5 0 84 324.837 5 ↓
    Mid Mid (pH 6-8) 3.29 3.42 -67.76 4 5 0 91 324.837 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-amino-2-[4-[(1S)-1-aminoethyl]-2-chloro-phenyl]sulfanyl-1H-pyrimidin-6-one 4-amino-2-[4-[(1S)-1-aminoethyl]…

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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) 0.21 2.77 -62.29 6 5 1 99 297.791 3 ↓
    Mid Mid (pH 6-8) 0.66 0.81 -80.3 5 5 0 103 296.783 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-amino-2-[4-[(1R)-1-aminoethyl]-2-chloro-phenyl]sulfanyl-1H-pyrimidin-6-one 4-amino-2-[4-[(1R)-1-aminoethyl]…

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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) 0.21 2.76 -62.06 6 5 1 99 297.791 3 ↓
    Mid Mid (pH 6-8) 0.66 0.8 -74.95 5 5 0 103 296.783 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-amino-2-[2-bromo-4-[(1S)-1-(methylamino)ethyl]phenyl]sulfanyl-1H-pyrimidin-6-one 4-amino-2-[2-bromo-4-[(1S)-1-(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) 2.59 4.62 -56.58 5 5 1 88 356.269 4 ↓
    Hi High (pH 8-9.5) 2.59 3.45 -10.11 4 5 0 84 355.261 4 ↓
    Mid Mid (pH 6-8) 3.05 2.66 -69.14 4 5 0 91 355.261 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-amino-2-[2-bromo-4-[(1R)-1-(methylamino)ethyl]phenyl]sulfanyl-1H-pyrimidin-6-one 4-amino-2-[2-bromo-4-[(1R)-1-(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) 2.59 4.62 -56.3 5 5 1 88 356.269 4 ↓
    Hi High (pH 8-9.5) 2.59 3.45 -10.71 4 5 0 84 355.261 4 ↓
    Mid Mid (pH 6-8) 3.05 2.67 -73.83 4 5 0 91 355.261 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-amino-2-[2-bromo-4-[(1S)-1-(ethylamino)ethyl]phenyl]sulfanyl-1H-pyrimidin-6-one 4-amino-2-[2-bromo-4-[(1S)-1-(et…

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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) 2.97 5.47 -55.29 5 5 1 88 370.296 5 ↓
    Hi High (pH 8-9.5) 2.97 4.37 -10.43 4 5 0 84 369.288 5 ↓
    Mid Mid (pH 6-8) 3.42 3.52 -67.49 4 5 0 91 369.288 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-amino-2-[2-bromo-4-[(1R)-1-(ethylamino)ethyl]phenyl]sulfanyl-1H-pyrimidin-6-one 4-amino-2-[2-bromo-4-[(1R)-1-(et…

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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) 2.97 5.45 -55.08 5 5 1 88 370.296 5 ↓
    Hi High (pH 8-9.5) 2.97 4.36 -9.99 4 5 0 84 369.288 5 ↓
    Mid Mid (pH 6-8) 3.42 3.51 -71.75 4 5 0 91 369.288 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-amino-2-[4-[(1S)-1-aminoethyl]-2-bromo-phenyl]sulfanyl-1H-pyrimidin-6-one 4-amino-2-[4-[(1S)-1-aminoethyl]…

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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) 0.34 2.86 -62.43 6 5 1 99 342.242 3 ↓
    Mid Mid (pH 6-8) 0.80 0.9 -74.75 5 5 0 103 341.234 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-amino-2-[4-[(1R)-1-aminoethyl]-2-bromo-phenyl]sulfanyl-1H-pyrimidin-6-one 4-amino-2-[4-[(1R)-1-aminoethyl]…

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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) 0.34 2.85 -62.12 6 5 1 99 342.242 3 ↓
    Mid Mid (pH 6-8) 0.80 0.89 -79.97 5 5 0 103 341.234 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-3H-pyrimidin-4-one 2-[4-(2-fluorophenyl)piperazin-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) 4.02 -2.87 -12.05 1 6 0 61 380.423 4 ↓

    Analogs

    25463005
    25463005
    25525276
    25525276
    25529167
    25529167
    25534580
    25534580

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl 3-[3-(4-methyl-2-methylsulfanyl-…

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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) 4.54 8.71 -26.73 3 7 0 104 490.507 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-amino-2-(3-amino-4-methyl-phenyl)sulfanyl-1H-pyrimidin-6-one 4-amino-2-(3-amino-4-methyl-phen…

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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) 1.60 2.21 -10.8 5 5 0 98 248.311 2 ↓
    Hi High (pH 8-9.5) 2.05 0.25 -50.24 4 5 -1 101 247.303 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-(4-phenylpiperazin-1-yl)-3H-pyrimidin-4-one 6-[(5-amino-1,3,4-thiadiazol-2-y…

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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) 2.98 -7.64 -13.91 3 8 0 104 401.521 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl methyl

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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 3.2 -18.23 3 7 0 111 281.293 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6- 4-[[3,5-bis(trifluoromethyl)phen…

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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) 7.47 13.8 -16.7 1 6 0 92 517.451 9 ↓

    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) 1.68 4.16 -21.54 2 7 0 101 325.419 6 ↓
    Hi High (pH 8-9.5) 1.87 3.16 -42.44 1 7 -1 107 324.411 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[(6-methyl-3-pyridyl)methyl]-2-(3-phenylpropylsulfanyl)pyrimidin-4-ol 5-[(6-methyl-3-pyridyl)methyl]-2…

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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) 4.01 10.42 -10.91 1 4 0 59 351.475 7 ↓
    Lo Low (pH 4.5-6) 4.01 10.86 -36.49 2 4 1 60 352.483 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-benzylsulfanyl-5-(4-pyridylmethyl)pyrimidin-4-ol 2-benzylsulfanyl-5-(4-pyridylmet…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PAFA-1-E LDL-associated Phospholipase A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 4400 0.34 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PAFA_HUMAN Q13093 LDL-associated Phospholipase A2, Human 4400 0.34 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) 3.18 8.27 -10.9 1 4 0 59 309.394 5 ↓
    Lo Low (pH 4.5-6) 3.18 8.73 -36.52 2 4 1 60 310.402 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[(6-methyl-3-pyridyl)methyl]-2-(5-phenylpentylsulfanyl)pyrimidin-4-ol 5-[(6-methyl-3-pyridyl)methyl]-2…

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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 11.98 -10.97 1 4 0 59 379.529 9 ↓
    Lo Low (pH 4.5-6) 4.79 11.87 -47.71 2 4 1 60 380.537 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-chlorophenyl)-8-[4-hydroxy-5-(pyrazin-2-ylmethyl)pyrimidin-2-yl]sulfanyl-octan-1-one 1-(4-chlorophenyl)-8-[4-hydroxy-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PAFA-1-E LDL-associated Phospholipase A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 640 0.28 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PAFA_HUMAN Q13093 LDL-associated Phospholipase A2, Human 640 0.28 Binding ≤ 1μM
    PAFA_HUMAN Q13093 LDL-associated Phospholipase A2, Human 640 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) 5.80 11.4 -16.06 1 6 0 89 456.999 12 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-benzylsulfanyl-5-(3-pyridylmethyl)pyrimidin-4-ol 2-benzylsulfanyl-5-(3-pyridylmet…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PAFA-1-E LDL-associated Phospholipase A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 1100 0.38 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PAFA_HUMAN Q13093 LDL-associated Phospholipase A2, Human 1100 0.38 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) 3.23 8.25 -12.45 1 4 0 59 309.394 5 ↓
    Lo Low (pH 4.5-6) 3.23 7.78 -43.43 2 4 1 60 310.402 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[(6-methyl-3-pyridyl)methyl]-2-(6-phenylhexylsulfanyl)pyrimidin-4-ol 5-[(6-methyl-3-pyridyl)methyl]-2…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PAFA-1-E LDL-associated Phospholipase A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 1100 0.30 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PAFA_HUMAN Q13093 LDL-associated Phospholipase A2, Human 1100 0.30 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) 5.30 12.76 -10.88 1 4 0 59 393.556 10 ↓
    Lo Low (pH 4.5-6) 5.30 12.65 -48.18 2 4 1 60 394.564 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-butyl-4-[[4-hydroxy-2-(8-phenyloctylsulfanyl)pyrimidin-5-yl]methyl]pyridin-2-one 1-butyl-4-[[4-hydroxy-2-(8-pheny…

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PAFA-1-E LDL-associated Phospholipase A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 780 0.25 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PAFA_HUMAN Q13093 LDL-associated Phospholipase A2, Human 780 0.25 Binding ≤ 1μM
    PAFA_HUMAN Q13093 LDL-associated Phospholipase A2, Human 780 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) 7.27 16.78 -24.18 1 5 0 68 479.69 15 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-(4-fluorophenyl)-2-methyl-6-(4-pyridyl)-1H-pyrimidin-4-one 5-(4-fluorophenyl)-2-methyl-6-(4…

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    Activity (Go SEA)

    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) 2.04 6.47 -11.69 1 4 0 59 281.29 2 ↓
    Hi High (pH 8-9.5) 2.49 4.37 -43.38 0 4 -1 62 280.282 2 ↓
    Lo Low (pH 4.5-6) 2.04 6.93 -42.95 2 4 1 60 282.298 2 ↓

    Analogs

    13982572
    13982572

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(butylamino)-5-(4-fluorophenyl)-3-methyl-6-(4-pyridyl)pyrimidin-4-one 2-(butylamino)-5-(4-fluorophenyl…

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    Activity (Go SEA)

    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) 3.63 11.34 -11.26 1 5 0 60 352.413 6 ↓
    Lo Low (pH 4.5-6) 3.63 11.8 -42.67 2 5 1 61 353.421 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(benzylamino)-5-(4-fluorophenyl)-3-methyl-6-(4-pyridyl)pyrimidin-4-one 2-(benzylamino)-5-(4-fluoropheny…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    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 12.8 -11.11 1 5 0 60 386.43 5 ↓
    Lo Low (pH 4.5-6) 3.59 13.26 -43.43 2 5 1 61 387.438 5 ↓

    Analogs

    13982572
    13982572

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[[(2R)-2-amino-2-methyl-3-phenyl-propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-(4-pyridyl)pyrimidin- 2-[[(2R)-2-amino-2-methyl-3-phen…

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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) 3.84 12.37 -64.11 4 6 1 87 444.534 7 ↓
    Hi High (pH 8-9.5) 3.84 12 -11.28 3 6 0 86 443.526 7 ↓
    Lo Low (pH 4.5-6) 3.84 12.83 -112.83 5 6 2 89 445.542 7 ↓

    Analogs

    13982572
    13982572

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[[(2S)-2-amino-2-methyl-3-phenyl-propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-(4-pyridyl)pyrimidin- 2-[[(2S)-2-amino-2-methyl-3-phen…

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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) 3.84 12.4 -62.75 4 6 1 87 444.534 7 ↓
    Hi High (pH 8-9.5) 3.84 12.17 -12.78 3 6 0 86 443.526 7 ↓
    Lo Low (pH 4.5-6) 3.84 12.86 -111.24 5 6 2 89 445.542 7 ↓

    Analogs

    13982572
    13982572

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[[(2R,3R)-3-amino-2-methyl-3-phenyl-propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-(4-pyridyl)pyrimid 2-[[(2R,3R)-3-amino-2-methyl-3-p…

    Find On: PubMed — Wikipedia — Google

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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 12.21 -65.77 4 6 1 87 444.534 7 ↓
    Hi High (pH 8-9.5) 2.05 11.94 -12.09 3 6 0 86 443.526 7 ↓
    Lo Low (pH 4.5-6) 2.05 12.66 -119.46 5 6 2 89 445.542 7 ↓

    Analogs

    13982572
    13982572

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[[(2S,3S)-3-amino-2-methyl-3-phenyl-propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-(4-pyridyl)pyrimid 2-[[(2S,3S)-3-amino-2-methyl-3-p…

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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 12.2 -63.99 4 6 1 87 444.534 7 ↓
    Hi High (pH 8-9.5) 2.05 11.89 -12.74 3 6 0 86 443.526 7 ↓
    Lo Low (pH 4.5-6) 2.05 12.66 -117.08 5 6 2 89 445.542 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(methylamino)-3-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenyl-propanenitrile (2S)-2-(methylamino)-3-[(6-methy…

    Find On: PubMed — Wikipedia — Google

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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) 2.60 4.78 -11.52 2 5 0 82 300.387 5 ↓
    Lo Low (pH 4.5-6) 2.60 5.72 -55 3 5 1 86 301.395 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-(methylamino)-3-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenyl-propanenitrile (2R)-2-(methylamino)-3-[(6-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) 2.60 4.6 -11.93 2 5 0 82 300.387 5 ↓
    Lo Low (pH 4.5-6) 2.60 5.72 -55.22 3 5 1 86 301.395 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-amino-2-methyl-4-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile (2S)-2-amino-2-methyl-4-[(6-meth…

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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 1.92 -13.82 3 5 0 96 238.316 4 ↓
    Lo Low (pH 4.5-6) 1.27 2.18 -64.44 4 5 1 97 239.324 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-amino-2-methyl-4-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile (2R)-2-amino-2-methyl-4-[(6-meth…

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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 1.91 -12.49 3 5 0 96 238.316 4 ↓
    Lo Low (pH 4.5-6) 1.27 2.14 -64.54 4 5 1 97 239.324 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-methyl-2-(methylamino)-4-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile (2S)-2-methyl-2-(methylamino)-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) 1.65 2.19 -12.52 2 5 0 82 252.343 5 ↓
    Mid Mid (pH 6-8) 2.11 1.5 -78.8 2 5 0 89 252.343 5 ↓
    Mid Mid (pH 6-8) 1.65 3.48 -60.3 3 5 1 86 253.351 5 ↓

    Parameters Provided:

    ring.id = 2080
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 = 2080 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=2080&filter.purchasability=annotated

    Embed Link to Results

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