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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: [1-(4-phenoxyphenyl)ethylideneamino]thiourea [1-(4-phenoxyphenyl)ethylideneam…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-2-E Cruzipain (cluster #2 Of 4), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
    Q95PM0-2-E Rhodesain (cluster #2 Of 3), Eukaryotic Eukaryotes 8000 0.36 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) 3.59 7.64 -17.27 3 4 0 62 285.372 4 ↓
    Ref Reference (pH 7) 3.55 7.85 -12.77 3 4 0 60 285.372 5 ↓

    Analogs

    4401071
    4401071

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-biphenylyl)ethanone thiosemicarbazone 1-(4-biphenylyl)ethanone thiosem…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-2-E Cruzipain (cluster #2 Of 4), Eukaryotic Eukaryotes 5000 0.39 Binding ≤ 10μM
    Q95PM0-2-E Rhodesain (cluster #2 Of 3), Eukaryotic Eukaryotes 90 0.52 Binding ≤ 10μM
    Q9N6S8-2-E Falcipain 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 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) 3.59 8.41 -12.09 3 3 0 50 269.373 4 ↓

    Analogs

    33309810
    33309810

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2E)-2-{[5-(4-chlorophenyl)furan-2-yl]methylidene}hydrazinecarbothioamide (2E)-2-{[5-(4-chlorophenyl)furan…

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    And 17 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-2-E Cruzipain (cluster #2 Of 4), Eukaryotic Eukaryotes 300 0.51 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) 3.74 6.71 -13.65 3 4 0 64 279.752 4 ↓

    Analogs

    33306174
    33306174
    35495957
    35495957

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(E)-[5-(3-chlorophenyl)-2-furyl]methyleneamino]thiourea [(E)-[5-(3-chlorophenyl)-2-furyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-2-E Cruzipain (cluster #2 Of 4), Eukaryotic Eukaryotes 140 0.53 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) 3.71 6.7 -13.12 3 4 0 64 279.752 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ({1-[3-(trifluoromethyl)phenyl]ethylidene}amino)thiourea ({1-[3-(trifluoromethyl)phenyl]e…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-2-E Cruzipain (cluster #2 Of 4), Eukaryotic Eukaryotes 170 0.56 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) 2.67 6 -12.95 3 3 0 50 261.272 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC003537 DNC003537

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-2-E Cruzipain (cluster #2 Of 4), Eukaryotic Eukaryotes 460 0.63 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) 3.17 5.42 -13.06 3 3 0 50 248.138 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC003536 DNC003536

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-2-E Cruzipain (cluster #2 Of 4), Eukaryotic Eukaryotes 560 0.63 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) 2.67 5.26 -14.95 3 3 0 52 248.138 2 ↓

    Analogs

    37858367
    37858367

    Draw Identity 99% 90% 80% 70%

    Popular Name: [1-(3-bromophenyl)ethylideneamino]thiourea [1-(3-bromophenyl)ethylideneamin…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-2-E Cruzipain (cluster #2 Of 4), Eukaryotic Eukaryotes 60 0.72 Binding ≤ 10μM
    Q95PM0-2-E Rhodesain (cluster #2 Of 3), Eukaryotic Eukaryotes 50 0.73 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) 2.62 5.4 -17.45 3 3 0 52 272.171 2 ↓

    Analogs

    374541
    374541

    Draw Identity 99% 90% 80% 70%

    Popular Name: N'-[1-(5-bromo-2-thienyl)ethylideneamino]-1-sulfanyl-formamidine N'-[1-(5-bromo-2-thienyl)ethylid…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-2-E Cruzipain (cluster #2 Of 4), Eukaryotic Eukaryotes 3800 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) 2.67 4.63 -13.37 3 3 0 52 278.2 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC003521 DNC003521

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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
    CYSP-2-E Cruzipain (cluster #2 Of 4), Eukaryotic Eukaryotes 280 0.51 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) 3.38 6.6 -20.33 3 4 0 65 324.203 3 ↓
    Ref Reference (pH 7) 3.87 6.82 -13.57 3 4 0 64 324.203 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: amino((1-aza-2-(3-(trifluoromethyl)phenyl)vinyl)amino)methane-1-thione amino((1-aza-2-(3-(trifluorometh…

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    And 6 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-2-E Cruzipain (cluster #2 Of 4), Eukaryotic Eukaryotes 480 0.55 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) 2.75 5.46 -12.02 3 3 0 50 247.245 4 ↓

    Analogs

    4483101
    4483101

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    And 10 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-2-E Cruzipain (cluster #2 Of 4), Eukaryotic Eukaryotes 560 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) 3.05 6.25 -12.7 3 4 0 60 259.334 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC003514 DNC003514

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    And 14 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-2-E Cruzipain (cluster #2 Of 4), Eukaryotic Eukaryotes 1300 0.63 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) 2.84 4.86 -17.36 3 3 0 50 258.144 3 ↓
    Ref Reference (pH 7) 2.67 5.07 -11.97 3 3 0 50 258.144 3 ↓

    Parameters Provided:

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

    Permalink

    //zinc12.docking.org/results/combination?target.name=CYSP-2-E&target.type=B10&filter.purchasability=purchasable

    Embed Link to Results

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    line: 245