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

    Analogs

    1167279
    1167279

    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) 1.84 1.57 -10.66 3 5 0 81 278.333 4

    Analogs

    20264236
    20264236
    21816804
    21816804
    37053610
    37053610

    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) 1.73 -4.26 -10.82 2 4 0 63 276.361 4

    Analogs

    2182083
    2182083
    34446397
    34446397

    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) 1.99 -6.63 -8.97 3 4 0 72 254.355 3

    Analogs

    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) 2.40 4.46 -10.55 2 4 0 63 276.361 4

    Analogs

    1164709
    1164709
    6270309
    6270309
    37055702
    37055702

    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 -4.92 -10.24 3 4 0 72 276.361 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) 1.78 2.28 -9.81 3 4 0 72 248.307 3

    Analogs

    32147039
    32147039
    32199056
    32199056
    36779737
    36779737
    36779762
    36779762
    37055549
    37055549

    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) 1.89 3.17 -10.53 3 4 0 72 276.361 5

    Analogs

    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) 1.62 4.17 -8.19 2 3 0 52 197.259 2

    Analogs

    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) 2.00 5.1 -8.05 2 3 0 52 211.286 3

    Analogs

    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) 2.06 -0.59 -6.3 2 2 0 50 178.26 0

    Analogs

    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) 2.14 -0.92 -7.56 2 3 0 52 211.286 2

    Analogs

    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) 2.52 5.64 -7.76 2 3 0 52 225.313 3

    Analogs

    37054920
    37054920

    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) 1.74 -5.14 -9.68 2 4 0 63 254.355 2

    Analogs

    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) 2.02 4.28 -11.09 2 4 0 63 274.345 2

    Analogs

    34974909
    34974909
    37094355
    37094355
    41681763
    41681763

    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) 1.24 2.36 -8.94 2 4 0 63 240.328 2

    Analogs

    34974909
    34974909
    37052823
    37052823
    37094355
    37094355
    37097892
    37097892

    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) 0.73 1.51 -9.86 2 4 0 63 226.301 2

    Analogs

    36720936
    36720936
    36882935
    36882935
    37054224
    37054224

    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) 1.48 -5.21 -8.75 2 4 0 63 254.355 2

    Analogs

    34456636
    34456636
    37054358
    37054358
    42460385
    42460385

    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) 0.17 -0.09 -10.04 2 5 0 73 242.3 2

    Analogs

    37079190
    37079190
    37094355
    37094355

    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) 1.08 2.08 -9.35 2 4 0 63 228.317 4

    Analogs

    5091174
    5091174
    5729377
    5729377
    37052608
    37052608
    37053076
    37053076
    37053079
    37053079

    Draw Identity 99% 90% 80% 70%

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.58 Binding ≤ 10μM
    EDNRA-3-E Endothelin Receptor ET-A (cluster #3 Of 3), Eukaryotic Eukaryotes 4000 0.44 Binding ≤ 10μM
    Q72874-3-V Human Immunodeficiency Virus Type 1 Protease (cluster #3 Of 3), Viral Viruses 577 0.51 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    DYR_HUMAN P00374 Dihydrofolate Reductase, Human 100 0.58 Binding ≤ 1μM
    Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 10.1 0.66 Binding ≤ 1μM
    DYR_HUMAN P00374 Dihydrofolate Reductase, Human 100 0.58 Binding ≤ 10μM
    EDNRA_RAT P26684 Endothelin Receptor ET-A, Rat 4000 0.44 Binding ≤ 10μM
    Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 10.1 0.66 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) 0.61 1.11 -55.19 2 6 -1 100 252.275 3
    Lo Low (pH 4.5-6) 0.61 1.11 -14.38 3 6 0 98 253.283 3

    Analogs

    Draw Identity 99% 90% 80% 70%

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    A4-2-E Beta Amyloid A4 Protein (cluster #2 Of 5), Eukaryotic Eukaryotes 10 0.66 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    A4_HUMAN P05067 Beta Amyloid A4 Protein, Human 9.5 0.66 Binding ≤ 1μM
    A4_HUMAN P05067 Beta Amyloid A4 Protein, Human 9.5 0.66 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) 3.79 6.3 -8.5 2 2 0 39 240.331 1

    Analogs

    1157824
    1157824

    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 -4.43 -9.56 3 4 0 72 276.361 3

    Analogs

    3192985
    3192985
    34955517
    34955517

    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 3.62 -9.8 3 4 0 72 276.361 3
    Hi High (pH 8-9.5) 2.60 3.65 -51.28 2 4 -1 74 275.353 3

    Analogs

    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) 2.21 2.5 -10.48 3 5 0 81 292.36 5

    Analogs

    34974913
    34974913
    37054407
    37054407

    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) 1.27 0.45 -9.11 3 4 0 72 228.317 3

    Analogs

    34335440
    34335440

    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) 0.33 0.35 -9.69 2 4 0 63 200.263 2

    Analogs

    35741529
    35741529
    36220518
    36220518
    41681794
    41681794
    41681795
    41681795
    41681805
    41681805

    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) 0.22 -0.14 -9.43 2 5 0 67 255.343 2

    Analogs

    5846576
    5846576
    34477975
    34477975
    34546975
    34546975
    36882791
    36882791
    37083776
    37083776

    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) 2.47 -2.36 -6.56 3 3 0 55 218.3 2

    Analogs

    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) 2.02 3.77 -10.84 2 4 0 63 262.334 3

    Analogs

    34955648
    34955648
    34974927
    34974927

    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) 1.62 -3.57 -9.24 2 4 0 63 252.339 6

    Analogs

    36786232
    36786232
    36786233
    36786233
    36786246
    36786246
    36786247
    36786247
    36788181
    36788181

    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) 2.23 3.65 -8.99 2 4 0 63 268.382 3

    Analogs

    34974913
    34974913
    37054471
    37054471

    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) 0.76 0.03 -9.51 3 4 0 72 214.29 3

    Analogs

    3882741
    3882741

    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) -1.12 -1.26 -7.07 2 5 0 67 172.184 3

    Analogs

    3882741
    3882741

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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) -1.12 -1.1 -8.57 2 5 0 67 172.184 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) -0.75 -0.33 -6.86 2 5 0 67 186.211 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) -0.75 -0.18 -8.38 2 5 0 67 186.211 4

    Analogs

    556241
    556241
    556242
    556242

    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) 0.47 2.71 -7.8 2 5 0 67 248.282 5

    Analogs

    556241
    556241
    556242
    556242

    Draw Identity 99% 90% 80% 70%


    Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

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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) 0.47 2.87 -9.31 2 5 0 67 248.282 5

    Analogs

    32112426
    32112426
    32122427
    32122427

    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) 1.48 2.38 -10.15 3 4 0 72 262.334 4

    Analogs

    34955648
    34955648
    34974927
    34974927
    36789577
    36789577
    36789582
    36789582
    37053071
    37053071

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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) 2.08 -4.33 -9.08 2 4 0 63 256.371 6

    Analogs

    42188157
    42188157
    52212883
    52212883

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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) 2.85 -1.9 -6.96 2 3 0 41 232.327 3

    Analogs

    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) -0.24 0.47 -6.66 2 5 0 67 200.238 5

    Analogs

    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) -0.24 0.63 -8.18 2 5 0 67 200.238 5

    Analogs

    36882855
    36882855

    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) 2.37 -1.94 -8.17 3 3 0 55 240.306 4

    Analogs

    34974907
    34974907

    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) 0.73 -0.06 -9.39 3 4 0 72 212.274 4

    Analogs

    41653144
    41653144
    41653150
    41653150

    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) 1.96 4.82 -6.38 3 3 0 55 226.279 3

    Analogs

    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) 2.74 -1.53 -8.54 2 3 0 41 254.333 5

    Analogs

    33748226
    33748226
    34440644
    34440644
    39234828
    39234828

    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) 2.34 -1.67 -6.71 2 3 0 41 240.306 4

    Analogs

    556147
    556147
    556148
    556148

    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) -0.38 0.39 -6.87 2 5 0 67 200.238 4

    Analogs

    556147
    556147
    556148
    556148

    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) -0.38 0.53 -8.38 2 5 0 67 200.238 4

    Parameters Provided:

    page.format = targets
    page.num = 1
    catalog.name = aronisbb
    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 'aronisbb' 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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    Embed Link to Results

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