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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
    UCSF
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    Analogs

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    Popular Name: 2-[(5S,7R)-3-bromo-1-adamantyl]-N-(5-isobutyl-1,3,4-thiadiazol-2-yl)acetamide 2-[(5S,7R)-3-bromo-1-adamantyl]-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.32 9.94 -16.23 1 4 0 55 412.397 5 ↓

    Analogs

    4079122
    4079122

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    Popular Name:

    Find On: PubMed — Wikipedia — Google

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.48 0.01 -14.27 1 4 0 55 333.501 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(1-adamantyl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide 2-(1-adamantyl)-N-(5-sulfamoyl-1…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-10-E Carbonic Anhydrase I (cluster #10 Of 12), Eukaryotic Eukaryotes 362 0.39 Binding ≤ 10μM
    CAH12-8-E Carbonic Anhydrase XII (cluster #8 Of 9), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
    CAH13-2-E Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic Eukaryotes 147 0.42 Binding ≤ 10μM
    CAH14-7-E Carbonic Anhydrase XIV (cluster #7 Of 8), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
    CAH15-6-E Carbonic Anhydrase 15 (cluster #6 Of 6), Eukaryotic Eukaryotes 719 0.37 Binding ≤ 10μM
    CAH2-11-E Carbonic Anhydrase II (cluster #11 Of 15), Eukaryotic Eukaryotes 9 0.49 Binding ≤ 10μM
    CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 413 0.39 Binding ≤ 10μM
    CAH5A-2-E Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic Eukaryotes 401 0.39 Binding ≤ 10μM
    CAH5B-2-E Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic Eukaryotes 416 0.39 Binding ≤ 10μM
    CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 921 0.37 Binding ≤ 10μM
    CAH7-7-E Carbonic Anhydrase VII (cluster #7 Of 8), Eukaryotic Eukaryotes 48 0.45 Binding ≤ 10μM
    CAH9-10-E Carbonic Anhydrase IX (cluster #10 Of 11), Eukaryotic Eukaryotes 50 0.44 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 719 0.37 Binding ≤ 1μM
    CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 362 0.39 Binding ≤ 1μM
    CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 8.9 0.49 Binding ≤ 1μM
    CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 413 0.39 Binding ≤ 1μM
    CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 49.5 0.44 Binding ≤ 1μM
    CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 401 0.39 Binding ≤ 1μM
    CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 416 0.39 Binding ≤ 1μM
    CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 921 0.37 Binding ≤ 1μM
    CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 48 0.45 Binding ≤ 1μM
    CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 4.7 0.51 Binding ≤ 1μM
    CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 147 0.42 Binding ≤ 1μM
    CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 5.1 0.50 Binding ≤ 1μM
    CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 719 0.37 Binding ≤ 10μM
    CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 362 0.39 Binding ≤ 10μM
    CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 8.9 0.49 Binding ≤ 10μM
    CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 413 0.39 Binding ≤ 10μM
    CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 49.5 0.44 Binding ≤ 10μM
    CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 401 0.39 Binding ≤ 10μM
    CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 416 0.39 Binding ≤ 10μM
    CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 921 0.37 Binding ≤ 10μM
    CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 48 0.45 Binding ≤ 10μM
    CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 4.7 0.51 Binding ≤ 10μM
    CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 147 0.42 Binding ≤ 10μM
    CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 5.1 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) 2.02 1.34 -17.75 3 7 0 115 356.473 4 ↓
    Mid Mid (pH 6-8) 2.02 1.83 -51.38 2 7 -1 113 355.465 4 ↓

    Parameters Provided:

    ring.id = 42709
filter.purchasability = annotated
page.format = targets
page.num = 1

    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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 42709 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=42709&filter.purchasability=annotated

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    line: 245