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

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Trichlormethiazide Trichlormethiazide

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 345 0.45 Binding ≤ 10μM
    CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 312 0.46 Binding ≤ 10μM
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 645 0.43 Binding ≤ 10μM
    CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 3450 0.38 Binding ≤ 10μM
    CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 91 0.49 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 449 0.44 Binding ≤ 10μM
    CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 763 0.43 Binding ≤ 10μM
    CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 134 0.48 Binding ≤ 10μM
    CAH6-7-E Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic Eukaryotes 2459 0.39 Binding ≤ 10μM
    CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 87 0.49 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) 1.11 -3.71 -17.79 4 7 0 118 380.662 2 ↓
    Mid Mid (pH 6-8) 1.11 -4.11 -42.69 3 7 -1 120 379.654 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Trichlormethiazide Trichlormethiazide

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    And 2 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 345 0.45 Binding ≤ 10μM
    CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 312 0.46 Binding ≤ 10μM
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 645 0.43 Binding ≤ 10μM
    CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 3450 0.38 Binding ≤ 10μM
    CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 91 0.49 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 449 0.44 Binding ≤ 10μM
    CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 763 0.43 Binding ≤ 10μM
    CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 134 0.48 Binding ≤ 10μM
    CAH6-7-E Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic Eukaryotes 2459 0.39 Binding ≤ 10μM
    CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 87 0.49 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) 1.11 -3.72 -17.55 4 7 0 118 380.662 2 ↓
    Mid Mid (pH 6-8) 1.11 -4.23 -39.73 3 7 -1 120 379.654 2 ↓

    Analogs

    57255
    57255

    Draw Identity 99% 90% 80% 70%

    Popular Name: Chlorthalidone Chlorthalidone

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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 348 0.41 Binding ≤ 10μM
    CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 5 0.53 Binding ≤ 10μM
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 15 0.50 Binding ≤ 10μM
    CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 4130 0.34 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 138 0.44 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 196 0.43 Binding ≤ 10μM
    CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 917 0.38 Binding ≤ 10μM
    CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 9 0.51 Binding ≤ 10μM
    CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 1347 0.37 Binding ≤ 10μM
    CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 3 0.54 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 23 0.49 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) 1.22 -2.11 -15.19 4 6 0 109 338.772 2 ↓

    Analogs

    20253
    20253

    Draw Identity 99% 90% 80% 70%

    Popular Name: Chlorthalidone Chlorthalidone

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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 348 0.41 Binding ≤ 10μM
    CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 5 0.53 Binding ≤ 10μM
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 15 0.50 Binding ≤ 10μM
    CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 4130 0.34 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 138 0.44 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 196 0.43 Binding ≤ 10μM
    CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 917 0.38 Binding ≤ 10μM
    CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 9 0.51 Binding ≤ 10μM
    CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 1347 0.37 Binding ≤ 10μM
    CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 3 0.54 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 23 0.49 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) 1.22 -2.05 -19.26 4 6 0 109 338.772 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Diethylammonium diethyldithiocarbamate Diethylammonium diethyldithiocar…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-2-E Carbonic Anhydrase I (cluster #2 Of 12), Eukaryotic Eukaryotes 790 1.07 Binding ≤ 10μM
    CAH2-2-E Carbonic Anhydrase II (cluster #2 Of 15), Eukaryotic Eukaryotes 3100 0.96 Binding ≤ 10μM
    CAH4-2-E Carbonic Anhydrase IV (cluster #2 Of 16), Eukaryotic Eukaryotes 6500 0.91 Binding ≤ 10μM
    Z80076-2-O CEM-SS (T-cell Leukemia) (cluster #2 Of 5), Other Other 2 1.52 Functional ≤ 10μM
    Z80295-3-O MT4 (Lymphocytes) (cluster #3 Of 8), Other Other 137 1.20 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) 1.82 5.22 -40.58 0 1 -1 3 148.276 3 ↓

    Analogs

    34959301
    34959301
    34959302
    34959302
    34959308
    34959308
    36721742
    36721742
    36721743
    36721743

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(2-chloro-4-sulfamoyl-phenyl)-2-propyl-pentanamide N-(2-chloro-4-sulfamoyl-phenyl)-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 950 0.40 Binding ≤ 10μM
    CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 50 0.49 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 125 0.46 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) 3.66 3.08 -12.51 3 5 0 89 332.853 7 ↓

    Analogs

    5297932
    5297932
    5297941
    5297941
    5297978
    5297978
    5297987
    5297987
    39291091
    39291091

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-ethylhexanamide 2-ethylhexanamide

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    And 5 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-3-E Carbonic Anhydrase I (cluster #3 Of 12), Eukaryotic Eukaryotes 6480 0.73 Binding ≤ 10μM
    CAH2-4-E Carbonic Anhydrase II (cluster #4 Of 15), Eukaryotic Eukaryotes 3450 0.76 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) 2.24 -0.99 -6.7 2 2 0 43 143.23 5 ↓

    Analogs

    5297932
    5297932
    5297941
    5297941
    5297978
    5297978
    5297987
    5297987
    39291091
    39291091

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-ethylhexanamide 2-ethylhexanamide

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    And 6 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-3-E Carbonic Anhydrase I (cluster #3 Of 12), Eukaryotic Eukaryotes 6480 0.73 Binding ≤ 10μM
    CAH2-4-E Carbonic Anhydrase II (cluster #4 Of 15), Eukaryotic Eukaryotes 3450 0.76 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) 2.24 -0.79 -6.32 2 2 0 43 143.23 5 ↓

    Analogs

    4472908
    4472908
    42477612
    42477612
    44807345
    44807345
    44807347
    44807347
    44807353
    44807353

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    And 11 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 407 0.45 Binding ≤ 10μM
    CAH14-8-E Carbonic Anhydrase XIV (cluster #8 Of 8), Eukaryotic Eukaryotes 684 0.43 Binding ≤ 10μM
    CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 34 0.52 Binding ≤ 10μM
    CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 51 0.51 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) 2.04 2.09 -15.42 3 5 0 89 298.408 7 ↓

    Analogs

    34959290
    34959290
    36721676
    36721676
    36721677
    36721677
    36721685
    36721685
    36721696
    36721696

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 4160 0.42 Binding ≤ 10μM
    CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 643 0.48 Binding ≤ 10μM
    CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 2810 0.43 Binding ≤ 10μM
    CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 861 0.47 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) 1.94 0.96 -14.96 3 5 0 89 270.354 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: LS-150305 LS-150305

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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 5 0.58 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 4 0.59 Binding ≤ 10μM
    CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 3 0.60 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) 0.85 -2.54 -45.33 2 8 -1 134 333.396 4 ↓
    Mid Mid (pH 6-8) 0.85 -2.05 -103.39 1 8 -2 132 332.388 4 ↓

    Analogs

    34959293
    34959293
    34959294
    34959294
    34959296
    34959296
    36721786
    36721786
    36721787
    36721787

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(2-fluoro-4-sulfamoyl-phenyl)-2-propyl-pentanamide N-(2-fluoro-4-sulfamoyl-phenyl)-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 1000 0.40 Binding ≤ 10μM
    CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 45 0.49 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 110 0.46 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) 3.15 2.56 -12.8 3 5 0 89 316.398 7 ↓

    Analogs

    5384012
    5384012
    44809758
    44809758
    44809759
    44809759

    Draw Identity 99% 90% 80% 70%

    Popular Name: propanamide, N-[[4-(aminosulfonyl)phenyl]methyl]-2,2-dimethyl- propanamide, N-[[4-(aminosulfony…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 339 0.50 Binding ≤ 10μM
    CAH14-8-E Carbonic Anhydrase XIV (cluster #8 Of 8), Eukaryotic Eukaryotes 65 0.56 Binding ≤ 10μM
    CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 29 0.59 Binding ≤ 10μM
    CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 6 0.64 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) 1.54 0.52 -14.46 3 5 0 89 270.354 4 ↓

    Analogs

    4603291
    4603291
    15270586
    15270586
    36721684
    36721684
    36721821
    36721821
    36721890
    36721890

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    Popular Name:

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 10 0.56 Binding ≤ 10μM
    CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 6 0.58 Binding ≤ 10μM
    CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 10 0.56 Binding ≤ 10μM
    CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 5 0.58 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) 3.00 2.5 -14.94 3 5 0 89 298.408 7 ↓

    Analogs

    15270586
    15270586
    36721684
    36721684
    36721821
    36721821
    36721890
    36721890
    36757002
    36757002

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 10 0.56 Binding ≤ 10μM
    CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 6 0.58 Binding ≤ 10μM
    CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 10 0.56 Binding ≤ 10μM
    CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 5 0.58 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) 3.00 2.74 -14.6 3 5 0 89 298.408 7 ↓

    Analogs

    34959279
    34959279
    36721701
    36721701
    36721722
    36721722
    36721757
    36721757
    36721814
    36721814

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3,3-dimethyl-N-[3-(trifluoromethyl)phenyl]-butanamide 3,3-dimethyl-N-[3-(trifluorometh…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 2100 0.44 Binding ≤ 10μM
    CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 71 0.56 Binding ≤ 10μM
    CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 3500 0.42 Binding ≤ 10μM
    CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 62 0.56 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) 1.78 1.05 -14.43 3 5 0 89 270.354 4 ↓

    Analogs

    30896
    30896
    36719803
    36719803
    36721683
    36721683
    36721700
    36721700
    36721721
    36721721

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 1710 0.45 Binding ≤ 10μM
    CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 644 0.48 Binding ≤ 10μM
    CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 220 0.52 Binding ≤ 10μM
    CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 605 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) 1.99 1.23 -14.41 3 5 0 89 270.354 5 ↓

    Analogs

    36719803
    36719803
    36721683
    36721683
    36721700
    36721700
    36721721
    36721721
    36882993
    36882993

    Draw Identity 99% 90% 80% 70%


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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 1710 0.45 Binding ≤ 10μM
    CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 644 0.48 Binding ≤ 10μM
    CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 220 0.52 Binding ≤ 10μM
    CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 605 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) 1.99 1.22 -14.38 3 5 0 89 270.354 5 ↓

    Analogs

    34959287
    34959287
    34959290
    34959290
    34959297
    34959297
    34959298
    34959298
    36721676
    36721676

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(2-chloro-4-nitro-phenyl)-2-methyl-butanamide N-(2-chloro-4-nitro-phenyl)-2-me…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 2280 0.46 Binding ≤ 10μM
    CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 78 0.59 Binding ≤ 10μM
    CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 339 0.53 Binding ≤ 10μM
    CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 65 0.59 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) 1.44 0.47 -14.34 3 5 0 89 256.327 4 ↓

    Analogs

    34959287
    34959287
    34959290
    34959290
    34959297
    34959297
    34959298
    34959298
    36721676
    36721676

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(2-chloro-4-nitro-phenyl)-2-methyl-butanamide N-(2-chloro-4-nitro-phenyl)-2-me…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 2280 0.46 Binding ≤ 10μM
    CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 78 0.59 Binding ≤ 10μM
    CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 339 0.53 Binding ≤ 10μM
    CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 65 0.59 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) 1.44 0.47 -14.32 3 5 0 89 256.327 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: LS-150307 LS-150307

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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 7 0.57 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 5 0.58 Binding ≤ 10μM
    CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 6 0.58 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) 0.46 -2.53 -45.03 2 8 -1 134 333.396 5 ↓
    Mid Mid (pH 6-8) 0.46 -2.05 -103.12 1 8 -2 132 332.388 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: LS-158852 LS-158852

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
    CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
    CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 12 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) 0.13 -5.04 -56.39 3 10 -1 168 376.421 5 ↓
    Ref Reference (pH 7) 0.13 -6.6 -43.19 3 10 -1 167 376.421 5 ↓
    Mid Mid (pH 6-8) 0.13 -4.56 -106.45 2 10 -2 165 375.413 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: LS-27446 LS-27446

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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 900 0.35 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 10 0.47 Binding ≤ 10μM
    CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 51 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) 0.16 -1.85 -19.8 3 10 0 143 374.4 6 ↓
    Mid Mid (pH 6-8) 0.16 -1.36 -49.61 2 10 -1 140 373.392 6 ↓

    Analogs

    36721851
    36721851
    36721852
    36721852
    36721854
    36721854
    36721855
    36721855
    36721856
    36721856

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(2-bromo-4-sulfamoyl-phenyl)-2-propyl-pentanamide N-(2-bromo-4-sulfamoyl-phenyl)-2…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 600 0.41 Binding ≤ 10μM
    CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 36 0.50 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 49 0.49 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 3.23 -12.42 3 5 0 89 377.304 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Acetaminophen Acetaminophen

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 10000 0.64 Binding ≤ 10μM
    CAH12-4-E Carbonic Anhydrase XII (cluster #4 Of 9), Eukaryotic Eukaryotes 4100 0.69 Binding ≤ 10μM
    CAH15-1-E Carbonic Anhydrase 15 (cluster #1 Of 6), Eukaryotic Eukaryotes 9230 0.64 Binding ≤ 10μM
    CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 6200 0.66 Binding ≤ 10μM
    CAH3-1-E Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic Eukaryotes 7100 0.66 Binding ≤ 10μM
    CAH7-4-E Carbonic Anhydrase VII (cluster #4 Of 8), Eukaryotic Eukaryotes 9100 0.64 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) 0.68 0.54 -10.06 2 3 0 49 151.165 1 ↓

    Analogs

    33799539
    33799539
    44608728
    44608728

    Draw Identity 99% 90% 80% 70%

    Popular Name: Curcumin Curcumin

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MTSI-1-B CpG DNA Methylase (cluster #1 Of 2), Bacterial Bacteria 30 0.39 Binding ≤ 10μM
    A4-1-E Beta Amyloid A4 Protein (cluster #1 Of 5), Eukaryotic Eukaryotes 800 0.32 Binding ≤ 10μM
    CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 2410 0.29 Binding ≤ 10μM
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 3480 0.28 Binding ≤ 10μM
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 6850 0.27 Binding ≤ 10μM
    CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 5090 0.27 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 380 0.33 Binding ≤ 10μM
    CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 4970 0.28 Binding ≤ 10μM
    CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 9460 0.26 Binding ≤ 10μM
    CAH6-8-E Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic Eukaryotes 9940 0.26 Binding ≤ 10μM
    CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 9300 0.26 Binding ≤ 10μM
    CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 4050 0.28 Binding ≤ 10μM
    DHB3-1-E Estradiol 17-beta-dehydrogenase 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 9000 0.26 Binding ≤ 10μM
    KPCE-5-E Protein Kinase C Epsilon (cluster #5 Of 5), Eukaryotic Eukaryotes 8810 0.26 Binding ≤ 10μM
    LGUL-2-E Glyoxalase I (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.26 Binding ≤ 10μM
    LOX5-4-E Arachidonate 5-lipoxygenase (cluster #4 Of 6), Eukaryotic Eukaryotes 8000 0.26 Binding ≤ 10μM
    MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 8500 0.26 Binding ≤ 10μM
    NOS2-4-E Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic Eukaryotes 6000 0.27 Binding ≤ 10μM
    PGH1-6-E Cyclooxygenase-1 (cluster #6 Of 6), Eukaryotic Eukaryotes 8800 0.26 Binding ≤ 10μM
    Q8HY88-1-E Potassium Channel Subfamily K Member 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 930 0.31 Binding ≤ 10μM
    CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 4300 0.28 ADME/T ≤ 10μM
    Z103192-1-O Trypanosoma Evansi (cluster #1 Of 2), Other Other 2000 0.30 Functional ≤ 10μM
    Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 4800 0.28 Functional ≤ 10μM
    Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 4210 0.28 Functional ≤ 10μM
    Z50515-1-O Human Herpesvirus 2 (cluster #1 Of 2), Other Other 10 0.41 Functional ≤ 10μM
    Z50518-1-O Human Herpesvirus 4 (cluster #1 Of 5), Other Other 10 0.41 Functional ≤ 10μM
    Z50600-2-O Vaccinia Virus (cluster #2 Of 2), Other Other 10 0.41 Functional ≤ 10μM
    Z50602-1-O Human Herpesvirus 1 (cluster #1 Of 5), Other Other 10 0.41 Functional ≤ 10μM
    Z50607-3-O Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other Other 37 0.39 Functional ≤ 10μM
    Z50651-2-O Vesicular Stomatitis Virus (cluster #2 Of 2), Other Other 10 0.41 Functional ≤ 10μM
    Z50658-4-O Human Immunodeficiency Virus 2 (cluster #4 Of 4), Other Other 37 0.39 Functional ≤ 10μM
    Z80186-2-O K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other Other 6810 0.27 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5580 0.27 Functional ≤ 10μM
    Z80244-4-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other Other 9700 0.26 Functional ≤ 10μM
    Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 7700 0.27 Functional ≤ 10μM
    Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 8300 0.26 Functional ≤ 10μM
    Z80548-3-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 5), Other Other 1210 0.31 Functional ≤ 10μM
    Z80612-1-O 2008 (Ovarian Carcinoma Cells) (cluster #1 Of 2), Other Other 5000 0.27 Functional ≤ 10μM
    Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 8500 0.26 Functional ≤ 10μM
    Z81186-1-O LS174T (Colon Adencocarcinoma Cells) (cluster #1 Of 2), Other Other 6500 0.27 Functional ≤ 10μM
    Z81252-1-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other Other 7600 0.27 Functional ≤ 10μM
    Z80193-1-O L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 4), Other Other 9000 0.26 ADME/T ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 4), Other Other 8700 0.26 ADME/T ≤ 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) 2.30 7.14 -22.28 2 6 0 93 368.385 8 ↓
    Hi High (pH 8-9.5) 3.05 5.47 -58.07 2 6 -1 99 367.377 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC010952 DNC010952

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 9090 0.39 Binding ≤ 10μM
    CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
    CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 68 0.56 Binding ≤ 10μM
    CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 10 0.62 Binding ≤ 10μM
    CAH9-9-E Carbonic Anhydrase IX (cluster #9 Of 11), Eukaryotic Eukaryotes 30 0.59 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) 1.52 2.59 -12.12 2 4 0 73 280.374 4 ↓
    Hi High (pH 8-9.5) 1.52 3.07 -45.64 1 4 -1 71 279.366 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-Hydrazinylpyridine-3-sulfonamide 4-Hydrazinylpyridine-3-sulfonamide

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 7910 0.60 Binding ≤ 10μM
    CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 10 0.93 Binding ≤ 10μM
    CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 93 0.82 Binding ≤ 10μM
    CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 86 0.82 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 5 0.97 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) -1.27 -4.39 -10.81 5 6 0 111 188.212 2 ↓
    Lo Low (pH 4.5-6) -1.27 -3.94 -38.85 6 6 1 112 189.22 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC010945 DNC010945

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 6100 0.56 Binding ≤ 10μM
    CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 6 0.89 Binding ≤ 10μM
    CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 52 0.78 Binding ≤ 10μM
    CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 77 0.77 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 300 0.70 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) -0.08 -1.74 -11.96 2 5 0 82 202.235 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3,4-Dimethoxybenzoic acid 3,4-Dimethoxybenzoic acid

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 6830 0.56 Binding ≤ 10μM
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 6700 0.56 Binding ≤ 10μM
    CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 6180 0.56 Binding ≤ 10μM
    CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 8250 0.55 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) 1.50 4.26 -48.19 0 4 -1 59 181.167 3 ↓

    Analogs

    26478873
    26478873

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,4-Dichloro-5-sulfamoylbenzoic acid 2,4-Dichloro-5-sulfamoylbenzoic …

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 320 0.61 Binding ≤ 10μM
    CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 300 0.61 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) 1.42 0.95 -46.18 2 5 -1 100 269.085 2 ↓

    Analogs

    37012169
    37012169
    37041613
    37041613
    37041614
    37041614
    37041615
    37041615
    37041616
    37041616

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(2-bromo-4-sulfamoyl-phenyl)-2-methylamino-acetamide N-(2-bromo-4-sulfamoyl-phenyl)-2…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 540 0.52 Binding ≤ 10μM
    CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 30 0.62 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 64 0.59 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) 0.70 -1.41 -51.65 5 6 1 106 323.192 4 ↓
    Hi High (pH 8-9.5) 0.70 -2.84 -12.86 4 6 0 101 322.184 4 ↓

    Analogs

    34669586
    34669586

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-amino-N-[(4-sulfamoylphenyl)methyl]acetamide 2-amino-N-[(4-sulfamoylphenyl)me…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 1400 0.51 Binding ≤ 10μM
    CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 40 0.65 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 82 0.62 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) -1.18 -4 -54.76 6 6 1 117 244.296 4 ↓
    Hi High (pH 8-9.5) -1.18 -4.41 -14.87 5 6 0 115 243.288 4 ↓

    Analogs

    6433502
    6433502

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-amino-N-[2-(4-sulfamoylphenyl)ethyl]acetamide 2-amino-N-[2-(4-sulfamoylphenyl)…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 850 0.50 Binding ≤ 10μM
    CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 39 0.61 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 76 0.59 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) -0.78 -3.24 -57.63 6 6 1 117 258.323 5 ↓
    Hi High (pH 8-9.5) -0.78 -3.64 -18.29 5 6 0 115 257.315 5 ↓

    Analogs

    14948382
    14948382
    14948385
    14948385
    28263800
    28263800
    36288955
    36288955

    Draw Identity 99% 90% 80% 70%

    Popular Name: EMATE EMATE

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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 37 0.43 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 9 0.47 Binding ≤ 10μM
    CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 30 0.44 Binding ≤ 10μM
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 2600 0.33 Binding ≤ 10μM
    ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 3700 0.32 Binding ≤ 10μM
    STS-1-E Steryl-sulfatase Precursor (cluster #1 Of 2), Eukaryotic Eukaryotes 93 0.41 Binding ≤ 10μM
    CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 3), Eukaryotic Eukaryotes 37 0.43 Functional ≤ 10μM
    CAH2-2-E Carbonic Anhydrase II (cluster #2 Of 2), Eukaryotic Eukaryotes 10 0.47 Functional ≤ 10μM
    STS-1-E Steryl-sulfatase Precursor (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.45 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) 2.54 -4.79 -15.28 2 5 0 86 349.452 2 ↓

    Analogs

    42477247
    42477247

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(2-aminoacetyl)amino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide 2-[(2-aminoacetyl)amino]-N-[2-(4…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 800 0.41 Binding ≤ 10μM
    CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 35 0.50 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 70 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) -1.17 -4.74 -57.88 7 8 1 146 315.375 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(2-aminoacetyl)amino]-N-[(4-sulfamoylphenyl)methyl]acetamide 2-[(2-aminoacetyl)amino]-N-[(4-s…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 1360 0.41 Binding ≤ 10μM
    CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 36 0.52 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 75 0.50 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 -5.51 -55.53 7 8 1 146 301.348 6 ↓
    Mid Mid (pH 6-8) -1.58 -5.92 -17.17 6 8 0 144 300.34 6 ↓

    Analogs

    44648917
    44648917
    44648918
    44648918

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(2-aminoacetyl)amino]-N-(2-bromo-4-sulfamoyl-phenyl)acetamide 2-[(2-aminoacetyl)amino]-N-(2-br…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 570 0.44 Binding ≤ 10μM
    CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 36 0.52 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 70 0.50 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) -0.67 -4.88 -55.31 7 8 1 146 366.217 5 ↓
    Hi High (pH 8-9.5) -0.67 -5.29 -15.42 6 8 0 144 365.209 5 ↓

    Analogs

    36721868
    36721868
    37012169
    37012169
    37012172
    37012172
    37041597
    37041597
    37041598
    37041598

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-amino-N-(2-bromo-4-sulfamoyl-phenyl)acetamide 2-amino-N-(2-bromo-4-sulfamoyl-p…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 600 0.54 Binding ≤ 10μM
    CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 38 0.65 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 73 0.62 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) -0.28 -3.38 -57.73 6 6 1 117 309.165 3 ↓
    Hi High (pH 8-9.5) -0.28 -3.78 -13.33 5 6 0 115 308.157 3 ↓

    Analogs

    34669586
    34669586
    38718025
    38718025

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-methylamino-N-[(4-sulfamoylphenyl)methyl]acetamide 2-methylamino-N-[(4-sulfamoylphe…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 965 0.50 Binding ≤ 10μM
    CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 33 0.62 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 74 0.59 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) -0.20 -2.06 -51.43 5 6 1 106 258.323 5 ↓
    Hi High (pH 8-9.5) -0.20 -3.5 -15.03 4 6 0 101 257.315 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC011194 DNC011194

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 3440 0.64 Binding ≤ 10μM
    CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 29 0.88 Binding ≤ 10μM
    CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 77 0.83 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 7 0.95 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) -1.23 -0.7 -23.29 2 5 0 82 188.208 1 ↓

    Analogs

    42477247
    42477247
    42477670
    42477670

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-methylamino-N-[2-(4-sulfamoylphenyl)ethyl]acetamide 2-methylamino-N-[2-(4-sulfamoylp…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 820 0.47 Binding ≤ 10μM
    CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 32 0.58 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 70 0.56 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) 0.20 -1.29 -52.42 5 6 1 106 272.35 6 ↓
    Hi High (pH 8-9.5) 0.20 -2.73 -16.65 4 6 0 101 271.342 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-({[4-(trifluoromethyl)anilino]carbonyl}amino)benzenesulfonamide 4-({[4-(trifluoromethyl)anilino]…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 10 0.47 Binding ≤ 10μM
    CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
    CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 1150 0.35 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 6 0.48 Binding ≤ 10μM
    P96878-1-B PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #1 Of 2), Bacterial Bacteria 533 0.37 Binding ≤ 10μM
    Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 69 0.42 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) 2.73 1.66 -17.94 4 6 0 101 359.329 4 ↓

    Analogs

    44199411
    44199411

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-Chloro-2-hydroxybenzoic acid 5-Chloro-2-hydroxybenzoic acid

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    And 39 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 4160 0.68 Binding ≤ 10μM
    CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 720 0.78 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) 2.52 -0.8 -49.51 1 3 -1 60 171.559 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,3,4,5,6-pentafluoro-N-(4-sulfamoylphenyl)-benzamide 2,3,4,5,6-pentafluoro-N-(4-sulfa…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 950 0.35 Binding ≤ 10μM
    CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 17 0.45 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 600 0.36 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) 2.05 1.58 -13.71 3 5 0 89 366.267 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,3,4,5,6-pentafluoro-N-(2-sulfamoylphenyl)-benzenesulfonamide 2,3,4,5,6-pentafluoro-N-(2-sulfa…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 1390 0.33 Binding ≤ 10μM
    CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 24 0.43 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 680 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) 1.88 0.03 -37.21 2 6 -1 108 401.314 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5E)-4-methyl-5-(trifluoromethylsulfonylimino)-1,3,4-thiadiazole-2-sulfonamide (5E)-4-methyl-5-(trifluoromethyl…

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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 2000 0.44 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 24 0.59 Binding ≤ 10μM
    CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 32 0.58 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) 3.41 -4.28 -33.18 1 8 -1 122 325.295 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5E)-4-methyl-5-(trifluoromethylsulfonylimino)-1,3,4-thiadiazole-2-sulfonamide (5E)-4-methyl-5-(trifluoromethyl…

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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 2000 0.44 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 24 0.59 Binding ≤ 10μM
    CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 32 0.58 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) 3.41 -4.15 -29.45 1 8 -1 122 325.295 3 ↓
    Lo Low (pH 4.5-6) -1.25 -4.34 -67.55 3 8 1 122 327.311 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Syringic acid Syringic acid

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 4150 0.54 Binding ≤ 10μM
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 9010 0.50 Binding ≤ 10μM
    CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 9140 0.50 Binding ≤ 10μM
    CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 3190 0.55 Binding ≤ 10μM
    CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 8580 0.51 Binding ≤ 10μM
    CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 6340 0.52 Binding ≤ 10μM
    CAH6-8-E Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic Eukaryotes 7550 0.51 Binding ≤ 10μM
    CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 7810 0.51 Binding ≤ 10μM
    CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 8200 0.51 Binding ≤ 10μM
    Z100766-1-O Radical Scavenging Activity (cluster #1 Of 2), Other Other 7400 0.51 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) 1.20 2.08 -45.99 1 5 -1 79 197.166 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[N'-(2,3,4,5,6-pentafluorophenyl)sulfonylhydrazino]benzenesulfonamide 4-[N'-(2,3,4,5,6-pentafluorophen…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 1000 0.32 Binding ≤ 10μM
    CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 16 0.42 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 500 0.34 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.69 -0.75 -15.23 4 7 0 118 417.337 5 ↓
    Hi High (pH 8-9.5) 1.69 -0.46 -36.63 3 7 -1 120 416.329 5 ↓

    Parameters Provided:

    annotation.name = CAH1_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
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 INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'CAH1\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?annotation.name=CAH1_HUMAN&filter.purchasability=purchasable

    Embed Link to Results

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