• Notice: Undefined index: synonym
    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 245
    • 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: DNC011832 DNC011832

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    THAS-3-E Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 660 0.62 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 7.35 -7.32 0 3 0 27 188.23 4 ↓
    Mid Mid (pH 6-8) 1.68 7.83 -34.95 1 3 1 28 189.238 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-(imidazol-1-ylmethyl)benzofuran-2-carboxylic 5-(imidazol-1-ylmethyl)benzofura…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    THAS-3-E Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 34 0.58 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.70 7.91 -57.63 0 5 -1 71 241.226 3 ↓
    Mid Mid (pH 6-8) 1.70 8.39 -78.27 1 5 0 72 242.234 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl ethyl

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    THAS-3-E Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 3000 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) 2.49 9.71 -13.4 0 5 0 53 274.32 8 ↓
    Mid Mid (pH 6-8) 2.49 10.19 -41.42 1 5 1 55 275.328 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[4-(2-imidazol-1-ylethoxy)phenyl]acetic 2-[4-(2-imidazol-1-ylethoxy)phen…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    THAS-3-E Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 32 0.58 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.10 7.78 -50.35 0 5 -1 67 245.258 6 ↓
    Mid Mid (pH 6-8) 1.10 8.26 -68.63 1 5 0 68 246.266 6 ↓

    Analogs

    36986118
    36986118
    41671736
    41671736

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(2-imidazol-1-ylethoxy)benzoic 3-(2-imidazol-1-ylethoxy)benzoic

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    THAS-3-E Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 530 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) 1.56 6.97 -53.53 0 5 -1 67 231.231 5 ↓
    Mid Mid (pH 6-8) 1.56 7.46 -75.94 1 5 0 68 232.239 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Dazoxiben Dazoxiben

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 9 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    THAS-3-E Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 1500 0.48 Binding ≤ 10μM
    THAS-1-E Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.48 Functional ≤ 10μM
    Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 2280 0.46 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) 1.59 8.41 -71.23 1 5 0 68 232.239 5 ↓
    Mid Mid (pH 6-8) 1.59 7.9 -51.26 0 5 -1 67 231.231 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: OKY-025 OKY-025

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    THAS-3-E Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 32 0.70 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) 1.80 9.85 -64.03 1 4 0 59 210.277 8 ↓
    Mid Mid (pH 6-8) 1.80 9.33 -49.01 0 4 -1 58 209.269 8 ↓
    Lo Low (pH 4.5-6) 1.80 7.87 -35.6 2 4 1 56 211.285 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-[4-(2-imidazol-1-ylethoxy)phenyl]prop-2-enoic (E)-3-[4-(2-imidazol-1-ylethoxy)…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    THAS-3-E Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 250 0.49 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.65 8.22 -54.91 0 5 -1 67 257.269 6 ↓
    Mid Mid (pH 6-8) 1.65 8.7 -75.8 1 5 0 68 258.277 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(3-imidazol-1-ylpropyl)-4-methylsulfanyl-benzamide N-(3-imidazol-1-ylpropyl)-4-meth…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    THAS-3-E Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 500 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 7.97 -15.11 1 4 0 47 275.377 6 ↓
    Mid Mid (pH 6-8) 1.52 8.45 -44.76 2 4 1 48 276.385 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3-imidazol-1-ylpropyl)isoindoline-1,3-dione 2-(3-imidazol-1-ylpropyl)isoindo…

    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
    THAS-3-E Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 5000 0.39 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.48 8.63 -36 1 5 1 58 256.285 4 ↓
    Mid Mid (pH 6-8) 1.48 8.11 -13.54 0 5 0 57 255.277 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-amino-N-(4-imidazol-1-ylbutyl)-5-methyl-benzamide 2-amino-N-(4-imidazol-1-ylbutyl)…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    THAS-3-E Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 340 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) 1.21 6.44 -14.7 3 5 0 73 272.352 6 ↓
    Mid Mid (pH 6-8) 1.21 6.93 -40.69 4 5 1 74 273.36 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(3-imidazol-1-ylpropyl)benzofuran-2-carboxamide N-(3-imidazol-1-ylpropyl)benzofu…

    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
    THAS-3-E Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 300 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) 1.65 7.88 -39.21 2 5 1 61 270.312 5 ↓
    Mid Mid (pH 6-8) 1.65 7.37 -12.71 1 5 0 60 269.304 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(4-imidazol-1-ylbutyl)-1H-indole-2-carboxamide N-(4-imidazol-1-ylbutyl)-1H-indo…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    THAS-3-E Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 40 0.49 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.82 7.67 -20.08 2 5 0 63 282.347 6 ↓
    Mid Mid (pH 6-8) 1.82 8.15 -46.59 3 5 1 64 283.355 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(4-imidazol-1-ylbutyl)thiophene-2-carboxamide N-(4-imidazol-1-ylbutyl)thiophen…

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 4 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    THAS-3-E Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 3000 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) 1.25 6.72 -15.95 1 4 0 47 249.339 6 ↓
    Mid Mid (pH 6-8) 1.25 7.2 -41.63 2 4 1 48 250.347 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


    Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

    Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

    Popular Name:

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 7 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    THAS-3-E Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 1300 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) 1.20 6.77 -12.29 1 4 0 47 249.339 5 ↓
    Mid Mid (pH 6-8) 1.20 7.29 -39.62 2 4 1 48 250.347 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC012809 DNC012809

    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
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.47 Binding ≤ 10μM
    THAS-3-E Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 25 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) 1.74 8.34 -35.71 2 3 1 35 198.249 2 ↓
    Mid Mid (pH 6-8) 1.74 7.82 -10.28 1 3 0 34 197.241 2 ↓

    Analogs

    34652791
    34652791
    34674782
    34674782
    34674824
    34674824

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(2-imidazol-1-ylethoxy)benzonitrile 3-(2-imidazol-1-ylethoxy)benzoni…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    THAS-3-E Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 3500 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) 1.41 7.72 -10.18 0 4 0 51 213.24 4 ↓
    Mid Mid (pH 6-8) 1.41 8.24 -40.33 1 4 1 52 214.248 4 ↓

    Parameters Provided:

    target.name = THAS-3-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 'THAS-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?target.name=THAS-3-E&target.type=B10&filter.purchasability=purchasable

    Embed Link to Results

  • Notice: Undefined index: synonym
    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 245