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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: 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

    4482687
    4482687

    Draw Identity 99% 90% 80% 70%

    Popular Name: Caffeic acid Caffeic 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 2380 0.61 Binding ≤ 10μM
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 9060 0.54 Binding ≤ 10μM
    CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 8710 0.54 Binding ≤ 10μM
    CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 1610 0.62 Binding ≤ 10μM
    CAH3-1-E Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic Eukaryotes 10000 0.54 Binding ≤ 10μM
    CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 6490 0.56 Binding ≤ 10μM
    CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 9080 0.54 Binding ≤ 10μM
    CAH6-2-E Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic Eukaryotes 7330 0.55 Binding ≤ 10μM
    CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 6420 0.56 Binding ≤ 10μM
    CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 7870 0.55 Binding ≤ 10μM
    LOX1-1-E Seed Lipoxygenase-1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3000 0.59 Binding ≤ 10μM
    O49150-1-E 5-lipoxygenase (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.58 Binding ≤ 10μM
    PTN1-1-E Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic Eukaryotes 3060 0.59 Binding ≤ 10μM
    Z100766-1-O Radical Scavenging Activity (cluster #1 Of 2), Other Other 2900 0.60 Functional ≤ 10μM
    Z50185-2-O Staphylococcus Aureus (cluster #2 Of 4), Other Other 2780 0.60 Functional ≤ 10μM
    Z50186-1-O Staphylococcus Epidermidis (cluster #1 Of 2), Other Other 2780 0.60 Functional ≤ 10μM
    Z50594-8-O Mus Musculus (cluster #8 Of 9), Other Other 190 0.72 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) 0.94 1.43 -49.59 2 4 -1 81 179.151 2 ↓

    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

    Draw Identity 99% 90% 80% 70%

    Popular Name: STX-64 STX-64

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-12-E Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic Eukaryotes 3450 0.36 Binding ≤ 10μM
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 12 0.53 Binding ≤ 10μM
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 1050 0.40 Binding ≤ 10μM
    CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 755 0.41 Binding ≤ 10μM
    CAH2-15-E Carbonic Anhydrase II (cluster #15 Of 15), Eukaryotic Eukaryotes 21 0.51 Binding ≤ 10μM
    CAH4-14-E Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic Eukaryotes 24 0.51 Binding ≤ 10μM
    CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 765 0.41 Binding ≤ 10μM
    CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 720 0.41 Binding ≤ 10μM
    CAH6-8-E Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic Eukaryotes 653 0.41 Binding ≤ 10μM
    CAH7-8-E Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic Eukaryotes 23 0.51 Binding ≤ 10μM
    CAH9-11-E Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic Eukaryotes 34 0.50 Binding ≤ 10μM
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 300 0.43 Binding ≤ 10μM
    STS-1-E Steryl-sulfatase Precursor (cluster #1 Of 2), Eukaryotic Eukaryotes 8 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) 2.42 -4.16 -15.28 2 6 0 99 309.343 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Gallic acid Gallic 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 3200 0.64 Binding ≤ 10μM
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 7780 0.60 Binding ≤ 10μM
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 9860 0.58 Binding ≤ 10μM
    CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 7030 0.60 Binding ≤ 10μM
    CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 2250 0.66 Binding ≤ 10μM
    CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 7490 0.60 Binding ≤ 10μM
    CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 9800 0.58 Binding ≤ 10μM
    CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 4080 0.63 Binding ≤ 10μM
    CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 9970 0.58 Binding ≤ 10μM
    CAH6-2-E Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic Eukaryotes 6130 0.61 Binding ≤ 10μM
    CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 6070 0.61 Binding ≤ 10μM
    CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 6990 0.60 Binding ≤ 10μM
    Q2PCB5-2-E Carbonic Anhydrase (cluster #2 Of 2), Eukaryotic Eukaryotes 4130 0.63 Binding ≤ 10μM
    Z100766-1-O Radical Scavenging Activity (cluster #1 Of 2), Other Other 7300 0.60 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) 0.59 -2.02 -47.55 3 5 -1 101 169.112 1 ↓

    Analogs

    44201201
    44201201
    44201202
    44201202

    Draw Identity 99% 90% 80% 70%

    Popular Name: Ferulic acid Ferulic 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 2890 0.55 Binding ≤ 10μM
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 9780 0.50 Binding ≤ 10μM
    CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 9430 0.50 Binding ≤ 10μM
    CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 2400 0.56 Binding ≤ 10μM
    CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 7040 0.52 Binding ≤ 10μM
    CAH6-8-E Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic Eukaryotes 8450 0.51 Binding ≤ 10μM
    CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 7410 0.51 Binding ≤ 10μM
    CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 9870 0.50 Binding ≤ 10μM
    Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 200 0.67 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) 1.25 3.5 -48.23 1 4 -1 70 193.178 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-Hydroxybenzoic acid 4-Hydroxybenzoic 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 7610 0.72 Binding ≤ 10μM
    CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 9800 0.70 Binding ≤ 10μM
    CAH12-9-E Carbonic Anhydrase XII (cluster #9 Of 9), Eukaryotic Eukaryotes 6270 0.73 Binding ≤ 10μM
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 7790 0.72 Binding ≤ 10μM
    CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 6160 0.73 Binding ≤ 10μM
    CAH15-1-E Carbonic Anhydrase 15 (cluster #1 Of 6), Eukaryotic Eukaryotes 9320 0.70 Binding ≤ 10μM
    CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 870 0.85 Binding ≤ 10μM
    CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 7280 0.72 Binding ≤ 10μM
    CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 6610 0.73 Binding ≤ 10μM
    CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 7780 0.72 Binding ≤ 10μM
    CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 9200 0.71 Binding ≤ 10μM
    CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 7130 0.72 Binding ≤ 10μM
    CAH6-2-E Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic Eukaryotes 5700 0.73 Binding ≤ 10μM
    CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 4080 0.75 Binding ≤ 10μM
    CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 3730 0.76 Binding ≤ 10μM
    Q2PCB5-2-E Carbonic Anhydrase (cluster #2 Of 2), Eukaryotic Eukaryotes 8460 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) 1.37 2.22 -47.43 1 3 -1 60 137.114 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 7-Methoxycoumarin 7-Methoxycoumarin

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-12-E Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic Eukaryotes 5900 0.56 Binding ≤ 10μM
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 9700 0.54 Binding ≤ 10μM
    CAH13-7-E Carbonic Anhydrase XIII (cluster #7 Of 7), Eukaryotic Eukaryotes 8900 0.54 Binding ≤ 10μM
    CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 9000 0.54 Binding ≤ 10μM
    CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 8400 0.55 Binding ≤ 10μM
    CAH4-14-E Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic Eukaryotes 8300 0.55 Binding ≤ 10μM
    CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 5100 0.57 Binding ≤ 10μM
    CAH6-8-E Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic Eukaryotes 5500 0.57 Binding ≤ 10μM
    CAH7-8-E Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic Eukaryotes 2400 0.61 Binding ≤ 10μM
    CAH9-11-E Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic Eukaryotes 9800 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) 2.05 5.3 -12.96 0 3 0 39 176.171 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Quercetin Quercetin

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AMPC-2-B Beta-lactamase (cluster #2 Of 6), Bacterial Bacteria 4000 0.34 Binding ≤ 10μM
    AMPH-2-B Penicillin-binding Protein AmpH (cluster #2 Of 2), Bacterial Bacteria 4000 0.34 Binding ≤ 10μM
    MDH-1-B Malate Dehydrogenase (cluster #1 Of 1), Bacterial Bacteria 6000 0.33 Binding ≤ 10μM
    NANH-1-B Sialidase (cluster #1 Of 1), Bacterial Bacteria 9800 0.32 Binding ≤ 10μM
    5NTD-1-E 5'-nucleotidase (cluster #1 Of 1), Eukaryotic Eukaryotes 45 0.47 Binding ≤ 10μM
    AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 2470 0.36 Binding ≤ 10μM
    AA2AR-3-E Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 6990 0.33 Binding ≤ 10μM
    ABCG2-1-E ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7600 0.33 Binding ≤ 10μM
    AK1A1-1-E Aldehyde Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 2320 0.36 Binding ≤ 10μM
    AK1CL-1-E Aldo-keto Reductase Family 1 Member C21 (cluster #1 Of 1), Eukaryotic Eukaryotes 6900 0.33 Binding ≤ 10μM
    ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 2850 0.35 Binding ≤ 10μM
    AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 10 0.51 Binding ≤ 10μM
    CAH1-12-E Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic Eukaryotes 2680 0.35 Binding ≤ 10μM
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 9390 0.32 Binding ≤ 10μM
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 9030 0.32 Binding ≤ 10μM
    CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 5410 0.34 Binding ≤ 10μM
    CAH2-15-E Carbonic Anhydrase II (cluster #15 Of 15), Eukaryotic Eukaryotes 2540 0.36 Binding ≤ 10μM
    CAH3-6-E Carbonic Anhydrase III (cluster #6 Of 6), Eukaryotic Eukaryotes 8100 0.32 Binding ≤ 10μM
    CAH4-14-E Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic Eukaryotes 7890 0.32 Binding ≤ 10μM
    CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 6810 0.33 Binding ≤ 10μM
    CAH6-8-E Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic Eukaryotes 6170 0.33 Binding ≤ 10μM
    CAH7-8-E Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic Eukaryotes 4840 0.34 Binding ≤ 10μM
    CAH9-11-E Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic Eukaryotes 7000 0.33 Binding ≤ 10μM
    CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 450 0.40 Binding ≤ 10μM
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 12 0.50 Binding ≤ 10μM
    CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 77 0.45 Binding ≤ 10μM
    CSK21-2-E Casein Kinase II Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 850 0.39 Binding ≤ 10μM
    CSK2B-3-E Casein Kinase II Beta (cluster #3 Of 3), Eukaryotic Eukaryotes 850 0.39 Binding ≤ 10μM
    DHB2-1-E Estradiol 17-beta-dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1540 0.37 Binding ≤ 10μM
    DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.52 Binding ≤ 10μM
    EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic Eukaryotes 900 0.38 Binding ≤ 10μM
    GSK3A-1-E Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 2100 0.36 Binding ≤ 10μM
    GSK3B-7-E Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic Eukaryotes 2100 0.36 Binding ≤ 10μM
    LGUL-2-E Glyoxalase I (cluster #2 Of 2), Eukaryotic Eukaryotes 3200 0.35 Binding ≤ 10μM
    LOX12-2-E Arachidonate 12-lipoxygenase (cluster #2 Of 4), Eukaryotic Eukaryotes 440 0.40 Binding ≤ 10μM
    LOX15-1-E Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic Eukaryotes 2200 0.36 Binding ≤ 10μM
    LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 500 0.40 Binding ≤ 10μM
    MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.36 Binding ≤ 10μM
    NOX4-1-E NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 680 0.39 Binding ≤ 10μM
    P85A-2-E PI3-kinase P85-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3800 0.34 Binding ≤ 10μM
    P85B-2-E PI3-kinase P85-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3800 0.34 Binding ≤ 10μM
    PA21B-2-E Phospholipase A2 Group 1B (cluster #2 Of 3), Eukaryotic Eukaryotes 2000 0.36 Binding ≤ 10μM
    PIM1-1-E Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic Eukaryotes 43 0.47 Binding ≤ 10μM
    PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3800 0.34 Binding ≤ 10μM
    PK3CB-1-E PI3-kinase P110-beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 0.34 Binding ≤ 10μM
    PK3CD-1-E PI3-kinase P110-delta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 0.34 Binding ≤ 10μM
    PK3CG-1-E PI3-kinase P110-gamma Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 3800 0.34 Binding ≤ 10μM
    Q965D5-1-E Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 473 0.40 Binding ≤ 10μM
    Q965D6-1-E 3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 5400 0.34 Binding ≤ 10μM
    Q965D7-2-E Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic Eukaryotes 1500 0.37 Binding ≤ 10μM
    TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 7100 0.33 Binding ≤ 10μM
    XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 1200 0.38 Binding ≤ 10μM
    LOX5-6-E Arachidonate 5-lipoxygenase (cluster #6 Of 7), Eukaryotic Eukaryotes 10000 0.32 Functional ≤ 10μM
    CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 660 0.39 ADME/T ≤ 10μM
    CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 4097 0.34 ADME/T ≤ 10μM
    CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 23 0.49 ADME/T ≤ 10μM
    Z102178-2-O Liver Microsomes (cluster #2 Of 2), Other Other 7500 0.33 Functional ≤ 10μM
    Z102342-1-O Liver (cluster #1 Of 1), Other Other 6000 0.33 Functional ≤ 10μM
    Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 8900 0.32 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 8500 0.32 Functional ≤ 10μM
    Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 9600 0.32 Functional ≤ 10μM
    Z81000-1-O HT-22 (Hippocampal Cells) (cluster #1 Of 1), Other Other 2980 0.35 Functional ≤ 10μM
    Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 5000 0.34 Functional ≤ 10μM
    R1AB-1-V Replicase Polyprotein 1ab (cluster #1 Of 1), Viral Viruses 8100 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) 1.68 -2.9 -13.58 5 7 0 131 302.238 1 ↓
    Mid Mid (pH 6-8) 1.94 -2.61 -43.8 4 7 -1 134 301.23 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 8-methoxy-2-oxo-2H-chromene-3-carboxylic acid 8-methoxy-2-oxo-2H-chromene-3-ca…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-12-E Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic Eukaryotes 66 0.63 Binding ≤ 10μM
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 5600 0.46 Binding ≤ 10μM
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 6600 0.45 Binding ≤ 10μM
    CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 48 0.64 Binding ≤ 10μM
    CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 6400 0.45 Binding ≤ 10μM
    CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 4700 0.47 Binding ≤ 10μM
    CAH9-11-E Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic Eukaryotes 5400 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) 1.52 5.73 -63.34 0 5 -1 80 219.172 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-methoxy-2-oxo-2H-chromene-3-carboxylic acid 6-methoxy-2-oxo-2H-chromene-3-ca…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-12-E Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic Eukaryotes 59 0.63 Binding ≤ 10μM
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 6800 0.45 Binding ≤ 10μM
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 8100 0.45 Binding ≤ 10μM
    CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 3200 0.48 Binding ≤ 10μM
    CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 7200 0.45 Binding ≤ 10μM
    CAH3-6-E Carbonic Anhydrase III (cluster #6 Of 6), Eukaryotic Eukaryotes 9000 0.44 Binding ≤ 10μM
    CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 3900 0.47 Binding ≤ 10μM
    CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 9600 0.44 Binding ≤ 10μM
    CAH9-11-E Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic Eukaryotes 5700 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) 1.55 6.06 -56.17 0 5 -1 80 219.172 2 ↓

    Analogs

    39281219
    39281219

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-methyl-2-oxo-2H-chromene-3-carboxylic acid 6-methyl-2-oxo-2H-chromene-3-car…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-12-E Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic Eukaryotes 6800 0.48 Binding ≤ 10μM
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 8000 0.48 Binding ≤ 10μM
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 6900 0.48 Binding ≤ 10μM
    CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 8600 0.47 Binding ≤ 10μM
    CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 7700 0.48 Binding ≤ 10μM
    CAH2-15-E Carbonic Anhydrase II (cluster #15 Of 15), Eukaryotic Eukaryotes 9100 0.47 Binding ≤ 10μM
    CAH4-14-E Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic Eukaryotes 8500 0.47 Binding ≤ 10μM
    CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 1700 0.54 Binding ≤ 10μM
    CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 8200 0.47 Binding ≤ 10μM
    CAH7-8-E Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic Eukaryotes 32 0.70 Binding ≤ 10μM
    CAH9-11-E Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic Eukaryotes 48 0.68 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 6.68 -59.45 0 4 -1 70 203.173 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ELLAGIC ACID ELLAGIC ACID

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-12-E Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic Eukaryotes 2320 0.36 Binding ≤ 10μM
    CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 8910 0.32 Binding ≤ 10μM
    CAH2-15-E Carbonic Anhydrase II (cluster #15 Of 15), Eukaryotic Eukaryotes 2180 0.36 Binding ≤ 10μM
    CAH4-14-E Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic Eukaryotes 9080 0.32 Binding ≤ 10μM
    CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 7590 0.33 Binding ≤ 10μM
    CAH6-8-E Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic Eukaryotes 7060 0.33 Binding ≤ 10μM
    CAH7-8-E Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic Eukaryotes 6320 0.33 Binding ≤ 10μM
    CAH9-11-E Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic Eukaryotes 9370 0.32 Binding ≤ 10μM
    CSK21-2-E Casein Kinase II Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 40 0.47 Binding ≤ 10μM
    CSK2B-3-E Casein Kinase II Beta (cluster #3 Of 3), Eukaryotic Eukaryotes 40 0.47 Binding ≤ 10μM
    ERG1-3-E Squalene Monooxygenase (cluster #3 Of 3), Eukaryotic Eukaryotes 2000 0.36 Binding ≤ 10μM
    FGR-2-E Tyrosine-protein Kinase FGR (cluster #2 Of 2), Eukaryotic Eukaryotes 9400 0.32 Binding ≤ 10μM
    GSK3B-7-E Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic Eukaryotes 7500 0.33 Binding ≤ 10μM
    KAPCA-3-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 600 0.40 Binding ≤ 10μM
    KAPCB-3-E CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 600 0.40 Binding ≤ 10μM
    KAPCG-2-E CAMP-dependent Protein Kinase, Gamma Catalytic Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 600 0.40 Binding ≤ 10μM
    KSYK-2-E Tyrosine-protein Kinase SYK (cluster #2 Of 2), Eukaryotic Eukaryotes 4300 0.34 Binding ≤ 10μM
    LYN-1-E Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic Eukaryotes 2900 0.35 Binding ≤ 10μM
    SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 300 0.42 Binding ≤ 10μM
    Z50136-3-O Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #3 Of 3), Other Other 300 0.42 Functional ≤ 10μM
    Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 330 0.41 Functional ≤ 10μM
    Z50426-4-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #4 Of 9), Other Other 970 0.38 Functional ≤ 10μM
    Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 5100 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) 0.94 -1.09 -13.29 4 8 0 141 302.194 0 ↓
    Hi High (pH 8-9.5) 0.49 -0.46 -37.99 3 8 -1 144 301.186 0 ↓
    Hi High (pH 8-9.5) 0.94 -0.07 -45.06 3 8 -1 144 301.186 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Coumarin Coumarin

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-12-E Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic Eukaryotes 3100 0.70 Binding ≤ 10μM
    CAH12-4-E Carbonic Anhydrase XII (cluster #4 Of 9), Eukaryotic Eukaryotes 8900 0.64 Binding ≤ 10μM
    CAH13-6-E Carbonic Anhydrase XIII (cluster #6 Of 7), Eukaryotic Eukaryotes 9200 0.64 Binding ≤ 10μM
    CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 48 0.93 Binding ≤ 10μM
    CAH2-15-E Carbonic Anhydrase II (cluster #15 Of 15), Eukaryotic Eukaryotes 9200 0.64 Binding ≤ 10μM
    CAH3-6-E Carbonic Anhydrase III (cluster #6 Of 6), Eukaryotic Eukaryotes 5600 0.67 Binding ≤ 10μM
    CAH4-14-E Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic Eukaryotes 6800 0.66 Binding ≤ 10μM
    CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 9400 0.64 Binding ≤ 10μM
    CAH5B-6-E Carbonic Anhydrase VB (cluster #6 Of 9), Eukaryotic Eukaryotes 5200 0.67 Binding ≤ 10μM
    CAH6-8-E Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic Eukaryotes 2000 0.73 Binding ≤ 10μM
    CAH7-8-E Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic Eukaryotes 3300 0.70 Binding ≤ 10μM
    CAH9-11-E Carbonic Anhydrase IX (cluster #11 Of 11), 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) 2.01 5.99 -11.08 0 2 0 30 146.145 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Zonisamide Zonisamide

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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 876 0.61 Binding ≤ 10μM
    P96878-1-B PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #1 Of 2), Bacterial Bacteria 210 0.67 Binding ≤ 10μM
    AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 3100 0.55 Binding ≤ 10μM
    B5SU02-2-E Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic Eukaryotes 259 0.66 Binding ≤ 10μM
    C0IX24-1-E Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic Eukaryotes 645 0.62 Binding ≤ 10μM
    CAH1-12-E Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic Eukaryotes 56 0.73 Binding ≤ 10μM
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 430 0.64 Binding ≤ 10μM
    CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 5250 0.53 Binding ≤ 10μM
    CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 634 0.62 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 6800 0.52 Binding ≤ 10μM
    CAH4-14-E Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic Eukaryotes 8590 0.51 Binding ≤ 10μM
    CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 21 0.77 Binding ≤ 10μM
    CAH5B-9-E Carbonic Anhydrase VB (cluster #9 Of 9), Eukaryotic Eukaryotes 6033 0.52 Binding ≤ 10μM
    CAH6-2-E Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic Eukaryotes 89 0.71 Binding ≤ 10μM
    CAH7-8-E Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic Eukaryotes 117 0.69 Binding ≤ 10μM
    CAH9-9-E Carbonic Anhydrase IX (cluster #9 Of 11), Eukaryotic Eukaryotes 5 0.83 Binding ≤ 10μM
    CAN-1-F Carbonic Anhydrase (cluster #1 Of 3), Fungal Fungi 106 0.70 Binding ≤ 10μM
    Q3I4V7-3-F Carbonic Anhydrase 2 (cluster #3 Of 4), Fungal Fungi 970 0.60 Binding ≤ 10μM
    Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 942 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) 0.72 -0.51 -18.88 2 5 0 86 212.23 2 ↓

    Analogs

    39281219
    39281219

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-oxo-2H-chromene-3-carboxylic acid 2-oxo-2H-chromene-3-carboxylic acid

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-12-E Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic Eukaryotes 9300 0.50 Binding ≤ 10μM
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 2900 0.55 Binding ≤ 10μM
    CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 8200 0.51 Binding ≤ 10μM
    CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 8800 0.51 Binding ≤ 10μM
    CAH3-6-E Carbonic Anhydrase III (cluster #6 Of 6), Eukaryotic Eukaryotes 6600 0.52 Binding ≤ 10μM
    CAH4-14-E Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic Eukaryotes 9700 0.50 Binding ≤ 10μM
    CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 4500 0.53 Binding ≤ 10μM
    CAH7-8-E Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic Eukaryotes 6200 0.52 Binding ≤ 10μM
    CAH9-11-E Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic Eukaryotes 6500 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) 1.51 6.78 -58.71 0 4 -1 70 189.146 1 ↓

    Analogs

    3831448
    3831448
    4016718
    4016718
    5339605
    5339605
    8552019
    8552019
    14984516
    14984516

    Draw Identity 99% 90% 80% 70%

    Popular Name: Silymarin Silymarin

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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

    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 -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 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 6 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-12-E Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic Eukaryotes 66 0.39 Binding ≤ 10μM
    CAH2-15-E Carbonic Anhydrase II (cluster #15 Of 15), Eukaryotic Eukaryotes 10 0.43 Binding ≤ 10μM
    CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 18 0.42 Binding ≤ 10μM
    CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 18 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) 1.63 3.81 -18.11 3 7 0 119 372.402 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-oxo-N-[(4-sulfamoylphenyl)methyl]chromene-3-carboxamide 2-oxo-N-[(4-sulfamoylphenyl)meth…

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 1 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-12-E Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic Eukaryotes 69 0.40 Binding ≤ 10μM
    CAH2-15-E Carbonic Anhydrase II (cluster #15 Of 15), Eukaryotic Eukaryotes 12 0.44 Binding ≤ 10μM
    CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 20 0.43 Binding ≤ 10μM
    CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 20 0.43 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.23 3.04 -17.3 3 7 0 119 358.375 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 11 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-12-E Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic Eukaryotes 74 0.42 Binding ≤ 10μM
    CAH2-15-E Carbonic Anhydrase II (cluster #15 Of 15), Eukaryotic Eukaryotes 13 0.46 Binding ≤ 10μM
    CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 20 0.45 Binding ≤ 10μM
    CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 20 0.45 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) 1.53 2.94 -16.82 3 7 0 119 344.348 3 ↓

    Parameters Provided:

    target.name = CAH5A-6-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 'CAH5A-6-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?target.name=CAH5A-6-E&target.type=B10&filter.purchasability=purchasable

    Embed Link to Results

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