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

    Analogs

    34690226
    34690226
    34690227
    34690227
    34690228
    34690228

    Draw Identity 99% 90% 80% 70%

    Popular Name: Celastrol Celastrol

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    HSF1-1-E Heat Shock Factor Protein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2600 0.24 Binding ≤ 10μM
    PTN11-2-E Protein-tyrosine Phosphatase 2C (cluster #2 Of 3), Eukaryotic Eukaryotes 3300 0.23 Binding ≤ 10μM
    Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 80 0.30 Functional ≤ 10μM
    Z80387-2-O PC-12 (Adrenal Phaeochromacytoma Cells) (cluster #2 Of 3), Other Other 3150 0.23 Functional ≤ 10μM
    Z80418-3-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other Other 270 0.28 Functional ≤ 10μM
    Z81170-2-O LNCaP (Prostate Carcinoma) (cluster #2 Of 5), Other Other 2500 0.24 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) 5.06 12.71 -61.14 1 4 -1 77 449.611 1 ↓
    Lo Low (pH 4.5-6) 5.06 10.72 -16.51 2 4 0 75 450.619 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine 4,5,6,7-tetrahydro-1,3-benzothia…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80387-1-O PC-12 (Adrenal Phaeochromacytoma Cells) (cluster #1 Of 3), Other Other 8750 0.71 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) 1.71 3.34 -7.22 2 2 0 39 154.238 0 ↓
    Mid Mid (pH 6-8) 1.71 3.73 -28.1 3 2 1 40 155.246 0 ↓

    Analogs

    34319816
    34319816

    Draw Identity 99% 90% 80% 70%

    Popular Name: Nitrendipine Nitrendipine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8960 0.27 Binding ≤ 10μM
    AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 8300 0.27 Binding ≤ 10μM
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    CAC1F-1-E Voltage-gated L-type Calcium Channel Alpha-1F Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 5000 0.29 Binding ≤ 10μM
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.48 Functional ≤ 10μM
    CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.48 Functional ≤ 10μM
    CAC1F-1-E Voltage-gated L-type Calcium Channel Alpha-1F Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.48 Functional ≤ 10μM
    CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.48 Functional ≤ 10μM
    TRPA1-4-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 3800 0.29 Functional ≤ 10μM
    Z102306-1-O Aorta (cluster #1 Of 6), Other Other 30 0.41 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.27 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 1 0.48 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3 0.46 Functional ≤ 10μM
    Z80387-3-O PC-12 (Adrenal Phaeochromacytoma Cells) (cluster #3 Of 3), Other Other 10 0.43 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.19 9.32 -35.55 0 8 -1 117 359.358 6 ↓

    Analogs

    34319816
    34319816
    597260
    597260

    Draw Identity 99% 90% 80% 70%

    Popular Name: Nitrendipine Nitrendipine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8960 0.27 Binding ≤ 10μM
    AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 8300 0.27 Binding ≤ 10μM
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    CAC1F-1-E Voltage-gated L-type Calcium Channel Alpha-1F Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 5000 0.29 Binding ≤ 10μM
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.48 Functional ≤ 10μM
    CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.48 Functional ≤ 10μM
    CAC1F-1-E Voltage-gated L-type Calcium Channel Alpha-1F Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.48 Functional ≤ 10μM
    CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.48 Functional ≤ 10μM
    TRPA1-4-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 3800 0.29 Functional ≤ 10μM
    Z102306-1-O Aorta (cluster #1 Of 6), Other Other 30 0.41 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.27 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 1 0.48 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3 0.46 Functional ≤ 10μM
    Z80387-3-O PC-12 (Adrenal Phaeochromacytoma Cells) (cluster #3 Of 3), Other Other 10 0.43 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.94 10.4 -17.04 1 8 0 110 360.366 7 ↓

    Analogs

    39379150
    39379150

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-chlorophenyl)-2-[2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3(2H)-yl]-1-ethanone hydrobromide 1-(4-chlorophenyl)-2-[2-imino-4,…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 5370 0.37 Functional ≤ 10μM
    Z80387-1-O PC-12 (Adrenal Phaeochromacytoma Cells) (cluster #1 Of 3), Other Other 190 0.47 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) -0.13 9.46 -31.72 2 3 1 47 307.826 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-phenylphenyl)ethanone 2-(2-imino-4,5,6,7-tetrahydro-1,…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 2290 0.32 Functional ≤ 10μM
    Z80387-3-O PC-12 (Adrenal Phaeochromacytoma Cells) (cluster #3 Of 3), Other Other 770 0.34 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) 0.99 12.35 -31.84 2 3 1 47 349.479 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-fluorophenyl)-2-[2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3(2H)-yl]-1-ethanone 1-(4-fluorophenyl)-2-[2-imino-4,…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80387-1-O PC-12 (Adrenal Phaeochromacytoma Cells) (cluster #1 Of 3), Other Other 380 0.45 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -0.64 9.01 -32.41 2 3 1 47 291.371 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2-amino-4,5,6,7-tetrahydrobenzothiazol-3-yl)-1-(4-nitrophenyl)-ethanone 2-(2-amino-4,5,6,7-tetrahydroben…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80387-1-O PC-12 (Adrenal Phaeochromacytoma Cells) (cluster #1 Of 3), Other Other 410 0.41 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) -0.85 -0.03 -39.62 2 6 1 92 318.378 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-imine 3-benzyl-4,5,6,7-tetrahydro-1,3-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80387-1-O PC-12 (Adrenal Phaeochromacytoma Cells) (cluster #1 Of 3), Other Other 740 0.50 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) -0.36 8.84 -25.18 2 2 1 30 245.371 2 ↓

    Analogs

    39379150
    39379150

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3(2H)-yl]-1-phenyl-1-ethanone hydrobromide 2-[2-imino-4,5,6,7-tetrahydro-1,…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 6060 0.38 Functional ≤ 10μM
    Z80387-1-O PC-12 (Adrenal Phaeochromacytoma Cells) (cluster #1 Of 3), Other Other 170 0.50 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) -0.81 8.94 -29.57 2 3 1 47 273.381 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PIM1-1-E Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.53 Binding ≤ 10μM
    PIM2-1-E Serine/threonine-protein Kinase PIM2 (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.60 Binding ≤ 10μM
    Z80387-3-O PC-12 (Adrenal Phaeochromacytoma Cells) (cluster #3 Of 3), Other Other 7000 0.40 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.42 -1.08 -7.44 1 4 0 59 263.318 4 ↓

    Parameters Provided:

    annotation.name = Z80387
anotation.type = F10
page.format = summary
page.num = 1
filter.purchasability = purchasable

    Structural Results Found: (before additional filtering)

    SQL Query Was

    SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'Z80387' AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?annotation.name=Z80387&filter.purchasability=purchasable

    Embed Link to Results

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