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

    Analogs

    14557996
    14557996
    14558118
    14558118
    14558994
    14558994
    40854337
    40854337
    40854372
    40854372

    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
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 1970 0.29 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) 1.06 1.36 -33.49 6 8 0 144 382.42 9 ↓

    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
    Z50420-7-O Trypanosoma Brucei Brucei (cluster #7 Of 7), Other Other 6500 0.29 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 7900 0.29 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) 2.48 1.91 -24.97 2 6 0 105 332.363 6 ↓

    Analogs

    5297418
    5297418

    Draw Identity 99% 90% 80% 70%

    Popular Name: N,N'-bis[4-(aminocarbonyl)phenyl]hexanediamide N,N'-bis[4-(aminocarbonyl)phenyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50420-7-O Trypanosoma Brucei Brucei (cluster #7 Of 7), Other Other 2800 0.28 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 1100 0.30 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) 1.11 -6.13 -22.6 6 8 0 144 382.42 9 ↓

    Analogs

    1258940
    1258940
    5757146
    5757146
    34565582
    34565582

    Draw Identity 99% 90% 80% 70%

    Popular Name: Benzidine Benzidine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 1420 0.58 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) 1.89 3.66 -4.96 4 2 0 52 184.242 1 ↓

    Analogs

    1758871
    1758871

    Draw Identity 99% 90% 80% 70%

    Popular Name: 55368-40-6; Benzenecarboximidamide, 4,4'-(2,5-furandiyl)bis-, dihydrochloride; nsc305831 55368-40-6; Benzenecarboximidami…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.38 Binding ≤ 10μM
    TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.38 Binding ≤ 10μM
    Z50420-4-O Trypanosoma Brucei Brucei (cluster #4 Of 7), Other Other 7 0.50 Functional ≤ 10μM
    Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 16 0.47 Functional ≤ 10μM
    Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 16 0.47 Functional ≤ 10μM
    Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 6400 0.32 Functional ≤ 10μM
    Z50466-7-O Trypanosoma Cruzi (cluster #7 Of 8), Other Other 6400 0.32 Functional ≤ 10μM
    Z50468-4-O Giardia Intestinalis (cluster #4 Of 4), Other Other 440 0.39 Functional ≤ 10μM
    Z50594-6-O Mus Musculus (cluster #6 Of 9), Other Other 5 0.51 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 4500 0.33 Functional ≤ 10μM
    Z80035-5-O B16 (Melanoma Cells) (cluster #5 Of 7), Other Other 9200 0.31 Functional ≤ 10μM
    Z81135-4-O L6 (Skeletal Muscle Myoblast Cells) (cluster #4 Of 4), Other Other 6400 0.32 Functional ≤ 10μM
    Z81135-1-O L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 6), Other Other 6700 0.31 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) 1.57 5.7 -76.45 8 5 2 116 306.369 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[3-(4-phenoxyphenyl)-1H-pyrazol-5-yl]morpholine 4-[3-(4-phenoxyphenyl)-1H-pyrazo…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 8000 0.30 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 1000 0.35 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) 3.82 8.49 -8.53 1 5 0 50 321.38 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(4-Methylsulfanyl-phenyl)-guanidine N-(4-Methylsulfanyl-phenyl)-guan…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 1300 0.69 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 5900 0.61 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) 1.30 -2.71 -33.56 5 3 1 63 182.272 3 ↓

    Analogs

    6350097
    6350097

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[4-(diethylamino)phenyl]guanidine 1-[4-(diethylamino)phenyl]guanidine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 5700 0.49 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 2400 0.52 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) 1.60 5.42 -22.24 5 4 0 69 207.301 4 ↓
    Hi High (pH 8-9.5) 1.73 5.86 -29.19 5 4 1 67 207.301 5 ↓
    Mid Mid (pH 6-8) 1.73 5.97 -19.11 6 4 0 68 208.309 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Pafuramidine Pafuramidine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 16 0.40 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 5 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) 1.97 7.81 -15.67 4 7 0 108 364.405 6 ↓
    Mid Mid (pH 6-8) 2.10 8.16 -42.67 5 7 1 108 365.413 7 ↓
    Mid Mid (pH 6-8) 2.23 8.09 -73.65 6 7 2 107 366.421 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DIMINAZENE ACETURATE DIMINAZENE ACETURATE

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z103192-2-O Trypanosoma Evansi (cluster #2 Of 2), Other Other 18 0.52 Functional ≤ 10μM
    Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 20 0.51 Functional ≤ 10μM
    Z50420-7-O Trypanosoma Brucei Brucei (cluster #7 Of 7), Other Other 3 0.57 Functional ≤ 10μM
    Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 190 0.45 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 8900 0.34 Functional ≤ 10μM
    Z81135-4-O L6 (Skeletal Muscle Myoblast Cells) (cluster #4 Of 6), Other Other 5000 0.35 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) 0.39 -5.91 -77.64 9 7 2 139 283.339 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-Indan-5-yl-guanidine N-Indan-5-yl-guanidine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 950 0.65 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 990 0.65 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) 1.29 5.39 -32.96 5 3 1 64 176.243 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4,4'-(Propane-1,3-diylbis(oxy))bis(3-bromobenzimidamide) bis(2-hydroxyethanesulfonate) 4,4'-(Propane-1,3-diylbis(oxy))b…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ST14-1-E Matriptase (cluster #1 Of 1), Eukaryotic Eukaryotes 535 0.35 Binding ≤ 10μM
    THRB-5-E Prothrombin (cluster #5 Of 8), Eukaryotic Eukaryotes 946 0.34 Binding ≤ 10μM
    UROK-1-E Urokinase-type Plasminogen Activator (cluster #1 Of 4), Eukaryotic Eukaryotes 1570 0.33 Binding ≤ 10μM
    Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 16 0.44 Functional ≤ 10μM
    Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 1170 0.33 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 19 0.43 Functional ≤ 10μM
    Z81135-1-O L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 6), Other Other 6400 0.29 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) 2.19 -6.15 -84.43 8 6 2 121 472.181 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1,3-Di(4-imidazolino-2-methoxyphenoxy)propane lactate; 1H-Imidazole, 2,2'-(1,3-propanediylbis(oxy(3-methoxy-4,1-phenylene)))bis(4,5-dihydro-, lactate; LS-121504; Propanoic acid, 2-hydroxy-, compd. with 2,2'-(1,3-propanediylbis(oxy(3-methoxy-4,1-phenylene) 1,3-Di(4-imidazolino-2-methoxyph…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 55 0.33 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 90 0.32 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) 0.86 -5.26 -75.94 4 8 2 88 426.517 10 ↓

    Analogs

    6535287
    6535287
    6535291
    6535291
    6535292
    6535292
    34928597
    34928597

    Draw Identity 99% 90% 80% 70%

    Popular Name: Pentamidine isethionate Pentamidine isethionate

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    S100B-2-E S-100 Protein Beta Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.34 Binding ≤ 10μM
    ST14-1-E Matriptase (cluster #1 Of 1), Eukaryotic Eukaryotes 1160 0.33 Binding ≤ 10μM
    TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 2300 0.32 Binding ≤ 10μM
    Z104302-2-O Glutamate NMDA Receptor (cluster #2 Of 7), Other Other 3060 0.31 Binding ≤ 10μM
    Z101865-1-O Leishmania Chagasi (cluster #1 Of 1), Other Other 1110 0.33 Functional ≤ 10μM
    Z101870-2-O Leishmania Guyanensis (cluster #2 Of 2), Other Other 900 0.34 Functional ≤ 10μM
    Z50339-1-O Pneumocystis Carinii (cluster #1 Of 2), Other Other 84 0.40 Functional ≤ 10μM
    Z50380-1-O Mycobacterium Smegmatis (cluster #1 Of 4), Other Other 9100 0.28 Functional ≤ 10μM
    Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 6 0.46 Functional ≤ 10μM
    Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 3 0.48 Functional ≤ 10μM
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 251 0.37 Functional ≤ 10μM
    Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 6 0.46 Functional ≤ 10μM
    Z50457-1-O Leishmania Amazonensis (cluster #1 Of 3), Other Other 460 0.35 Functional ≤ 10μM
    Z50458-4-O Leishmania Braziliensis (cluster #4 Of 4), Other Other 9800 0.28 Functional ≤ 10μM
    Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 9800 0.28 Functional ≤ 10μM
    Z50460-1-O Leishmania Major (cluster #1 Of 4), Other Other 7500 0.29 Functional ≤ 10μM
    Z50461-1-O Leishmania Mexicana (cluster #1 Of 3), Other Other 9568 0.28 Functional ≤ 10μM
    Z50466-4-O Trypanosoma Cruzi (cluster #4 Of 8), Other Other 7100 0.29 Functional ≤ 10μM
    Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 3815 0.30 Functional ≤ 10μM
    Z50468-4-O Giardia Intestinalis (cluster #4 Of 4), Other Other 4079 0.30 Functional ≤ 10μM
    Z50473-4-O Plasmodium Berghei (cluster #4 Of 5), Other Other 2942 0.31 Functional ≤ 10μM
    Z50594-6-O Mus Musculus (cluster #6 Of 9), Other Other 3 0.48 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 2500 0.31 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 50 0.41 Functional ≤ 10μM
    Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 40 0.41 Functional ≤ 10μM
    Z81135-4-O L6 (Skeletal Muscle Myoblast Cells) (cluster #4 Of 4), Other Other 2100 0.32 Functional ≤ 10μM
    Z80178-2-O J774.A1 (Macrophage Cells) (cluster #2 Of 2), Other Other 1030 0.34 ADME/T ≤ 10μM
    Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other Other 2700 0.31 ADME/T ≤ 10μM
    Z81135-2-O L6 (Skeletal Muscle Myoblast Cells) (cluster #2 Of 6), Other Other 6000 0.29 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) 1.49 5.45 -74.02 8 6 2 122 342.443 10 ↓
    Hi High (pH 8-9.5) 1.68 1.99 -2.42 1 1 0 20 114.188 1 ↓

    Analogs

    4891662
    4891662
    6535291
    6535291

    Draw Identity 99% 90% 80% 70%

    Popular Name: MI MI

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ST14-1-E Matriptase (cluster #1 Of 1), Eukaryotic Eukaryotes 924 0.32 Binding ≤ 10μM
    THRB-5-E Prothrombin (cluster #5 Of 8), Eukaryotic Eukaryotes 224 0.36 Binding ≤ 10μM
    TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 2700 0.30 Binding ≤ 10μM
    Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 15 0.42 Functional ≤ 10μM
    Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 1970 0.31 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 36 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) 2.00 -4.42 -72.39 8 6 2 121 356.47 11 ↓

    Analogs

    6092591
    6092591
    6535291
    6535291

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]benzamidine 4-[5-[4-(N'-hydroxycarbamimidoyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 234 0.36 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 289 0.35 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) 1.42 4.26 -40.25 7 7 1 129 357.434 10 ↓
    Lo Low (pH 4.5-6) 1.42 4.21 -74.96 8 7 2 130 358.442 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: MI MI

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 3300 0.33 Binding ≤ 10μM
    Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 6 0.50 Functional ≤ 10μM
    Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 1500 0.35 Functional ≤ 10μM
    Z50461-1-O Leishmania Mexicana (cluster #1 Of 3), Other Other 10000 0.30 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 7 0.50 Functional ≤ 10μM
    Z81135-1-O L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 6), Other Other 8800 0.31 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) 0.72 3.89 -75.76 8 6 2 122 314.389 8 ↓

    Analogs

    75389
    75389

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3,5-dimethoxybenzoic-acid-(2,2,4-trimethyl-1H-quinolin-6-yl)-ester 3,5-dimethoxybenzoic-acid-(2,2,4…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 54 0.39 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) 4.91 2.02 -10.51 1 5 0 56 353.418 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,2,4-Trimethyl-1,2-dihydroquinolin-6-ol 2,2,4-Trimethyl-1,2-dihydroquino…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 780 0.61 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) 2.52 -1.63 -4.93 2 2 0 32 189.258 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: piperonyl-(2,2,4-trimethyl-1H-quinolin-6-yl)-ester piperonyl-(2,2,4-trimethyl-1H-qu…

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    Vendors

    And 3 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 300 0.37 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) 4.76 1.15 -10.13 1 5 0 56 337.375 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: acetic-acid-(1-acetyl-2,2,4-trimethyl-6-quinolyl)-ester acetic-acid-(1-acetyl-2,2,4-trim…

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    Vendors

    And 7 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 5300 0.37 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) 2.16 3.7 -10.64 0 4 0 46 273.332 2 ↓

    Analogs

    13858905
    13858905

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6966-25-2; nsc18758; sulfuric acid compound with N-(4'-((amino(imino)methyl)amino)[1,1'-biphenyl]-4-yl)guanidine (1:1) 6966-25-2; nsc18758; sulfuric ac…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 270 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) 1.60 6.02 -71.5 10 6 2 127 270.34 5 ↓
    Hi High (pH 8-9.5) 1.47 5.5 -37.19 9 6 1 128 269.332 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: BRN 3418497; Guanidine, 4,4'-methylenediphenyldi-; LS-73786; p,p'-Diguanidinodiphenylmethane BRN 3418497; Guanidine, 4,4'-met…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 32 0.50 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 161 0.45 Functional ≤ 10μM
    Z81135-4-O L6 (Skeletal Muscle Myoblast Cells) (cluster #4 Of 6), Other Other 2800 0.37 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) 1.77 -5.22 -71.17 10 6 2 127 284.367 6 ↓

    Parameters Provided:

    target.name = Z50725-1-O
target.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 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 'Z50725-1-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?target.name=Z50725-1-O&target.type=F10&filter.purchasability=purchasable

    Embed Link to Results

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