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    Analogs

    57255
    57255

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    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: 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

    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-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

    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

    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

    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

    16525334
    16525334

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-3-(1H-indol-3-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic (2S)-3-(1H-indol-3-yl)-2-[(4-sul…

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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 47 0.37 Binding ≤ 10μM
    CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 47 0.37 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 11 0.40 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 11 0.40 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 24 0.38 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) -0.23 4.85 -62.83 5 8 -1 140 417.492 8 ↓

    Analogs

    13584108
    13584108

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-3-(1H-indol-3-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic (2R)-3-(1H-indol-3-yl)-2-[(4-sul…

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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 47 0.37 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 11 0.40 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 24 0.38 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) -0.23 4.8 -67.37 5 8 -1 140 417.492 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(9H-fluoren-2-yl)-3-(4-sulfamoylphenyl)-urea 1-(9H-fluoren-2-yl)-3-(4-sulfamo…

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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 1700 0.30 Binding ≤ 10μM
    CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 55 0.38 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 908 0.31 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 102 0.36 Binding ≤ 10μM
    P96878-1-B PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #1 Of 2), Bacterial Bacteria 370 0.33 Binding ≤ 10μM
    Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 728 0.32 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) 3.71 4.79 -19.38 4 6 0 101 379.441 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: benzo[d]thiazole-2-sulfonamide benzo[d]thiazole-2-sulfonamide

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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 95 0.76 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 30 0.81 Binding ≤ 10μM
    CAH7-7-E Carbonic Anhydrase VII (cluster #7 Of 8), Eukaryotic Eukaryotes 4 0.90 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) 1.35 -0.77 -31.07 3 4 1 74 215.279 1 ↓
    Hi High (pH 8-9.5) 1.35 -0.76 -48.65 1 4 -1 71 213.263 1 ↓
    Hi High (pH 8-9.5) 1.35 -0.29 -25.9 2 4 0 72 214.271 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[(2,4,6-trimethyl-1-pyridyl)methyl]benzenesulfonamide 4-[(2,4,6-trimethyl-1-pyridyl)me…

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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 7000 0.36 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 50 0.51 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 92 0.49 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 38 0.52 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) -1.40 4.67 -38.28 2 4 1 64 291.396 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Ethoxzolamide Ethoxzolamide

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH-1-A Carbonic Anhydrase (cluster #1 Of 2), Archaea Archaea 740 0.54 Binding ≤ 10μM
    Q50565-1-A Carbonic Anhydrase (cluster #1 Of 1), Archaea Archaea 5350 0.46 Binding ≤ 10μM
    CYNT-2-B Carbonic Anhydrase (cluster #2 Of 3), Bacterial Bacteria 27 0.66 Binding ≤ 10μM
    Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 1030 0.52 Binding ≤ 10μM
    B5SU02-5-E Alpha Carbonic Anhydrase (cluster #5 Of 6), Eukaryotic Eukaryotes 39 0.65 Binding ≤ 10μM
    C0IX24-4-E Carbonic Anhydrase (cluster #4 Of 5), Eukaryotic Eukaryotes 105 0.61 Binding ≤ 10μM
    CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 25 0.67 Binding ≤ 10μM
    CAH12-8-E Carbonic Anhydrase XII (cluster #8 Of 9), Eukaryotic Eukaryotes 22 0.67 Binding ≤ 10μM
    CAH13-2-E Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic Eukaryotes 50 0.64 Binding ≤ 10μM
    CAH14-7-E Carbonic Anhydrase XIV (cluster #7 Of 8), Eukaryotic Eukaryotes 25 0.67 Binding ≤ 10μM
    CAH15-6-E Carbonic Anhydrase 15 (cluster #6 Of 6), Eukaryotic Eukaryotes 58 0.63 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 8000 0.45 Binding ≤ 10μM
    CAH3-5-E Carbonic Anhydrase III (cluster #5 Of 6), Eukaryotic Eukaryotes 5000 0.46 Binding ≤ 10μM
    CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 13 0.69 Binding ≤ 10μM
    CAH5A-2-E Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic Eukaryotes 25 0.67 Binding ≤ 10μM
    CAH5B-2-E Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic Eukaryotes 2 0.76 Binding ≤ 10μM
    CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 43 0.64 Binding ≤ 10μM
    CAH7-7-E Carbonic Anhydrase VII (cluster #7 Of 8), Eukaryotic Eukaryotes 1 0.79 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 50 0.64 Binding ≤ 10μM
    CAH1-3-E Carbonic Anhydrase I (cluster #3 Of 3), Eukaryotic Eukaryotes 25 0.67 Functional ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.71 Functional ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.64 Functional ≤ 10μM
    CAN-3-F Carbonic Anhydrase (cluster #3 Of 3), Fungal Fungi 98 0.61 Binding ≤ 10μM
    Q5AJ71-3-F Carbonic Anhydrase (cluster #3 Of 4), Fungal Fungi 8 0.71 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) 1.76 -0.91 -11.89 2 5 0 82 258.324 3 ↓
    Hi High (pH 8-9.5) 1.76 -0.43 -46.1 1 5 -1 80 257.316 3 ↓
    Hi High (pH 8-9.5) 1.76 0 -24.43 2 5 0 81 258.324 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Methazolamide Methazolamide

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH-1-A Carbonic Anhydrase (cluster #1 Of 2), Archaea Archaea 170 0.68 Binding ≤ 10μM
    CYNT-2-B Carbonic Anhydrase (cluster #2 Of 3), Bacterial Bacteria 660 0.62 Binding ≤ 10μM
    P96878-1-B PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #1 Of 2), Bacterial Bacteria 562 0.63 Binding ≤ 10μM
    Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 781 0.61 Binding ≤ 10μM
    B5SU02-5-E Alpha Carbonic Anhydrase (cluster #5 Of 6), Eukaryotic Eukaryotes 21 0.77 Binding ≤ 10μM
    C0IX24-4-E Carbonic Anhydrase (cluster #4 Of 5), Eukaryotic Eukaryotes 132 0.69 Binding ≤ 10μM
    CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 780 0.61 Binding ≤ 10μM
    CAH12-8-E Carbonic Anhydrase XII (cluster #8 Of 9), Eukaryotic Eukaryotes 3 0.85 Binding ≤ 10μM
    CAH13-2-E Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic Eukaryotes 19 0.77 Binding ≤ 10μM
    CAH14-7-E Carbonic Anhydrase XIV (cluster #7 Of 8), Eukaryotic Eukaryotes 43 0.74 Binding ≤ 10μM
    CAH15-6-E Carbonic Anhydrase 15 (cluster #6 Of 6), Eukaryotic Eukaryotes 65 0.72 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 9 0.80 Binding ≤ 10μM
    CAH3-5-E Carbonic Anhydrase III (cluster #5 Of 6), Eukaryotic Eukaryotes 1 0.90 Binding ≤ 10μM
    CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 36 0.74 Binding ≤ 10μM
    CAH5A-2-E Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic Eukaryotes 65 0.72 Binding ≤ 10μM
    CAH5B-2-E Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic Eukaryotes 62 0.72 Binding ≤ 10μM
    CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 10 0.80 Binding ≤ 10μM
    CAH7-7-E Carbonic Anhydrase VII (cluster #7 Of 8), Eukaryotic Eukaryotes 2 0.87 Binding ≤ 10μM
    CAH9-10-E Carbonic Anhydrase IX (cluster #10 Of 11), Eukaryotic Eukaryotes 27 0.76 Binding ≤ 10μM
    CAH1-3-E Carbonic Anhydrase I (cluster #3 Of 3), Eukaryotic Eukaryotes 50 0.73 Functional ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.79 Functional ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 2), Eukaryotic Eukaryotes 36 0.74 Functional ≤ 10μM
    CAN-3-F Carbonic Anhydrase (cluster #3 Of 3), Fungal Fungi 119 0.69 Binding ≤ 10μM
    Q5AJ71-3-F Carbonic Anhydrase (cluster #3 Of 4), Fungal Fungi 484 0.63 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) -0.15 -5.18 -53.63 3 7 0 109 237.286 1 ↓
    Ref Reference (pH 7) -0.15 -4.78 -45.79 3 7 0 109 237.286 1 ↓
    Hi High (pH 8-9.5) -0.15 -3.64 -23.75 2 7 0 106 236.278 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

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

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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 3 0.60 Binding ≤ 10μM
    CAH12-8-E Carbonic Anhydrase XII (cluster #8 Of 9), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 21 0.54 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) 1.21 -2.6 -40.71 2 8 -1 134 398.265 4 ↓

    Analogs

    3978494
    3978494
    8681596
    8681596
    8681597
    8681597

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol 2-(3,4-Dihydroxyphenyl)chroman-3…

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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 2420 0.37 Binding ≤ 10μM
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 4720 0.36 Binding ≤ 10μM
    CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 7680 0.34 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 1840 0.38 Binding ≤ 10μM
    CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 3580 0.36 Binding ≤ 10μM
    CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 4900 0.35 Binding ≤ 10μM
    CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 4210 0.36 Binding ≤ 10μM
    CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 4020 0.36 Binding ≤ 10μM
    CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 4910 0.35 Binding ≤ 10μM
    CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 450 0.42 Binding ≤ 10μM
    CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 5030 0.35 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 2500 0.37 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) 1.37 -4.3 -13.35 5 6 0 110 290.271 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Catechin Catechin

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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 2420 0.37 Binding ≤ 10μM
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 4720 0.36 Binding ≤ 10μM
    CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 7680 0.34 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 1840 0.38 Binding ≤ 10μM
    CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 3580 0.36 Binding ≤ 10μM
    CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 4900 0.35 Binding ≤ 10μM
    CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 4210 0.36 Binding ≤ 10μM
    CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 4020 0.36 Binding ≤ 10μM
    CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 4910 0.35 Binding ≤ 10μM
    CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 450 0.42 Binding ≤ 10μM
    CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 5030 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) 1.37 -4.94 -11.51 5 6 0 110 290.271 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol 2-(3,4-Dihydroxyphenyl)chroman-3…

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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 2420 0.37 Binding ≤ 10μM
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 4720 0.36 Binding ≤ 10μM
    CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 7680 0.34 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 1840 0.38 Binding ≤ 10μM
    CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 3580 0.36 Binding ≤ 10μM
    CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 4900 0.35 Binding ≤ 10μM
    CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 4210 0.36 Binding ≤ 10μM
    CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 4020 0.36 Binding ≤ 10μM
    CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 4910 0.35 Binding ≤ 10μM
    CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 450 0.42 Binding ≤ 10μM
    CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 5030 0.35 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 5300 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) 1.37 -4.98 -12.32 5 6 0 110 290.271 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Epicatechin Epicatechin

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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 2420 0.37 Binding ≤ 10μM
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 4720 0.36 Binding ≤ 10μM
    CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 7680 0.34 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 1840 0.38 Binding ≤ 10μM
    CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 3580 0.36 Binding ≤ 10μM
    CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 4900 0.35 Binding ≤ 10μM
    CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 4210 0.36 Binding ≤ 10μM
    CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 4020 0.36 Binding ≤ 10μM
    CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 4910 0.35 Binding ≤ 10μM
    CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 450 0.42 Binding ≤ 10μM
    CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 5030 0.35 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 2000 0.38 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) 1.37 -4.31 -13.19 5 6 0 110 290.271 1 ↓

    Analogs

    1530622
    1530622
    1530619
    1530619

    Draw Identity 99% 90% 80% 70%

    Popular Name: Dorzolamide Dorzolamide

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH-1-A Carbonic Anhydrase (cluster #1 Of 2), Archaea Archaea 410 0.47 Binding ≤ 10μM
    CYNT-3-B Carbonic Anhydrase (cluster #3 Of 3), Bacterial Bacteria 99 0.52 Binding ≤ 10μM
    P96878-2-B PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #2 Of 2), Bacterial Bacteria 137 0.51 Binding ≤ 10μM
    Y1284-2-B Uncharacterized Protein Rv1284/MT1322 (cluster #2 Of 2), Bacterial Bacteria 744 0.45 Binding ≤ 10μM
    B5SU02-2-E Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic Eukaryotes 18 0.57 Binding ≤ 10μM
    C0IX24-1-E Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic Eukaryotes 113 0.51 Binding ≤ 10μM
    CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 500 0.46 Binding ≤ 10μM
    CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 4 0.62 Binding ≤ 10μM
    CAH13-2-E Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic Eukaryotes 18 0.57 Binding ≤ 10μM
    CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 27 0.56 Binding ≤ 10μM
    CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 61 0.53 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 9000 0.37 Binding ≤ 10μM
    CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 8000 0.38 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 45 0.54 Binding ≤ 10μM
    CAH5A-3-E Carbonic Anhydrase VA (cluster #3 Of 10), Eukaryotic Eukaryotes 42 0.54 Binding ≤ 10μM
    CAH5B-3-E Carbonic Anhydrase VB (cluster #3 Of 9), Eukaryotic Eukaryotes 33 0.55 Binding ≤ 10μM
    CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 10 0.59 Binding ≤ 10μM
    CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 4 0.62 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 52 0.54 Binding ≤ 10μM
    CAN-1-F Carbonic Anhydrase (cluster #1 Of 3), Fungal Fungi 110 0.51 Binding ≤ 10μM
    Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 9 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) -0.18 -2.47 -67.13 4 6 1 111 325.457 3 ↓
    Hi High (pH 8-9.5) -0.18 -2.98 -51.75 2 6 -1 104 323.441 3 ↓
    Mid Mid (pH 6-8) -0.18 -1.99 -75.56 3 6 0 108 324.449 3 ↓

    Analogs

    1530900
    1530900

    Draw Identity 99% 90% 80% 70%

    Popular Name: Brinzolamide Brinzolamide

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYNT-2-B Carbonic Anhydrase (cluster #2 Of 3), Bacterial Bacteria 127 0.42 Binding ≤ 10μM
    P96878-2-B PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #2 Of 2), Bacterial Bacteria 201 0.41 Binding ≤ 10μM
    Y1284-2-B Uncharacterized Protein Rv1284/MT1322 (cluster #2 Of 2), Bacterial Bacteria 839 0.37 Binding ≤ 10μM
    B5SU02-2-E Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic Eukaryotes 48 0.45 Binding ≤ 10μM
    C0IX24-1-E Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic Eukaryotes 169 0.41 Binding ≤ 10μM
    CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 450 0.39 Binding ≤ 10μM
    CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
    CAH13-2-E Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic Eukaryotes 10 0.49 Binding ≤ 10μM
    CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 24 0.46 Binding ≤ 10μM
    CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 61 0.44 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 9 0.49 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 45 0.45 Binding ≤ 10μM
    CAH5A-2-E Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic Eukaryotes 50 0.44 Binding ≤ 10μM
    CAH5B-2-E Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic Eukaryotes 30 0.46 Binding ≤ 10μM
    CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.55 Binding ≤ 10μM
    CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 47 0.45 Binding ≤ 10μM
    CAN-1-F Carbonic Anhydrase (cluster #1 Of 3), Fungal Fungi 114 0.42 Binding ≤ 10μM
    Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 3 0.52 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) 0.34 -2.86 -67.56 4 8 1 123 384.525 7 ↓
    Hi High (pH 8-9.5) 0.34 -3.86 -18.18 3 8 0 119 383.517 7 ↓
    Hi High (pH 8-9.5) 0.34 -3.38 -48.71 2 8 -1 116 382.509 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Nilotinib Nilotinib

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 42 0.26 Binding ≤ 10μM
    BCR-1-E Breakpoint Cluster Region Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 42 0.26 Binding ≤ 10μM
    CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 29 0.27 Binding ≤ 10μM
    CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 302 0.23 Binding ≤ 10μM
    CAH13-2-E Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic Eukaryotes 4665 0.19 Binding ≤ 10μM
    CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 223 0.24 Binding ≤ 10μM
    CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 79 0.25 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 4 0.30 Binding ≤ 10μM
    CAH3-5-E Carbonic Anhydrase III (cluster #5 Of 6), Eukaryotic Eukaryotes 443 0.23 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 446 0.23 Binding ≤ 10μM
    CAH5A-2-E Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic Eukaryotes 5485 0.19 Binding ≤ 10μM
    CAH6-2-E Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic Eukaryotes 461 0.23 Binding ≤ 10μM
    CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 99 0.25 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 42 0.26 Binding ≤ 10μM
    CSF1R-1-E Macrophage Colony-stimulating Factor 1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 677 0.22 Binding ≤ 10μM
    DDR1-1-E Epithelial Discoidin Domain-containing Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.30 Binding ≤ 10μM
    DDR2-1-E Discoidin Domain-containing Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.30 Binding ≤ 10μM
    KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 217 0.24 Binding ≤ 10μM
    PGFRA-1-E Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 71 0.26 Binding ≤ 10μM
    PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 71 0.26 Binding ≤ 10μM
    RAF1-1-E Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.21 Binding ≤ 10μM
    Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 7 0.29 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) 4.99 2.61 -18.18 2 8 0 97 529.526 7 ↓

    Analogs

    57008
    57008
    4214355
    4214355
    32251779
    32251779
    32251782
    32251782
    731
    731

    Draw Identity 99% 90% 80% 70%

    Popular Name: Sulpiride Sulpiride

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    And 22 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYNT-1-B Carbonic Anhydrase (cluster #1 Of 3), Bacterial Bacteria 266 0.40 Binding ≤ 10μM
    Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 2300 0.34 Binding ≤ 10μM
    B5SU02-2-E Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic Eukaryotes 430 0.39 Binding ≤ 10μM
    C0IX24-1-E Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic Eukaryotes 415 0.39 Binding ≤ 10μM
    CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 1200 0.36 Binding ≤ 10μM
    CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
    CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 73 0.43 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 40 0.45 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 40 0.45 Binding ≤ 10μM
    CAH5A-10-E Carbonic Anhydrase VA (cluster #10 Of 10), Eukaryotic Eukaryotes 174 0.41 Binding ≤ 10μM
    CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 18 0.47 Binding ≤ 10μM
    CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.55 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 31 0.46 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 46 0.45 Binding ≤ 10μM
    DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1600 0.35 Binding ≤ 10μM
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.49 Binding ≤ 10μM
    DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1600 0.35 Binding ≤ 10μM
    DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.35 Binding ≤ 10μM
    CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 3), Eukaryotic Eukaryotes 1200 0.36 Functional ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.45 Functional ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 2), Eukaryotic Eukaryotes 620 0.38 Functional ≤ 10μM
    DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 233 0.40 Functional ≤ 10μM
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 66 0.44 Functional ≤ 10μM
    DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 200 0.41 Binding ≤ 10μM
    DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 2700 0.34 Binding ≤ 10μM
    CAN-1-F Carbonic Anhydrase (cluster #1 Of 3), Fungal Fungi 124 0.42 Binding ≤ 10μM
    Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 760 0.37 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) 1.15 1.84 -45.9 4 7 1 103 342.441 6 ↓

    Analogs

    4214355
    4214355
    32251779
    32251779
    32251782
    32251782
    20229
    20229

    Draw Identity 99% 90% 80% 70%

    Popular Name: Sulpiride Sulpiride

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    And 35 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYNT-1-B Carbonic Anhydrase (cluster #1 Of 3), Bacterial Bacteria 266 0.40 Binding ≤ 10μM
    Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 2300 0.34 Binding ≤ 10μM
    B5SU02-2-E Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic Eukaryotes 430 0.39 Binding ≤ 10μM
    C0IX24-1-E Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic Eukaryotes 415 0.39 Binding ≤ 10μM
    CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 1200 0.36 Binding ≤ 10μM
    CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
    CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 73 0.43 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 40 0.45 Binding ≤ 10μM
    CAH5A-10-E Carbonic Anhydrase VA (cluster #10 Of 10), Eukaryotic Eukaryotes 174 0.41 Binding ≤ 10μM
    CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 18 0.47 Binding ≤ 10μM
    CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.55 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 46 0.45 Binding ≤ 10μM
    DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 210 0.41 Binding ≤ 10μM
    DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1600 0.35 Binding ≤ 10μM
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.49 Binding ≤ 10μM
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 88 0.43 Binding ≤ 10μM
    DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 210 0.41 Binding ≤ 10μM
    DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1600 0.35 Binding ≤ 10μM
    DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 210 0.41 Binding ≤ 10μM
    DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.35 Binding ≤ 10μM
    CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 3), Eukaryotic Eukaryotes 1200 0.36 Functional ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.45 Functional ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 2), Eukaryotic Eukaryotes 620 0.38 Functional ≤ 10μM
    DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
    DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 233 0.40 Functional ≤ 10μM
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 66 0.44 Functional ≤ 10μM
    DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 7 0.50 Binding ≤ 10μM
    DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 200 0.41 Binding ≤ 10μM
    CAN-1-F Carbonic Anhydrase (cluster #1 Of 3), Fungal Fungi 124 0.42 Binding ≤ 10μM
    Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 760 0.37 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) 1.15 2.65 -45.11 4 7 1 103 342.441 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-Amino-1,3,4-thiadiazole-2-sulfonamide 5-Amino-1,3,4-thiadiazole-2-sulf…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYNT-2-B Carbonic Anhydrase (cluster #2 Of 3), Bacterial Bacteria 2090 0.80 Binding ≤ 10μM
    B5SU02-5-E Alpha Carbonic Anhydrase (cluster #5 Of 6), Eukaryotic Eukaryotes 105 0.98 Binding ≤ 10μM
    C0IX24-4-E Carbonic Anhydrase (cluster #4 Of 5), Eukaryotic Eukaryotes 361 0.90 Binding ≤ 10μM
    CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 8600 0.71 Binding ≤ 10μM
    CAH12-8-E Carbonic Anhydrase XII (cluster #8 Of 9), Eukaryotic Eukaryotes 34 1.05 Binding ≤ 10μM
    CAH13-2-E Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic Eukaryotes 79 0.99 Binding ≤ 10μM
    CAH14-7-E Carbonic Anhydrase XIV (cluster #7 Of 8), Eukaryotic Eukaryotes 280 0.92 Binding ≤ 10μM
    CAH15-6-E Carbonic Anhydrase 15 (cluster #6 Of 6), Eukaryotic Eukaryotes 48 1.02 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 7400 0.72 Binding ≤ 10μM
    CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 540 0.88 Binding ≤ 10μM
    CAH5A-2-E Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic Eukaryotes 2300 0.79 Binding ≤ 10μM
    CAH5B-2-E Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic Eukaryotes 2150 0.79 Binding ≤ 10μM
    CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 798 0.85 Binding ≤ 10μM
    CAH7-7-E Carbonic Anhydrase VII (cluster #7 Of 8), Eukaryotic Eukaryotes 5 1.16 Binding ≤ 10μM
    CAH9-10-E Carbonic Anhydrase IX (cluster #10 Of 11), Eukaryotic Eukaryotes 41 1.03 Binding ≤ 10μM
    CAN-3-F Carbonic Anhydrase (cluster #3 Of 3), Fungal Fungi 447 0.89 Binding ≤ 10μM
    Q5AJ71-3-F Carbonic Anhydrase (cluster #3 Of 4), Fungal Fungi 832 0.85 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) -0.88 -5.22 -12.61 4 6 0 112 180.214 1 ↓
    Mid Mid (pH 6-8) -0.88 -4.74 -44.86 3 6 -1 109 179.206 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-Benzoylimino-3-methyl-delta(sup 4)-1,3,4-thiadiazoline-5-sulfonamide; 5-Benzoylimino-4-methyl-delta(sup 2)-1,3,4-thiadiazoline-2-sulfonamide; BRN 0296630; Benzamide, N-(4-methyl-2-sulfamoyl-delta(sup 2)-1,3,4-thiadiazolin-5-ylidene)-; LS-27263 2-Benzoylimino-3-methyl-delta(su…

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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 850 0.45 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 17 0.57 Binding ≤ 10μM
    CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 174 0.50 Binding ≤ 10μM
    CAH5A-2-E Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic Eukaryotes 83 0.52 Binding ≤ 10μM
    CAH5B-2-E Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic Eukaryotes 83 0.52 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 -1.07 -13.76 2 7 0 107 298.349 2 ↓
    Mid Mid (pH 6-8) 1.52 -0.96 -21.71 2 7 0 106 298.349 2 ↓
    Mid Mid (pH 6-8) 1.52 -0.42 -24.61 2 7 0 106 298.349 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: LS-25666 LS-25666

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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 0.47 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 2 0.68 Binding ≤ 10μM
    CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 21 0.60 Binding ≤ 10μM
    CAH5A-2-E Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic Eukaryotes 76 0.55 Binding ≤ 10μM
    CAH5B-2-E Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic Eukaryotes 76 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) 0.53 -1.01 -17.47 3 7 0 115 284.322 3 ↓
    Mid Mid (pH 6-8) 0.53 -0.52 -49.88 2 7 -1 113 283.314 3 ↓

    Analogs

    4528861
    4528861

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-chloro-3-sulfamoyl-benzoyl)amino-2-phenyl-acetic 2-(4-chloro-3-sulfamoyl-benzoyl)…

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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 105 0.41 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 160 0.40 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 240 0.39 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) 1.26 3.05 -61.4 3 7 -1 129 367.79 5 ↓

    Analogs

    4528859
    4528859

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-chloro-3-sulfamoyl-benzoyl)amino-2-phenyl-acetic 2-(4-chloro-3-sulfamoyl-benzoyl)…

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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 105 0.41 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 160 0.40 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 240 0.39 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) 1.26 3.13 -62.24 3 7 -1 129 367.79 5 ↓

    Analogs

    35796286
    35796286
    38214769
    38214769

    Draw Identity 99% 90% 80% 70%

    Popular Name: Furosemide Furosemide

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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 62 0.48 Binding ≤ 10μM
    CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 261 0.44 Binding ≤ 10μM
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 550 0.42 Binding ≤ 10μM
    CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 52 0.49 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 65 0.48 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 564 0.42 Binding ≤ 10μM
    CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 499 0.42 Binding ≤ 10μM
    CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 322 0.43 Binding ≤ 10μM
    CAH6-7-E Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic Eukaryotes 245 0.44 Binding ≤ 10μM
    CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 513 0.42 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 420 0.43 Binding ≤ 10μM
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3760 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) 1.77 1.53 -50.99 3 7 -1 125 329.741 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC004469 DNC004469

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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 70 0.72 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 9 0.80 Binding ≤ 10μM
    CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 19 0.77 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) 0.40 -2.84 -31.27 5 5 1 100 230.294 1 ↓
    Hi High (pH 8-9.5) 0.40 -2.35 -28.25 4 5 0 98 229.286 1 ↓
    Hi High (pH 8-9.5) 0.40 -2.77 -51.49 3 5 -1 97 228.278 1 ↓

    Analogs

    643114
    643114
    3644963
    3644963
    3644965
    3644965

    Draw Identity 99% 90% 80% 70%

    Popular Name: Indapamide Indapamide

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    And 26 More

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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 10000 0.29 Binding ≤ 10μM
    CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 10 0.47 Binding ≤ 10μM
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 13 0.46 Binding ≤ 10μM
    CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 4950 0.31 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 300 0.38 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 213 0.39 Binding ≤ 10μM
    CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 890 0.35 Binding ≤ 10μM
    CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 274 0.38 Binding ≤ 10μM
    CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 1606 0.34 Binding ≤ 10μM
    CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 300 0.38 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 36 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) 2.46 3.92 -19.14 3 6 0 93 365.842 3 ↓

    Analogs

    3644963
    3644963
    3644965
    3644965
    601305
    601305

    Draw Identity 99% 90% 80% 70%

    Popular Name: Indapamide Indapamide

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    And 26 More

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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 10000 0.29 Binding ≤ 10μM
    CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 10 0.47 Binding ≤ 10μM
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 13 0.46 Binding ≤ 10μM
    CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 4950 0.31 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 300 0.38 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 213 0.39 Binding ≤ 10μM
    CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 890 0.35 Binding ≤ 10μM
    CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 274 0.38 Binding ≤ 10μM
    CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 1606 0.34 Binding ≤ 10μM
    CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 300 0.38 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 36 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) 2.46 3.93 -19.38 3 6 0 93 365.842 3 ↓

    Analogs

    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
    CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 8100 0.29 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 51 0.41 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 1070 0.33 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) 3.44 4.27 -17.66 3 5 0 89 394.905 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide (1S)-6,7-dimethoxy-1-phenyl-3,4-…

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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 8980 0.29 Binding ≤ 10μM
    CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 3860 0.32 Binding ≤ 10μM
    CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 8440 0.30 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) 1.89 3.28 -13.57 2 6 0 82 348.424 4 ↓
    Mid Mid (pH 6-8) 1.89 3.76 -46.51 1 6 -1 79 347.416 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide (1R)-6,7-dimethoxy-1-phenyl-3,4-…

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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 8980 0.29 Binding ≤ 10μM
    CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 3860 0.32 Binding ≤ 10μM
    CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 8440 0.30 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) 1.89 3.51 -12.86 2 6 0 82 348.424 4 ↓
    Mid Mid (pH 6-8) 1.89 3.88 -42.85 1 6 -1 79 347.416 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(2-amino-3-cyano-pyrrolo[3,2-b]quinoxalin-1-yl)benzenesulfonamide 3-(2-amino-3-cyano-pyrrolo[3,2-b…

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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
    CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 8350 0.27 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 5 0.45 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 300 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) 1.76 3.24 -21.95 4 8 0 141 364.39 2 ↓
    Lo Low (pH 4.5-6) 1.76 3.62 -36.77 5 8 1 142 365.398 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1,3,4-Thiadiazole-2-sulfonamide, 4,5-dihydro-5-imino-4-methyl- (9CI) 1,3,4-Thiadiazole-2-sulfonamide,…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYNT-2-B Carbonic Anhydrase (cluster #2 Of 3), Bacterial Bacteria 2380 0.72 Binding ≤ 10μM
    B5SU02-5-E Alpha Carbonic Anhydrase (cluster #5 Of 6), Eukaryotic Eukaryotes 92 0.90 Binding ≤ 10μM
    C0IX24-4-E Carbonic Anhydrase (cluster #4 Of 5), Eukaryotic Eukaryotes 357 0.82 Binding ≤ 10μM
    CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 9300 0.64 Binding ≤ 10μM
    CAH12-8-E Carbonic Anhydrase XII (cluster #8 Of 9), Eukaryotic Eukaryotes 4 1.07 Binding ≤ 10μM
    CAH14-7-E Carbonic Anhydrase XIV (cluster #7 Of 8), Eukaryotic Eukaryotes 245 0.84 Binding ≤ 10μM
    CAH15-6-E Carbonic Anhydrase 15 (cluster #6 Of 6), Eukaryotic Eukaryotes 49 0.93 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 19 0.98 Binding ≤ 10μM
    CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 355 0.82 Binding ≤ 10μM
    CAH5A-2-E Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic Eukaryotes 2160 0.72 Binding ≤ 10μM
    CAH5B-2-E Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic Eukaryotes 2075 0.72 Binding ≤ 10μM
    CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 740 0.78 Binding ≤ 10μM
    CAH7-7-E Carbonic Anhydrase VII (cluster #7 Of 8), Eukaryotic Eukaryotes 4 1.07 Binding ≤ 10μM
    CAH9-10-E Carbonic Anhydrase IX (cluster #10 Of 11), Eukaryotic Eukaryotes 30 0.96 Binding ≤ 10μM
    CAN-3-F Carbonic Anhydrase (cluster #3 Of 3), Fungal Fungi 360 0.82 Binding ≤ 10μM
    Q5AJ71-3-F Carbonic Anhydrase (cluster #3 Of 4), Fungal Fungi 19 0.98 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
    Mid Mid (pH 6-8) -1.32 -4.01 -9.54 3 6 0 102 194.241 1 ↓
    Mid Mid (pH 6-8) -1.32 -4 -10.43 3 6 0 102 194.241 1 ↓
    Mid Mid (pH 6-8) -4.44 -3.84 -39.75 4 6 1 103 195.249 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1,3,4-Thiadiazole-2-sulfonamide, 4,5-dihydro-5-imino-4-methyl- (9CI) 1,3,4-Thiadiazole-2-sulfonamide,…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYNT-2-B Carbonic Anhydrase (cluster #2 Of 3), Bacterial Bacteria 2380 0.72 Binding ≤ 10μM
    B5SU02-5-E Alpha Carbonic Anhydrase (cluster #5 Of 6), Eukaryotic Eukaryotes 92 0.90 Binding ≤ 10μM
    C0IX24-4-E Carbonic Anhydrase (cluster #4 Of 5), Eukaryotic Eukaryotes 357 0.82 Binding ≤ 10μM
    CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 9300 0.64 Binding ≤ 10μM
    CAH12-8-E Carbonic Anhydrase XII (cluster #8 Of 9), Eukaryotic Eukaryotes 4 1.07 Binding ≤ 10μM
    CAH14-7-E Carbonic Anhydrase XIV (cluster #7 Of 8), Eukaryotic Eukaryotes 245 0.84 Binding ≤ 10μM
    CAH15-6-E Carbonic Anhydrase 15 (cluster #6 Of 6), Eukaryotic Eukaryotes 49 0.93 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 19 0.98 Binding ≤ 10μM
    CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 355 0.82 Binding ≤ 10μM
    CAH5A-2-E Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic Eukaryotes 2160 0.72 Binding ≤ 10μM
    CAH5B-2-E Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic Eukaryotes 2075 0.72 Binding ≤ 10μM
    CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 740 0.78 Binding ≤ 10μM
    CAH7-7-E Carbonic Anhydrase VII (cluster #7 Of 8), Eukaryotic Eukaryotes 4 1.07 Binding ≤ 10μM
    CAH9-10-E Carbonic Anhydrase IX (cluster #10 Of 11), Eukaryotic Eukaryotes 30 0.96 Binding ≤ 10μM
    CAN-3-F Carbonic Anhydrase (cluster #3 Of 3), Fungal Fungi 360 0.82 Binding ≤ 10μM
    Q5AJ71-3-F Carbonic Anhydrase (cluster #3 Of 4), Fungal Fungi 19 0.98 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

    Analogs

    32003015
    32003015
    32003247
    32003247
    41661873
    41661873

    Draw Identity 99% 90% 80% 70%

    Popular Name: Diflunisal Diflunisal

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    And 19 More

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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 8450 0.39 Binding ≤ 10μM
    CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 9370 0.39 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) 3.90 6.81 -48.33 1 3 -1 60 249.192 2 ↓

    Analogs

    38413756
    38413756

    Draw Identity 99% 90% 80% 70%

    Popular Name: Imatinib Imatinib

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    And 43 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    A1Z199-1-E BCR/ABL P210 Fusion Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 750 0.23 Binding ≤ 10μM
    ABCG2-2-E ATP-binding Cassette Sub-family G Member 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 4898 0.20 Binding ≤ 10μM
    ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.30 Binding ≤ 10μM
    ABL2-1-E Tyrosine-protein Kinase ABL2 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.31 Binding ≤ 10μM
    BCR-1-E Breakpoint Cluster Region Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 473 0.24 Binding ≤ 10μM
    BLK-1-E Tyrosine-protein Kinase BLK (cluster #1 Of 1), Eukaryotic Eukaryotes 520 0.24 Binding ≤ 10μM
    BRAF-1-E Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic Eukaryotes 3300 0.21 Binding ≤ 10μM
    CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 32 0.28 Binding ≤ 10μM
    CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 980 0.23 Binding ≤ 10μM
    CAH13-2-E Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic Eukaryotes 7450 0.19 Binding ≤ 10μM
    CAH14-8-E Carbonic Anhydrase XIV (cluster #8 Of 8), Eukaryotic Eukaryotes 468 0.24 Binding ≤ 10μM
    CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 78 0.27 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 30 0.28 Binding ≤ 10μM
    CAH3-1-E Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic Eukaryotes 528 0.24 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 4553 0.20 Binding ≤ 10μM
    CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 392 0.24 Binding ≤ 10μM
    CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 109 0.26 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 76 0.27 Binding ≤ 10μM
    CDK19-1-E Cell Division Cycle 2-like Protein Kinase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 5500 0.20 Binding ≤ 10μM
    CLK1-2-E Dual Specificty Protein Kinase CLK1 (cluster #2 Of 2), Eukaryotic Eukaryotes 4500 0.20 Binding ≤ 10μM
    CLK4-1-E Dual Specificity Protein Kinase CLK4 (cluster #1 Of 2), Eukaryotic Eukaryotes 4200 0.20 Binding ≤ 10μM
    CSF1R-1-E Macrophage Colony-stimulating Factor 1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 960 0.23 Binding ≤ 10μM
    DDR1-1-E Epithelial Discoidin Domain-containing Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 43 0.28 Binding ≤ 10μM
    DDR2-1-E Discoidin Domain-containing Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 15 0.30 Binding ≤ 10μM
    EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 7600 0.19 Binding ≤ 10μM
    EPHA8-1-E Ephrin Type-A Receptor 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 2100 0.21 Binding ≤ 10μM
    FGR-1-E Tyrosine-protein Kinase FGR (cluster #1 Of 2), Eukaryotic Eukaryotes 2400 0.21 Binding ≤ 10μM
    FRK-1-E Tyrosine-protein Kinase FRK (cluster #1 Of 1), Eukaryotic Eukaryotes 3500 0.21 Binding ≤ 10μM
    FYN-1-E Tyrosine-protein Kinase FYN (cluster #1 Of 5), Eukaryotic Eukaryotes 5500 0.20 Binding ≤ 10μM
    GAK-1-E Serine/threonine-protein Kinase GAK (cluster #1 Of 2), Eukaryotic Eukaryotes 3600 0.21 Binding ≤ 10μM
    KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 97 0.27 Binding ≤ 10μM
    KSYK-1-E Tyrosine-protein Kinase SYK (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.20 Binding ≤ 10μM
    LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 62 0.27 Binding ≤ 10μM
    LYN-1-E Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.25 Binding ≤ 10μM
    MELK-1-E Maternal Embryonic Leucine Zipper Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.22 Binding ≤ 10μM
    MK08-1-E Mitogen-activated Protein Kinase 8 (cluster #1 Of 5), Eukaryotic Eukaryotes 5000 0.20 Binding ≤ 10μM
    MK09-1-E C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 5200 0.20 Binding ≤ 10μM
    MK10-1-E C-Jun N-terminal Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.21 Binding ≤ 10μM
    MLTK-1-E Mixed Lineage Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 2600 0.21 Binding ≤ 10μM
    PGFRA-1-E Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.27 Binding ≤ 10μM
    PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 72 0.27 Binding ≤ 10μM
    PLK4-1-E Serine/threonine-protein Kinase PLK4 (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.19 Binding ≤ 10μM
    RAF1-1-E Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.22 Binding ≤ 10μM
    ST17A-1-E Serine/threonine-protein Kinase 17A (cluster #1 Of 2), Eukaryotic Eukaryotes 5300 0.20 Binding ≤ 10μM
    TNI3K-1-E Serine/threonine-protein Kinase TNNI3K (cluster #1 Of 1), Eukaryotic Eukaryotes 4300 0.20 Binding ≤ 10μM
    ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.27 Functional ≤ 10μM
    BCR-1-E Breakpoint Cluster Region Protein (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.27 Functional ≤ 10μM
    KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.20 Functional ≤ 10μM
    PGFRA-1-E Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 96 0.27 Functional ≤ 10μM
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 9000 0.19 Functional ≤ 10μM
    Z80036-1-O BaF3 (IL-3-dependent Pro-B-cells) (cluster #1 Of 3), Other Other 9100 0.19 Functional ≤ 10μM
    Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 60 0.27 Functional ≤ 10μM
    Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 6 0.31 Functional ≤ 10μM
    Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 10000 0.19 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) 3.89 13.15 -49.4 3 8 1 87 494.623 7 ↓
    Mid Mid (pH 6-8) 3.89 13.03 -52.36 3 8 1 87 494.623 7 ↓
    Mid Mid (pH 6-8) 3.89 10.78 -14.7 2 8 0 86 493.615 7 ↓

    Analogs

    3831448
    3831448
    4016718
    4016718
    5339605
    5339605
    8552019
    8552019
    14984516
    14984516

    Draw Identity 99% 90% 80% 70%

    Popular Name: Silymarin Silymarin

    Find On: PubMed — Wikipedia — Google

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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 1490 0.23 Binding ≤ 10μM
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 9050 0.20 Binding ≤ 10μM
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 4820 0.21 Binding ≤ 10μM
    CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 650 0.25 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 2510 0.22 Binding ≤ 10μM
    CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 6430 0.21 Binding ≤ 10μM
    CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 8960 0.20 Binding ≤ 10μM
    CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 4080 0.22 Binding ≤ 10μM
    CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 4560 0.21 Binding ≤ 10μM
    CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 9700 0.20 Binding ≤ 10μM
    CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 4710 0.21 Binding ≤ 10μM
    MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 6800 0.21 Binding ≤ 10μM
    CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 5000 0.21 ADME/T ≤ 10μM
    Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 9990 0.20 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) 1.47 -8.69 -16.42 5 10 0 155 482.441 4 ↓

    Analogs

    4016718
    4016718
    5339605
    5339605
    8552019
    8552019
    17044428
    17044428
    17044430
    17044430

    Draw Identity 99% 90% 80% 70%

    Popular Name: Silybin [22888-70-6]; (Silymarin) Silybin [22888-70-6]; (Silymarin)

    Find On: PubMed — Wikipedia — Google

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    Activity (Go SEA)

    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 1490 0.23 Binding ≤ 10μM
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 9050 0.20 Binding ≤ 10μM
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 4820 0.21 Binding ≤ 10μM
    CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 650 0.25 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 2510 0.22 Binding ≤ 10μM
    CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 6430 0.21 Binding ≤ 10μM
    CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 8960 0.20 Binding ≤ 10μM
    CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 4080 0.22 Binding ≤ 10μM
    CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 4560 0.21 Binding ≤ 10μM
    CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 9700 0.20 Binding ≤ 10μM
    CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 4710 0.21 Binding ≤ 10μM
    MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 6800 0.21 Binding ≤ 10μM
    CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 5000 0.21 ADME/T ≤ 10μM
    Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 9990 0.20 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) 1.47 -8.74 -16.51 5 10 0 155 482.441 4 ↓

    Analogs

    4016718
    4016718
    5339605
    5339605
    8552019
    8552019
    17044428
    17044428
    17044430
    17044430

    Draw Identity 99% 90% 80% 70%

    Popular Name: Silibinin Silibinin

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 16 More

    Activity (Go SEA)

    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 1490 0.23 Binding ≤ 10μM
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 9050 0.20 Binding ≤ 10μM
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 4820 0.21 Binding ≤ 10μM
    CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 650 0.25 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 2510 0.22 Binding ≤ 10μM
    CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 6430 0.21 Binding ≤ 10μM
    CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 8960 0.20 Binding ≤ 10μM
    CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 4080 0.22 Binding ≤ 10μM
    CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 4560 0.21 Binding ≤ 10μM
    CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 9700 0.20 Binding ≤ 10μM
    CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 4710 0.21 Binding ≤ 10μM
    MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 6800 0.21 Binding ≤ 10μM
    CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 5000 0.21 ADME/T ≤ 10μM
    Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 9990 0.20 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) 1.47 -1.32 -16.67 5 10 0 155 482.441 4 ↓
    Hi High (pH 8-9.5) 1.47 -0.33 -56.57 4 10 -1 158 481.433 4 ↓

    Analogs

    1530850
    1530850
    1554609
    1554609

    Draw Identity 99% 90% 80% 70%

    Popular Name: Silybin Silybin

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    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 1490 0.23 Binding ≤ 10μM
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 9050 0.20 Binding ≤ 10μM
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 4820 0.21 Binding ≤ 10μM
    CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 650 0.25 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 2510 0.22 Binding ≤ 10μM
    CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 6430 0.21 Binding ≤ 10μM
    CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 8960 0.20 Binding ≤ 10μM
    CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 4080 0.22 Binding ≤ 10μM
    CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 4560 0.21 Binding ≤ 10μM
    CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 9700 0.20 Binding ≤ 10μM
    CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 4710 0.21 Binding ≤ 10μM
    MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 6800 0.21 Binding ≤ 10μM
    CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 5000 0.21 ADME/T ≤ 10μM
    Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 9990 0.20 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) 1.47 -1.49 -26.41 5 10 0 155 482.441 4 ↓
    Hi High (pH 8-9.5) 1.47 -0.48 -66.96 4 10 -1 158 481.433 4 ↓

    Parameters Provided:

    target.name = CAH1-1-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'CAH1-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?target.name=CAH1-1-E&target.type=B10&filter.purchasability=purchasable

    Embed Link to Results

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