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

    Analogs

    37868648
    37868648

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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) 1.15 -2.82 -9.7 2 5 0 71 267.288 3

    Analogs

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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) 1.47 7.21 -8.1 1 5 0 56 239.282 3

    Analogs

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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) 0.66 4.11 -8.26 2 6 0 80 215.216 3
    Mid Mid (pH 6-8) 0.39 3.4 -32.12 0 6 -1 77 214.208 3
    Lo Low (pH 4.5-6) 0.39 4.7 -53.89 2 6 1 76 216.224 3

    Analogs

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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) 7.46 10.67 -11.92 2 4 0 67 430.544 4

    Analogs

    6096442
    6096442
    12670933
    12670933
    34570732
    34570732
    36386172
    36386172
    40834470
    40834470

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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) 0.00 -1.75 -6.19 3 5 0 79 240.255 3

    Analogs

    34570732
    34570732
    6096442
    6096442
    3953805
    3953805

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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) 0.00 -1.23 -8.78 3 5 0 79 240.255 3

    Analogs

    4403653
    4403653
    6096442
    6096442
    12670933
    12670933
    34570732
    34570732
    36386172
    36386172

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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) 0.00 -1.65 -11.39 3 5 0 79 240.255 3

    Analogs

    4403650
    4403650
    4403651
    4403651
    4403652
    4403652
    4403653
    4403653
    6096442
    6096442

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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) 0.00 -2.17 -8.1 3 5 0 79 240.255 3

    Analogs

    6091722
    6091722
    39119145
    39119145

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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) 3.88 -1.48 -7.84 4 4 0 81 246.262 1

    Analogs

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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) 1.66 4.51 -18.37 1 8 0 107 328.328 4

    Analogs

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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) 2.40 3.56 -17.94 2 5 0 79 304.371 3
    Mid Mid (pH 6-8) 3.04 2.94 -61.97 1 5 -1 85 303.363 2

    Analogs

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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) 2.76 2.76 -16.51 2 5 0 82 304.371 3

    Analogs

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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) 0.07 6.73 -12.92 8 10 0 181 296.298 2

    Analogs

    4902078
    4902078

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    P89582-1-V Human Immunodeficiency Virus Type 2 Integrase (cluster #1 Of 1), Viral Viruses 2300 0.42 Binding ≤ 10μM
    Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 900 0.45 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 900 0.45 Binding ≤ 1μM
    Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 1100 0.44 Binding ≤ 10μM
    P89582_9HIV2 P89582 Human Immunodeficiency Virus Type 2 Integrase, 9hiv2 1500 0.43 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) 1.58 0.83 -16.73 3 5 0 91 258.229 0

    Analogs

    34955521
    34955521
    34955539
    34955539
    34955541
    34955541
    34955561
    34955561
    34955580
    34955580

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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) 3.77 6.47 -9.75 1 4 0 49 334.485 2

    Analogs

    34955521
    34955521
    34955539
    34955539
    34955541
    34955541
    34955561
    34955561
    34955580
    34955580

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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) 3.77 6.7 -8.91 1 4 0 49 334.485 2

    Analogs

    Draw Identity 99% 90% 80% 70%

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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) 0.95 3.16 -20.44 3 3 0 55 180.232 2

    Analogs

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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) 3.20 11.35 -28.44 4 6 0 82 448.573 8

    Analogs

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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) 2.24 5.44 -14.11 2 4 0 54 213.24 2

    Analogs

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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) 5.37 2.68 -13.39 0 4 0 52 330.424 6

    Analogs

    6095885
    6095885

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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) 4.80 11.3 -9.98 0 2 0 34 286.33 4

    Analogs

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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) 3.37 7.86 -13.27 2 6 0 83 318.336 4
    Hi High (pH 8-9.5) 5.74 3.55 -46.34 1 6 -1 93 317.328 4
    Hi High (pH 8-9.5) 5.74 2.21 -40.54 1 6 -1 93 317.328 4

    Analogs

    Draw Identity 99% 90% 80% 70%

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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) 5.51 11 -7.16 0 2 0 26 254.329 4

    Analogs

    Draw Identity 99% 90% 80% 70%

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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) 4.96 11.87 -10.03 0 3 0 30 289.334 4

    Analogs

    26479891
    26479891
    36721435
    36721435

    Draw Identity 99% 90% 80% 70%


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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) 3.29 5.39 -8.12 1 2 0 29 232.11 3

    Analogs

    Draw Identity 99% 90% 80% 70%

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50417-3-O Leishmania Infantum (cluster #3 Of 4), Other Other 4500 0.34 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z50417 Z50417 Leishmania Infantum 4500 0.34 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) 1.55 4.92 -16.6 2 5 0 71 293.326 2
    Lo Low (pH 4.5-6) 1.55 5.3 -35.55 3 5 1 72 294.334 2

    Analogs

    8701495
    8701495

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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) 2.62 5.89 -10.44 1 2 0 29 217.293 2
    Hi High (pH 8-9.5) 2.62 6.42 -51.82 1 2 -1 29 216.285 2

    Analogs

    Draw Identity 99% 90% 80% 70%

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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 4.32 -7.52 3 3 0 63 298.18 2
    Hi High (pH 8-9.5) 3.64 5.32 -48.4 2 3 -1 66 297.172 2

    Analogs

    Draw Identity 99% 90% 80% 70%

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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) 3.48 4.6 -9.24 3 4 0 72 304.415 4
    Hi High (pH 8-9.5) 3.48 4.65 -49.77 2 4 -1 74 303.407 4

    Analogs

    Draw Identity 99% 90% 80% 70%

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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) 2.13 6.42 -8.83 1 3 0 38 171.203 2
    Mid Mid (pH 6-8) 2.13 6.41 -29.17 2 3 1 39 172.211 2
    Lo Low (pH 4.5-6) 2.13 5.72 -85.12 3 3 2 40 173.219 2

    Analogs

    Draw Identity 99% 90% 80% 70%

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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) -2.03 -7.26 -11.03 5 7 0 113 158.117 1
    Hi High (pH 8-9.5) -2.78 -12.09 -35.58 6 7 1 122 159.125 1
    Hi High (pH 8-9.5) -2.78 -13.67 -13.57 5 7 0 120 158.117 1

    Analogs

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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) -2.03 -7.26 -11.05 5 7 0 113 158.117 1
    Hi High (pH 8-9.5) -2.78 -13.65 -13.6 5 7 0 120 158.117 1
    Hi High (pH 8-9.5) -2.78 -12.06 -35.62 6 7 1 122 159.125 1

    Analogs

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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) 1.23 8.13 -11.34 0 6 0 83 268.265 6

    Analogs

    Draw Identity 99% 90% 80% 70%

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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) 3.83 7.92 -7 1 5 0 56 294.145 2

    Analogs

    2579086
    2579086
    39119066
    39119066

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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 3.05 -5.29 3 2 0 46 185.226 1

    Analogs

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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) 3.99 8.93 -10.11 1 2 0 29 247.297 2

    Analogs

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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) 0.59 1.63 -47.09 3 6 -1 103 202.197 2
    Mid Mid (pH 6-8) 0.96 3.15 -14.16 4 6 0 97 203.205 2

    Analogs

    Draw Identity 99% 90% 80% 70%

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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) 1.32 3.83 -7.18 0 7 0 71 252.274 3

    Analogs

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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) 3.06 7.73 -9.86 1 5 0 65 267.325 6

    Analogs

    399963
    399963

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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) 7.03 13.57 -10.89 0 3 0 24 364.448 4

    Analogs

    4894301
    4894301
    4894546
    4894546
    4902078
    4902078

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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) 2.66 0.97 -16.1 4 6 0 111 336.299 1
    Hi High (pH 8-9.5) 2.66 0.92 -42.8 3 6 -1 114 335.291 1

    Analogs

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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) 1.56 4.84 -10.03 0 5 0 48 237.255 3

    Analogs

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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) 1.56 4.84 -10.12 0 5 0 48 237.255 3

    Analogs

    Draw Identity 99% 90% 80% 70%

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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 5.4 -9.96 0 4 0 41 226.283 3
    Ref Reference (pH 7) 3.33 6.38 -11.46 0 4 0 41 226.283 3

    Analogs

    3877523
    3877523

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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) 1.80 6.55 -7.21 0 2 0 26 182.226 2
    Lo Low (pH 4.5-6) 1.80 6.69 -25.89 1 2 1 27 183.234 2
    Lo Low (pH 4.5-6) 1.80 6.86 -85.54 2 2 2 28 184.242 2

    Analogs

    44880404
    44880404
    44880407
    44880407
    44880709
    44880709
    44880711
    44880711

    Draw Identity 99% 90% 80% 70%


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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) 3.95 7.85 -8.55 1 2 0 29 227.307 3

    Analogs

    44122778
    44122778
    57154
    57154

    Draw Identity 99% 90% 80% 70%

    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) 2.60 2.68 -9.17 1 4 0 65 240.262 4

    Analogs

    4416613
    4416613

    Draw Identity 99% 90% 80% 70%

    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) 1.95 2.64 -9.77 0 5 0 61 278.304 5

    Analogs

    1706083
    1706083

    Draw Identity 99% 90% 80% 70%

    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) 1.95 6.83 -9.7 0 5 0 62 278.304 5

    Analogs

    39241206
    39241206

    Draw Identity 99% 90% 80% 70%

    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) 4.81 11.78 -7.25 0 1 0 5 243.309 1

    Parameters Provided:

    page.format = targets
    page.num = 1
    catalog.name = ncidiv
    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  WHERE c.free = 1 AND c.short_name LIKE 'ncidiv' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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