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  • Cart Contents | ZINC Is Not Commercial - A database of commercially-available compounds
    UCSF

    185 CYP51 spectral HTS hits (Public by lpodust) Estimated affinity below 20 nM (tested against recombinant T. cruzi CYP51) Purchasability Report

    ZINC Item Suppliers, Protomers, & Similar Substances

    Analogs

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    Vendors

    And 8 More

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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) 2.91 0.36 -16.42 1 6 0 81 375.359 4

    Analogs

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    Vendors

    And 7 More

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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) 4.22 9.68 -9.13 2 3 0 41 331.394 4
    Lo Low (pH 4.5-6) 4.22 9.96 -39.66 3 3 1 42 332.402 4

    Analogs

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    Vendors

    And 7 More

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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) 4.22 9.73 -9.18 2 3 0 41 331.394 4
    Lo Low (pH 4.5-6) 4.22 10.01 -39.43 3 3 1 42 332.402 4

    Analogs

    Draw Identity 99% 90% 80% 70%

    Vendors

    And 13 More

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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) 3.70 11.77 -18.54 1 5 0 68 388.467 5

    Analogs

    Draw Identity 99% 90% 80% 70%

    Vendors

    And 13 More

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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) 3.70 11.68 -15.19 1 5 0 68 388.467 5

    Analogs

    Draw Identity 99% 90% 80% 70%

    Vendors

    And 13 More

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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) 3.70 11.77 -18.66 1 5 0 68 388.467 5

    Analogs

    Draw Identity 99% 90% 80% 70%

    Vendors

    And 13 More

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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) 3.70 11.68 -15.24 1 5 0 68 388.467 5

    Analogs

    6255969
    6255969

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    Vendors

    And 11 More

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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) 2.82 10.32 -13.99 1 3 0 28 299.443 8
    Lo Low (pH 4.5-6) 2.82 -1.07 -40.45 2 3 1 29 300.451 8

    Analogs

    Draw Identity 99% 90% 80% 70%

    Vendors

    And 11 More

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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) 3.76 11.01 -12.65 3 8 0 105 470.558 6

    Analogs

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    Vendors

    And 11 More

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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) 3.76 11.01 -13.04 3 8 0 105 470.558 6

    Analogs

    Draw Identity 99% 90% 80% 70%

    Vendors

    And 11 More

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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) 2.93 -1.87 -11.94 2 3 0 36 285.416 7
    Lo Low (pH 4.5-6) 2.93 -1.76 -41.29 3 3 1 38 286.424 7

    Analogs

    Draw Identity 99% 90% 80% 70%

    Vendors

    And 11 More

    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) 2.93 -1.85 -11.82 2 3 0 36 285.416 7
    Lo Low (pH 4.5-6) 2.93 -1.75 -41.21 3 3 1 38 286.424 7

    Analogs

    Draw Identity 99% 90% 80% 70%

    Vendors

    And 14 More

    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) 3.07 6.84 -11.91 1 5 0 64 342.782 6
    Lo Low (pH 4.5-6) 3.07 7.3 -41.56 2 5 1 66 343.79 6

    Analogs

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    Vendors

    And 8 More

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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) 2.65 2.33 -11.28 0 4 0 51 328.371 2
    Lo Low (pH 4.5-6) 2.65 2.44 -47.87 1 4 1 53 329.379 2

    Analogs

    Draw Identity 99% 90% 80% 70%

    Vendors

    And 10 More

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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) -0.04 3.97 -13.22 0 11 0 122 364.373 8
    Lo Low (pH 4.5-6) -0.04 4.42 -45.39 1 11 1 123 365.381 8

    Analogs

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    Vendors

    And 13 More

    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) 0.72 5.07 -53.14 1 6 -1 87 334.355 5
    Lo Low (pH 4.5-6) 0.72 5.51 -66.51 2 6 0 88 335.363 5

    Analogs

    1266781
    1266781
    406837
    406837

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    Vendors

    And 11 More

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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) 0.48 4.81 -17.26 2 7 0 105 314.297 3
    Lo Low (pH 4.5-6) 0.48 5.29 -37.08 3 7 1 106 315.305 3

    Analogs

    1266780
    1266780

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    Vendors

    And 11 More

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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) 0.48 4.79 -17.29 2 7 0 105 314.297 3
    Lo Low (pH 4.5-6) 0.48 5.27 -36.97 3 7 1 106 315.305 3

    Analogs

    4156327
    4156327
    4382690
    4382690
    36222253
    36222253

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    Vendors

    And 12 More

    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) 3.61 -1.12 -7.86 1 4 0 42 345.244 3

    Analogs

    13125286
    13125286
    13125287
    13125287
    13125288
    13125288
    40983123
    40983123
    40983124
    40983124

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    Vendors

    And 12 More

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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) 0.88 6.88 -12.09 1 8 0 95 286.295 4
    Lo Low (pH 4.5-6) 1.06 7.05 -32.47 2 8 1 100 287.303 4

    Analogs

    13125287
    13125287
    13125288
    13125288
    40983123
    40983123
    40983124
    40983124
    40983129
    40983129

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    Vendors

    And 12 More

    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) 0.88 6.85 -12.24 1 8 0 95 286.295 4
    Lo Low (pH 4.5-6) 1.06 7.01 -32.48 2 8 1 100 287.303 4

    Analogs

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    Vendors

    And 8 More

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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) 3.00 9.64 -11.37 1 4 0 33 314.458 6
    Lo Low (pH 4.5-6) 3.00 10.1 -48.06 2 4 1 34 315.466 6

    Analogs

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    Vendors

    And 8 More

    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) 3.00 9.66 -11.28 1 4 0 33 314.458 6
    Lo Low (pH 4.5-6) 3.00 10.12 -49.34 2 4 1 34 315.466 6

    Analogs

    Draw Identity 99% 90% 80% 70%

    Vendors

    And 13 More

    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) 2.59 8.81 -11.76 1 3 0 28 285.416 6

    Analogs

    Draw Identity 99% 90% 80% 70%

    Vendors

    And 17 More

    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) 1.60 8.58 -46.82 3 5 1 79 290.73 5
    Mid Mid (pH 6-8) 1.73 8 -40.21 3 5 1 77 290.73 6
    Mid Mid (pH 6-8) 1.60 8.12 -13.73 2 5 0 78 289.722 5

    Analogs

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    Vendors

    And 6 More

    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) 3.53 11.91 -18.02 1 5 0 60 350.466 3

    Analogs

    Draw Identity 99% 90% 80% 70%

    Vendors

    And 8 More

    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) 3.25 -5.11 -12.63 4 7 0 123 422.901 4

    Analogs

    Draw Identity 99% 90% 80% 70%

    Vendors

    And 8 More

    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) 3.25 -5.12 -12.61 4 7 0 124 422.901 4
    Lo Low (pH 4.5-6) 3.25 -5.01 -41.29 5 7 1 125 423.909 4
    Lo Low (pH 4.5-6) 3.25 -4.38 -37.94 5 7 1 125 423.909 4

    Analogs

    17282141
    17282141

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    Vendors

    And 9 More

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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 7.31 -6.72 1 5 0 63 244.298 5

    Analogs

    34625848
    34625848

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    And 24 More

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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) 1.83 5.18 -13.91 1 5 0 60 284.315 5
    Lo Low (pH 4.5-6) 1.83 5.64 -42.06 2 5 1 62 285.323 5

    Analogs

    15938256
    15938256

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    And 8 More

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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 7.29 -6.6 1 5 0 63 244.298 5

    Analogs

    2358774
    2358774
    2358777
    2358777

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    And 3 More

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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) 3.62 1.44 -7.23 0 5 0 57 348.189 5

    Analogs

    2358774
    2358774
    2358777
    2358777

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    And 3 More

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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) 3.62 1.19 -14.13 0 5 0 57 348.189 5

    Analogs

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    Vendors

    And 10 More

    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) 4.65 9.86 -15.87 1 5 0 60 395.182 6
    Lo Low (pH 4.5-6) 4.65 10.41 -45.95 2 5 1 62 396.19 6

    Analogs

    3671578
    3671578

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    And 7 More

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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) 3.33 -8.56 -15.72 2 10 0 128 470.536 8

    Analogs

    Draw Identity 99% 90% 80% 70%

    Vendors

    And 18 More

    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) 4.17 0.18 -5.18 0 1 0 12 284.211 4
    Lo Low (pH 4.5-6) 4.17 0.29 -35.45 1 1 1 14 285.219 4

    Analogs

    Draw Identity 99% 90% 80% 70%

    Vendors

    And 7 More

    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) 2.79 8.21 -8.12 0 4 0 36 381.479 3
    Lo Low (pH 4.5-6) 2.79 10.16 -55.64 1 4 1 38 382.487 3
    Lo Low (pH 4.5-6) 2.79 8.66 -44.33 1 4 1 38 382.487 3

    Analogs

    5486494
    5486494

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    And 7 More

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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) 3.10 0.53 -8.36 0 3 0 31 225.247 2
    Lo Low (pH 4.5-6) 3.10 0.64 -38.71 1 3 1 32 226.255 2

    Analogs

    19855502
    19855502
    19855504
    19855504
    19855516
    19855516
    19855518
    19855518

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    And 10 More

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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) 4.24 11.22 -16.38 1 5 0 68 380.488 4
    Lo Low (pH 4.5-6) 4.24 11.17 -41.08 2 5 1 70 381.496 4

    Analogs

    19855502
    19855502
    19855504
    19855504
    19855516
    19855516
    19855518
    19855518

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    Vendors

    And 10 More

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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) 4.24 11.22 -16.43 1 5 0 68 380.488 4
    Lo Low (pH 4.5-6) 4.24 11.19 -41.32 2 5 1 70 381.496 4

    Analogs

    299458
    299458
    5856828
    5856828
    5862403
    5862403

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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) 3.64 0.19 -8.66 1 3 0 41 294.398 5
    Lo Low (pH 4.5-6) 3.64 0.3 -40.45 2 3 1 43 295.406 5

    Analogs

    34964259
    34964259

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    Vendors

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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) 2.11 -1.58 -12.81 0 4 0 51 284.34 3

    Analogs

    19893025
    19893025
    31559640
    31559640
    36775826
    36775826
    36775827
    36775827
    36775829
    36775829

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    Vendors

    And 4 More

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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) 3.59 9.81 -4.91 1 2 0 25 288.394 6
    Lo Low (pH 4.5-6) 3.59 10.24 -35.61 2 2 1 26 289.402 6

    Analogs

    31559640
    31559640
    36775826
    36775826
    36775827
    36775827
    36775829
    36775829
    36775841
    36775841

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    Vendors

    And 4 More

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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) 3.59 9.89 -4.52 1 2 0 25 288.394 6
    Lo Low (pH 4.5-6) 3.59 10.32 -35.22 2 2 1 26 289.402 6

    Analogs

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    Vendors

    And 5 More

    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) 2.00 5.81 -36.87 3 7 1 83 441.577 7
    Mid Mid (pH 6-8) 2.00 7.48 -44.75 3 7 1 83 441.577 7
    Mid Mid (pH 6-8) 2.00 5.12 -12.81 2 7 0 82 440.569 7

    Analogs

    Draw Identity 99% 90% 80% 70%

    Vendors

    And 5 More

    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) 2.00 5.77 -36.42 3 7 1 83 441.577 7
    Mid Mid (pH 6-8) 2.00 7.3 -44.24 3 7 1 83 441.577 7
    Mid Mid (pH 6-8) 2.00 4.96 -12.49 2 7 0 82 440.569 7

    Analogs

    203295
    203295

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    Vendors

    And 8 More

    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) 2.79 1.42 -11.66 1 4 0 51 296.694 4
    Lo Low (pH 4.5-6) 2.79 1.53 -35.88 2 4 1 52 297.702 4

    Analogs

    203291
    203291

    Draw Identity 99% 90% 80% 70%

    Vendors

    And 8 More

    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) 2.79 1.23 -13.37 1 4 0 51 296.694 4
    Lo Low (pH 4.5-6) 2.79 1.34 -37.49 2 4 1 52 297.702 4

    Analogs

    26507152
    26507152

    Draw Identity 99% 90% 80% 70%

    Vendors

    And 41 More

    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) 3.57 -0.92 -3.67 0 1 0 12 286.954 0
    Lo Low (pH 4.5-6) 3.57 -0.82 -30.52 1 1 1 14 287.962 0

    Analogs

    Draw Identity 99% 90% 80% 70%

    Vendors

    And 1 More

    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) 4.14 13.07 -7.09 0 4 0 48 362.191 4
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