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

    Analogs

    23657150
    23657150

    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
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 6500 0.38 Binding ≤ 10μM
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 7300 0.38 Binding ≤ 10μM
    CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 5600 0.39 Binding ≤ 10μM
    CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 4600 0.39 Binding ≤ 10μM
    CAH3-6-E Carbonic Anhydrase III (cluster #6 Of 6), Eukaryotic Eukaryotes 8100 0.38 Binding ≤ 10μM
    CAH4-14-E Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic Eukaryotes 5800 0.39 Binding ≤ 10μM
    CAH9-11-E Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic Eukaryotes 4300 0.40 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) 3.64 9.28 -14.07 0 3 0 39 252.269 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 7-Ethoxycoumarin 7-Ethoxycoumarin

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    And 33 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 8200 0.51 Binding ≤ 10μM
    CAH13-7-E Carbonic Anhydrase XIII (cluster #7 Of 7), Eukaryotic Eukaryotes 4900 0.53 Binding ≤ 10μM
    CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 8900 0.51 Binding ≤ 10μM
    CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 1000 0.60 Binding ≤ 10μM
    CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 9000 0.50 Binding ≤ 10μM
    CAH7-8-E Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic Eukaryotes 7800 0.51 Binding ≤ 10μM
    CAH9-11-E Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic Eukaryotes 9600 0.50 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.42 2.32 -12.73 0 3 0 39 190.198 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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    And 23 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 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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    And 58 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 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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    And 25 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 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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    And 43 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 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: Salicylic acid Salicylic acid

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    And 113 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 9920 0.70 Binding ≤ 10μM
    CAH12-9-E Carbonic Anhydrase XII (cluster #9 Of 9), Eukaryotic Eukaryotes 8800 0.71 Binding ≤ 10μM
    CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 7200 0.72 Binding ≤ 10μM
    CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 7120 0.72 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) 1.87 3.11 -51.26 1 3 -1 60 137.114 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Clioquinol Clioquinol

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 2330 0.61 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.62 3.69 -5.63 1 2 0 33 305.502 0 ↓
    Mid Mid (pH 6-8) 3.62 4.45 -38.91 0 2 -1 36 304.494 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 7-Methoxycoumarin 7-Methoxycoumarin

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    And 28 More

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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

    39255569
    39255569
    28114
    28114

    Draw Identity 99% 90% 80% 70%

    Popular Name: Ethyl 6-(hydroxymethyl)-2-oxo-2H-chromene-3-carboxylate Ethyl 6-(hydroxymethyl)-2-oxo-2H…

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 47 0.57 Binding ≤ 10μM
    CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 41 0.57 Binding ≤ 10μM
    CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 46 0.57 Binding ≤ 10μM
    CAH4-14-E Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic Eukaryotes 9100 0.39 Binding ≤ 10μM
    CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 7800 0.40 Binding ≤ 10μM
    CAH6-8-E Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic Eukaryotes 6700 0.40 Binding ≤ 10μM
    CAH9-11-E Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic Eukaryotes 6200 0.41 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) 1.46 5.04 -12.82 1 5 0 77 248.234 4 ↓

    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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    And 34 More

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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

    5708216
    5708216
    5713896
    5713896
    33809753
    33809753
    33809754
    33809754
    33810585
    33810585

    Draw Identity 99% 90% 80% 70%

    Popular Name: Ethyl 7-methoxy-2-oxo-2H-chromene-3-carboxylate Ethyl 7-methoxy-2-oxo-2H-chromen…

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    And 8 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 8800 0.39 Binding ≤ 10μM
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 45 0.57 Binding ≤ 10μM
    CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 6100 0.41 Binding ≤ 10μM
    CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 6600 0.40 Binding ≤ 10μM
    CAH4-14-E Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic Eukaryotes 7200 0.40 Binding ≤ 10μM
    CAH6-8-E Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic Eukaryotes 6600 0.40 Binding ≤ 10μM
    CAH7-8-E Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic Eukaryotes 9700 0.39 Binding ≤ 10μM
    CAH9-11-E Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic Eukaryotes 9400 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) 2.18 7.04 -13.41 0 5 0 66 248.234 4 ↓

    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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    And 11 More

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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

    Draw Identity 99% 90% 80% 70%

    Popular Name: 7-Propoxy-chromen-2-one 7-Propoxy-chromen-2-one

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    And 9 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 7600 0.48 Binding ≤ 10μM
    CAH13-7-E Carbonic Anhydrase XIII (cluster #7 Of 7), Eukaryotic Eukaryotes 6600 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 7400 0.48 Binding ≤ 10μM
    CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 8600 0.47 Binding ≤ 10μM
    CAH6-8-E Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic Eukaryotes 7400 0.48 Binding ≤ 10μM
    CAH7-8-E Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic Eukaryotes 7100 0.48 Binding ≤ 10μM
    CAH9-11-E Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic Eukaryotes 8100 0.48 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.93 2.4 -12.39 0 3 0 39 204.225 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC010063 DNC010063

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    And 5 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 8600 0.44 Binding ≤ 10μM
    CAH13-7-E Carbonic Anhydrase XIII (cluster #7 Of 7), Eukaryotic Eukaryotes 6100 0.46 Binding ≤ 10μM
    CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 8700 0.44 Binding ≤ 10μM
    CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 7300 0.45 Binding ≤ 10μM
    CAH3-6-E Carbonic Anhydrase III (cluster #6 Of 6), Eukaryotic Eukaryotes 7300 0.45 Binding ≤ 10μM
    CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 7860 0.45 Binding ≤ 10μM
    CAH7-8-E Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic Eukaryotes 4100 0.47 Binding ≤ 10μM
    CAH9-11-E Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic Eukaryotes 4900 0.46 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.48 2.52 -12.47 0 3 0 39 218.252 4 ↓

    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…

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 3 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 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: Zonisamide Zonisamide

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 38 More

    Activity (Go SEA)

    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

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 34 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 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

    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 -8.69 -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

    33799539
    33799539
    44608728
    44608728

    Draw Identity 99% 90% 80% 70%

    Popular Name: Curcumin Curcumin

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 53 More

    Activity (Go SEA)

    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 ↓

    Parameters Provided:

    target.name = CAH15-4-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 'CAH15-4-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?target.name=CAH15-4-E&target.type=B10&filter.purchasability=purchasable

    Embed Link to Results

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