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    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(1S)-1-(propylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide 3-[(1S)-1-(propylamino)ethyl]-N-…

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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) 2.39 4.09 -71.39 2 6 0 91 326.447 7 ↓
    Lo Low (pH 4.5-6) 2.39 4.04 -47.76 3 6 1 89 327.455 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(1R)-1-(propylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide 3-[(1R)-1-(propylamino)ethyl]-N-…

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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) 2.39 4.1 -71.37 2 6 0 91 326.447 7 ↓
    Lo Low (pH 4.5-6) 2.39 4.04 -47.56 3 6 1 89 327.455 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(1S)-1-(ethylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide 3-[(1S)-1-(ethylamino)ethyl]-N-(…

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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) 1.89 3.33 -70.87 2 6 0 91 312.42 6 ↓
    Lo Low (pH 4.5-6) 1.89 3.28 -46.95 3 6 1 89 313.428 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(1R)-1-(ethylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide 3-[(1R)-1-(ethylamino)ethyl]-N-(…

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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) 1.89 3.33 -70.82 2 6 0 91 312.42 6 ↓
    Lo Low (pH 4.5-6) 1.89 3.28 -46.72 3 6 1 89 313.428 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(1S)-1-(methylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide 3-[(1S)-1-(methylamino)ethyl]-N-…

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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) 1.51 2.48 -73.08 2 6 0 91 298.393 5 ↓
    Lo Low (pH 4.5-6) 1.51 2.45 -48.68 3 6 1 89 299.401 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(1R)-1-(methylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide 3-[(1R)-1-(methylamino)ethyl]-N-…

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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) 1.51 2.49 -73.08 2 6 0 91 298.393 5 ↓
    Lo Low (pH 4.5-6) 1.51 2.44 -48.4 3 6 1 89 299.401 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[(1S)-1-(propylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide 4-[(1S)-1-(propylamino)ethyl]-N-…

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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) 2.42 4.11 -74.27 2 6 0 91 326.447 7 ↓
    Lo Low (pH 4.5-6) 2.42 4.05 -52.12 3 6 1 89 327.455 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[(1R)-1-(propylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide 4-[(1R)-1-(propylamino)ethyl]-N-…

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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) 2.42 4.12 -74.37 2 6 0 91 326.447 7 ↓
    Lo Low (pH 4.5-6) 2.42 4.06 -51.66 3 6 1 89 327.455 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[(1S)-1-(ethylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide 4-[(1S)-1-(ethylamino)ethyl]-N-(…

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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) 1.91 3.36 -73.78 2 6 0 91 312.42 6 ↓
    Lo Low (pH 4.5-6) 1.91 3.29 -51.24 3 6 1 89 313.428 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[(1R)-1-(ethylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide 4-[(1R)-1-(ethylamino)ethyl]-N-(…

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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) 1.91 3.36 -73.86 2 6 0 91 312.42 6 ↓
    Lo Low (pH 4.5-6) 1.91 3.29 -50.82 3 6 1 89 313.428 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[(1S)-1-(methylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide 4-[(1S)-1-(methylamino)ethyl]-N-…

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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) 1.54 2.5 -75.51 2 6 0 91 298.393 5 ↓
    Lo Low (pH 4.5-6) 1.54 2.45 -52.72 3 6 1 89 299.401 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[(1R)-1-(methylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide 4-[(1R)-1-(methylamino)ethyl]-N-…

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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) 1.54 2.51 -75.54 2 6 0 91 298.393 5 ↓
    Lo Low (pH 4.5-6) 1.54 2.46 -52.19 3 6 1 89 299.401 5 ↓

    Analogs

    35634129
    35634129

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[(1S)-1-hydroxyethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide 4-[(1S)-1-hydroxyethyl]-N-(1,3,4…

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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) 0.98 0.15 -48.67 1 6 -1 94 284.342 4 ↓
    Lo Low (pH 4.5-6) 0.98 0.1 -13.88 2 6 0 92 285.35 4 ↓

    Analogs

    35634128
    35634128

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[(1R)-1-hydroxyethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide 4-[(1R)-1-hydroxyethyl]-N-(1,3,4…

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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) 0.98 0.13 -48.55 1 6 -1 94 284.342 4 ↓
    Lo Low (pH 4.5-6) 0.98 0.06 -14.12 2 6 0 92 285.35 4 ↓

    Analogs

    35634131
    35634131

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(1S)-1-hydroxyethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide 3-[(1S)-1-hydroxyethyl]-N-(1,3,4…

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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) 0.96 0.13 -47.35 1 6 -1 94 284.342 4 ↓
    Lo Low (pH 4.5-6) 0.96 0.09 -13.78 2 6 0 92 285.35 4 ↓

    Analogs

    35634130
    35634130

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(1R)-1-hydroxyethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide 3-[(1R)-1-hydroxyethyl]-N-(1,3,4…

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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) 0.96 0.1 -47.54 1 6 -1 94 284.342 4 ↓
    Lo Low (pH 4.5-6) 0.96 0.05 -13.9 2 6 0 92 285.35 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-amino-5-chloro-4-methyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide 3-amino-5-chloro-4-methyl-N-(1,3…

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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) 1.89 1.15 -43.83 2 6 -1 100 303.776 3 ↓
    Lo Low (pH 4.5-6) 1.89 1.08 -17.32 3 6 0 98 304.784 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-bromo-4-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoic 3-bromo-4-(1,3,4-thiadiazol-2-yl…

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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) 2.07 2.3 -90.68 0 7 -2 114 362.186 4 ↓
    Lo Low (pH 4.5-6) 2.07 2.24 -52.57 1 7 -1 112 363.194 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-fluoro-3-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoic 4-fluoro-3-(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) 1.42 1.67 -102.56 0 7 -2 114 301.28 4 ↓
    Lo Low (pH 4.5-6) 1.42 1.61 -59.63 1 7 -1 112 302.288 4 ↓

    Analogs

    2177832
    2177832
    5309009
    5309009
    5940180
    5940180
    6415685
    6415685

    Draw Identity 99% 90% 80% 70%


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    Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

    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) 3.31 5.25 -51.01 0 5 -1 74 310.424 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[(4-tert-butylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide 5-[(4-tert-butylphenyl)sulfonyla…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 338 0.39 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 15 0.48 Binding ≤ 10μM
    CYNT-2-B Carbonic Anhydrase (cluster #2 Of 3), Bacterial Bacteria 12 0.48 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 12 0.48 Binding ≤ 1μM
    CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 338 0.39 Binding ≤ 1μM
    CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 15 0.48 Binding ≤ 1μM
    CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 12 0.48 Binding ≤ 10μM
    CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 338 0.39 Binding ≤ 10μM
    CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 15 0.48 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.11 -0.9 -44.34 2 8 -1 134 375.477 5 ↓
    Mid Mid (pH 6-8) 2.11 -0.42 -102.37 1 8 -2 132 374.469 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[5-[(4-dodecylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]acetic 2-[5-[(4-dodecylphenyl)sulfonyla…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 5000 0.24 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    AKT1_MOUSE P31750 RAC-alpha Serine/threonine-protein Kinase, Mouse 5000 0.24 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) 6.48 12.63 -110.48 0 7 -2 114 465.641 16 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-amino-N-[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide 4-amino-N-[5-(hydroxymethyl)-1,3…

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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) -0.44 -2.77 -53.27 3 7 -1 120 285.33 4 ↓
    Lo Low (pH 4.5-6) -0.44 -2.91 -83.51 4 7 0 122 286.338 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl ethyl

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 4300 0.23 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    AKT1_MOUSE P31750 RAC-alpha Serine/threonine-protein Kinase, Mouse 4300 0.23 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) 7.47 13.65 -53.66 0 7 -1 100 494.703 18 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl ethyl

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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) 7.26 12.53 -43.23 0 7 -1 100 480.676 17 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-dodecyl-N-[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide 4-dodecyl-N-[5-(hydroxymethyl)-1…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 7500 0.25 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    AKT1_MOUSE P31750 RAC-alpha Serine/threonine-protein Kinase, Mouse 7500 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) 6.39 8.62 -50.89 1 6 -1 94 438.639 15 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]decanamide N-[4-[(5-sulfamoyl-1,3,4-thiadia…

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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) 4.05 1.94 -50.68 3 10 -1 163 488.637 13 ↓
    Mid Mid (pH 6-8) 4.05 2.43 -108.65 2 10 -2 161 487.629 13 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[(4-dodecylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide 5-[(4-dodecylphenyl)sulfonylamin…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 6000 0.24 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    AKT1_MOUSE P31750 RAC-alpha Serine/threonine-protein Kinase, Mouse 6000 0.24 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) 6.31 6.02 -44.99 2 8 -1 134 487.693 15 ↓
    Mid Mid (pH 6-8) 6.31 6.52 -102.72 1 8 -2 132 486.685 15 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-butyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide 4-butyl-N-(1,3,4-thiadiazol-2-yl…

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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) 3.28 4.98 -46.92 0 5 -1 74 296.397 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-hexyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide 4-hexyl-N-(1,3,4-thiadiazol-2-yl…

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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) 4.29 6.53 -46.93 0 5 -1 74 324.451 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-octyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide 4-octyl-N-(1,3,4-thiadiazol-2-yl…

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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) 5.30 8.1 -46.97 0 5 -1 74 352.505 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[5-[(4-acetamidophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]acetic 2-[5-[(4-acetamidophenyl)sulfony…

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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) -0.20 2.27 -116.16 1 9 -2 143 354.369 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl ethyl

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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) 0.79 3.29 -59.48 1 9 -1 129 383.431 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl ethyl

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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) 0.58 2.18 -49.36 1 9 -1 129 369.404 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[4-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfamoyl]phenyl]acetamide N-[4-[[5-(hydroxymethyl)-1,3,4-t…

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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) -0.29 -1.74 -57 2 8 -1 123 327.367 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-tetradecyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide 4-tetradecyl-N-(1,3,4-thiadiazol…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 5600 0.25 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    AKT1_MOUSE P31750 RAC-alpha Serine/threonine-protein Kinase, Mouse 5600 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) 8.29 12.79 -46.81 0 5 -1 74 436.667 16 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-dodecyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide 2-dodecyl-N-(1,3,4-thiadiazol-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) 7.28 11.51 -47.45 0 5 -1 74 408.613 14 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-dodecyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide 3-dodecyl-N-(1,3,4-thiadiazol-2-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 8000 0.26 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    AKT1_MOUSE P31750 RAC-alpha Serine/threonine-protein Kinase, Mouse 8000 0.26 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) 7.30 11.2 -48.25 0 5 -1 74 408.613 14 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-nitrooxybutyl 4-nitrooxybutyl

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 40 0.35 Binding ≤ 10μM
    CAH12-8-E Carbonic Anhydrase XII (cluster #8 Of 9), Eukaryotic Eukaryotes 31 0.35 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 28 0.35 Binding ≤ 10μM
    CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 154 0.32 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 235 0.31 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 40 0.35 Binding ≤ 1μM
    CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 28 0.35 Binding ≤ 1μM
    CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 154 0.32 Binding ≤ 1μM
    CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 235 0.31 Binding ≤ 1μM
    CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 31 0.35 Binding ≤ 1μM
    CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 40 0.35 Binding ≤ 10μM
    CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 28 0.35 Binding ≤ 10μM
    CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 154 0.32 Binding ≤ 10μM
    CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 235 0.31 Binding ≤ 10μM
    CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 31 0.35 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) 1.72 1.43 -50.45 2 14 -1 216 480.482 12 ↓
    Mid Mid (pH 6-8) 1.72 1.91 -107.81 1 14 -2 213 479.474 12 ↓

    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) 1.46 3.41 -52.67 0 7 -1 100 312.352 6 ↓

    Analogs

    28525573
    28525573
    9096309
    9096309

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-hydrazino-2-nitro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide 4-hydrazino-2-nitro-N-(1,3,4-thi…

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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) 0.55 1.08 -56.16 3 10 -1 158 315.316 5 ↓
    Lo Low (pH 4.5-6) 0.55 0.88 -15.78 4 10 0 156 316.324 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-ethyl-3-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoic 4-ethyl-3-(1,3,4-thiadiazol-2-yl…

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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) 2.17 4.25 -105.74 0 7 -2 114 311.344 5 ↓
    Lo Low (pH 4.5-6) 2.17 4.1 -64.92 1 7 -1 112 312.352 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]propanoic 3-[4-(1,3,4-thiadiazol-2-ylsulfa…

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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) 0.99 2.93 -91.31 0 8 -2 123 327.343 7 ↓
    Lo Low (pH 4.5-6) 0.99 2.88 -51.99 1 8 -1 121 328.351 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,4-dimethyl-5-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoic 2,4-dimethyl-5-(1,3,4-thiadiazol…

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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) 1.75 3.96 -109.46 0 7 -2 114 311.344 4 ↓
    Lo Low (pH 4.5-6) 1.75 3.84 -66.83 1 7 -1 112 312.352 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-methoxy-5-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoic 2-methoxy-5-(1,3,4-thiadiazol-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) 1.40 2.6 -111.02 0 8 -2 123 313.316 5 ↓
    Lo Low (pH 4.5-6) 1.40 2.53 -69.19 1 8 -1 121 314.324 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-bromo-2-fluoro-3-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoic 5-bromo-2-fluoro-3-(1,3,4-thiadi…

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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) 1.82 3.17 -100.9 0 7 -2 114 380.176 4 ↓
    Lo Low (pH 4.5-6) 1.82 3.05 -49.45 1 7 -1 112 381.184 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-chloro-2-fluoro-3-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoic 5-chloro-2-fluoro-3-(1,3,4-thiad…

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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) 1.69 3.07 -100.65 0 7 -2 114 335.725 4 ↓
    Lo Low (pH 4.5-6) 1.69 2.94 -49.46 1 7 -1 112 336.733 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-hydrazino-4-nitro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide 2-hydrazino-4-nitro-N-(1,3,4-thi…

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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) 0.55 0.65 -38.72 3 10 -1 158 315.316 5 ↓
    Lo Low (pH 4.5-6) 0.55 0.52 -15.13 4 10 0 156 316.324 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-hydroxy-3-nitro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide 4-hydroxy-3-nitro-N-(1,3,4-thiad…

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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) 1.09 0.74 -45.18 1 9 -1 140 301.285 4 ↓
    Mid Mid (pH 6-8) 1.09 1.72 -91.14 0 9 -2 143 300.277 4 ↓
    Lo Low (pH 4.5-6) 1.09 0.68 -19.88 2 9 0 138 302.293 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-fluoro-4-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide 3-fluoro-4-methoxy-N-(5-methyl-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) 1.28 2.08 -46.74 0 6 -1 83 302.332 4 ↓
    Lo Low (pH 4.5-6) 1.28 2.04 -12.93 1 6 0 81 303.34 4 ↓

    Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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    Structural Results Found: (before additional filtering)

    SQL Query Was

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    Permalink

    //zinc12.docking.org/results/combination?ring.id=19914&filter.purchasability=annotated

    Embed Link to Results

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