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

    Analogs

    8860523
    8860523
    14255579
    14255579
    17654196
    17654196
    38143169
    38143169
    43379726
    43379726

    Draw Identity 99% 90% 80% 70%

    Popular Name: LS-53244 LS-53244

    Find On: PubMed — Wikipedia — Google

    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PTAFR-2-E Platelet Activating Factor Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 1800 0.23 Functional ≤ 10μM
    Z50417-1-O Leishmania Infantum (cluster #1 Of 4), Other Other 820 0.24 Functional ≤ 10μM
    Z50607-9-O Human Immunodeficiency Virus 1 (cluster #9 Of 10), Other Other 920 0.24 Functional ≤ 10μM
    Z80156-3-O HL-60 (Promyeloblast Leukemia Cells) (cluster #3 Of 12), Other Other 260 0.26 Functional ≤ 10μM
    Z80156-3-O HL-60 (Promyeloblast Leukemia Cells) (cluster #3 Of 12), Other Other 6100 0.21 Functional ≤ 10μM
    Z80166-2-O HT-29 (Colon Adenocarcinoma Cells) (cluster #2 Of 12), Other Other 2000 0.23 Functional ≤ 10μM
    Z80186-3-O K562 (Erythroleukemia Cells) (cluster #3 Of 11), Other Other 6100 0.21 Functional ≤ 10μM
    Z80678-1-O AMML Cell Line (cluster #1 Of 1), Other Other 1350 0.23 Functional ≤ 10μM
    Z80678-1-O AMML Cell Line (cluster #1 Of 1), Other Other 3300 0.22 Functional ≤ 10μM
    Z80777-1-O CML/BC Cell Line (cluster #1 Of 1), Other Other 250 0.26 Functional ≤ 10μM
    Z80777-1-O CML/BC Cell Line (cluster #1 Of 1), Other Other 1500 0.23 Functional ≤ 10μM
    Z81245-2-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #2 Of 6), Other Other 3000 0.22 Functional ≤ 10μM
    Z81252-2-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #2 Of 11), Other Other 5000 0.21 Functional ≤ 10μM
    Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 4), Other Other 4960 0.21 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) 3.81 18.9 -48.04 0 7 0 77 523.736 27 ↓

    Analogs

    17654196
    17654196
    38143169
    38143169
    43379726
    43379726
    43379728
    43379728
    8195621
    8195621

    Draw Identity 99% 90% 80% 70%

    Popular Name: LS-53244 LS-53244

    Find On: PubMed — Wikipedia — Google

    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PTAFR-2-E Platelet Activating Factor Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 1800 0.23 Functional ≤ 10μM
    Z50417-1-O Leishmania Infantum (cluster #1 Of 4), Other Other 820 0.24 Functional ≤ 10μM
    Z50607-9-O Human Immunodeficiency Virus 1 (cluster #9 Of 10), Other Other 920 0.24 Functional ≤ 10μM
    Z80156-3-O HL-60 (Promyeloblast Leukemia Cells) (cluster #3 Of 12), Other Other 260 0.26 Functional ≤ 10μM
    Z80156-3-O HL-60 (Promyeloblast Leukemia Cells) (cluster #3 Of 12), Other Other 6100 0.21 Functional ≤ 10μM
    Z80166-2-O HT-29 (Colon Adenocarcinoma Cells) (cluster #2 Of 12), Other Other 2000 0.23 Functional ≤ 10μM
    Z80186-3-O K562 (Erythroleukemia Cells) (cluster #3 Of 11), Other Other 6100 0.21 Functional ≤ 10μM
    Z80678-1-O AMML Cell Line (cluster #1 Of 1), Other Other 1350 0.23 Functional ≤ 10μM
    Z80678-1-O AMML Cell Line (cluster #1 Of 1), Other Other 3300 0.22 Functional ≤ 10μM
    Z80777-1-O CML/BC Cell Line (cluster #1 Of 1), Other Other 250 0.26 Functional ≤ 10μM
    Z80777-1-O CML/BC Cell Line (cluster #1 Of 1), Other Other 1500 0.23 Functional ≤ 10μM
    Z81245-2-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #2 Of 6), Other Other 3000 0.22 Functional ≤ 10μM
    Z81252-2-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #2 Of 11), Other Other 5000 0.21 Functional ≤ 10μM
    Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 4), Other Other 4960 0.21 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

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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
    Z50417-2-O Leishmania Infantum (cluster #2 Of 4), Other Other 1000 0.53 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) 1.65 5.21 -13.81 1 6 0 88 237.24 2 ↓
    Mid Mid (pH 6-8) 2.58 3.94 -10.44 1 6 0 91 237.24 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-Benzothiazolamine, N,N-dimethyl-6-nitro- (9CI) 2-Benzothiazolamine, N,N-dimethy…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50417-3-O Leishmania Infantum (cluster #3 Of 4), Other Other 4000 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) 2.53 6.59 -7.9 0 5 0 62 223.257 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-nitro-2-piperidino-1,3-benzothiazole 6-nitro-2-piperidino-1,3-benzoth…

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    And 8 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50417-2-O Leishmania Infantum (cluster #2 Of 4), Other Other 6000 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) 3.44 -2.03 -5.55 0 5 0 61 263.322 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Ethanol, 2-[(6-amino-2-benzothiazolyl)amino]- (9CI) Ethanol, 2-[(6-amino-2-benzothia…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50417-3-O Leishmania Infantum (cluster #3 Of 4), Other Other 3000 0.55 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) 0.77 -0.41 -9.51 4 4 0 71 209.274 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N2,N2-dimethyl-1,3-benzothiazole-2,6-diamine N2,N2-dimethyl-1,3-benzothiazole…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50417-3-O Leishmania Infantum (cluster #3 Of 4), Other Other 2000 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) 1.65 3.76 -8.49 2 3 0 42 193.275 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(1-piperidyl)-1,3-benzothiazol-6-amine 2-(1-piperidyl)-1,3-benzothiazol…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50417-2-O Leishmania Infantum (cluster #2 Of 4), Other Other 10000 0.44 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) 2.56 5.8 -7.82 2 3 0 42 233.34 1 ↓

    Analogs

    14087743
    14087743
    38139357
    38139357
    43562168
    43562168
    44404231
    44404231

    Draw Identity 99% 90% 80% 70%

    Popular Name: Miltefosine Miltefosine

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    And 1 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z101870-1-O Leishmania Guyanensis (cluster #1 Of 2), Other Other 9500 0.26 Functional ≤ 10μM
    Z50417-1-O Leishmania Infantum (cluster #1 Of 4), Other Other 6700 0.27 Functional ≤ 10μM
    Z50457-3-O Leishmania Amazonensis (cluster #3 Of 3), Other Other 3120 0.29 Functional ≤ 10μM
    Z50458-2-O Leishmania Braziliensis (cluster #2 Of 4), Other Other 9000 0.26 Functional ≤ 10μM
    Z50459-4-O Leishmania Donovani (cluster #4 Of 8), Other Other 8720 0.26 Functional ≤ 10μM
    Z80166-9-O HT-29 (Colon Adenocarcinoma Cells) (cluster #9 Of 12), Other Other 6150 0.27 Functional ≤ 10μM
    Z80255-1-O MES-SA/DxS (Uterine Sarcoma Cells) (cluster #1 Of 2), Other Other 5350 0.27 Functional ≤ 10μM
    Z81024-4-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #4 Of 8), Other Other 6620 0.27 Functional ≤ 10μM
    Z81072-3-O Jurkat (Acute Leukemic T-cells) (cluster #3 Of 10), Other Other 10000 0.26 Functional ≤ 10μM
    Z81245-2-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #2 Of 6), Other Other 5000 0.27 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) 2.84 5.27 -48.07 0 5 0 58 407.576 20 ↓

    Analogs

    43562168
    43562168
    44404231
    44404231
    8214614
    8214614

    Draw Identity 99% 90% 80% 70%

    Popular Name: Miltefosine Miltefosine

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    And 1 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z101870-1-O Leishmania Guyanensis (cluster #1 Of 2), Other Other 9500 0.26 Functional ≤ 10μM
    Z50417-1-O Leishmania Infantum (cluster #1 Of 4), Other Other 6700 0.27 Functional ≤ 10μM
    Z50457-3-O Leishmania Amazonensis (cluster #3 Of 3), Other Other 3120 0.29 Functional ≤ 10μM
    Z50458-2-O Leishmania Braziliensis (cluster #2 Of 4), Other Other 9000 0.26 Functional ≤ 10μM
    Z50459-4-O Leishmania Donovani (cluster #4 Of 8), Other Other 8720 0.26 Functional ≤ 10μM
    Z80166-9-O HT-29 (Colon Adenocarcinoma Cells) (cluster #9 Of 12), Other Other 6150 0.27 Functional ≤ 10μM
    Z80255-1-O MES-SA/DxS (Uterine Sarcoma Cells) (cluster #1 Of 2), Other Other 5350 0.27 Functional ≤ 10μM
    Z81024-4-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #4 Of 8), Other Other 6620 0.27 Functional ≤ 10μM
    Z81072-3-O Jurkat (Acute Leukemic T-cells) (cluster #3 Of 10), Other Other 10000 0.26 Functional ≤ 10μM
    Z81245-2-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #2 Of 6), Other Other 5000 0.27 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) 2.84 16.88 -47.16 0 5 0 59 407.576 20 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Sitamaquine tosylate Sitamaquine tosylate

    Find On: PubMed — Wikipedia — Google

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50417-3-O Leishmania Infantum (cluster #3 Of 4), Other Other 7800 0.29 Functional ≤ 10μM
    Z50458-4-O Leishmania Braziliensis (cluster #4 Of 4), Other Other 9500 0.28 Functional ≤ 10μM
    Z50459-8-O Leishmania Donovani (cluster #8 Of 8), Other Other 9500 0.28 Functional ≤ 10μM
    Z50460-4-O Leishmania Major (cluster #4 Of 4), Other Other 4300 0.30 Functional ≤ 10μM
    Z50461-2-O Leishmania Mexicana (cluster #2 Of 3), Other Other 9500 0.28 Functional ≤ 10μM
    Z50462-1-O Leishmania Tropica (cluster #1 Of 1), Other Other 9500 0.28 Functional ≤ 10μM
    Z50717-1-O Leishmania Sp. (cluster #1 Of 1), Other Other 5700 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) 4.77 0.65 -37.65 2 4 1 38 344.523 11 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(E)-prop-1-enyl]quinoline 2-[(E)-prop-1-enyl]quinoline

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50417-3-O Leishmania Infantum (cluster #3 Of 4), Other Other 7000 0.56 Functional ≤ 10μM
    Z50457-2-O Leishmania Amazonensis (cluster #2 Of 3), Other Other 5000 0.57 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) 2.94 1.05 -6.89 0 1 0 13 169.227 1 ↓
    Lo Low (pH 4.5-6) 2.94 1.16 -24.66 1 1 1 14 170.235 1 ↓

    Analogs

    4566610
    4566610
    4566611
    4566611
    4566612
    4566612
    4566613
    4566613
    4566614
    4566614

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-Methyl-D-glucamine N-Methyl-D-glucamine

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    And 68 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50417-1-O Leishmania Infantum (cluster #1 Of 4), Other Other 7150 0.55 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) -2.68 -8.72 -43.82 7 6 1 118 196.223 6 ↓
    Hi High (pH 8-9.5) -2.68 -10.16 -8.89 6 6 0 113 195.215 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(6-benzoylaminoacridin-3-yl)benzamide N-(6-benzoylaminoacridin-3-yl)be…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50417-3-O Leishmania Infantum (cluster #3 Of 4), Other Other 4310 0.23 Functional ≤ 10μM
    Z80088-2-O CHO (Ovarian Cells) (cluster #2 Of 4), Other Other 260 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) 4.90 11.15 -16.9 2 5 0 71 417.468 4 ↓
    Lo Low (pH 4.5-6) 4.90 11.42 -38.06 3 5 1 72 418.476 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3,6-Diacetamidoacridine; 3,6-Bis(acetylamino)acridine; 3,6-Bis-monoacetaminoacridine 3,6-Diacetamidoacridine; 3,6-Bis…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50417-3-O Leishmania Infantum (cluster #3 Of 4), Other Other 4500 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) 1.55 4.92 -16.6 2 5 0 71 293.326 2 ↓
    Lo Low (pH 4.5-6) 1.55 5.3 -35.55 3 5 1 72 294.334 2 ↓

    Analogs

    14278466
    14278466

    Draw Identity 99% 90% 80% 70%

    Popular Name: KRX-0401 KRX-0401

    Find On: PubMed — Wikipedia — Google

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50417-1-O Leishmania Infantum (cluster #1 Of 4), Other Other 4200 0.24 Functional ≤ 10μM
    Z50459-4-O Leishmania Donovani (cluster #4 Of 8), Other Other 3020 0.25 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) 4.24 19.34 -56.13 0 5 0 59 461.668 20 ↓

    Analogs

    8214653
    8214653

    Draw Identity 99% 90% 80% 70%

    Popular Name: KRX-0401 KRX-0401

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50417-1-O Leishmania Infantum (cluster #1 Of 4), Other Other 4200 0.24 Functional ≤ 10μM
    Z50459-4-O Leishmania Donovani (cluster #4 Of 8), Other Other 3020 0.25 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) 4.24 19.34 -56.16 0 5 0 59 461.668 20 ↓

    Analogs

    3874185
    3874185

    Draw Identity 99% 90% 80% 70%

    Popular Name: MEFLOQUINE MEFLOQUINE

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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
    AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1221 0.32 Binding ≤ 10μM
    AA2AR-2-E Adenosine A2a Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 124 0.37 Binding ≤ 10μM
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 5623 0.28 Binding ≤ 10μM
    Z102013-2-O Plasmodium Malariae (cluster #2 Of 2), Other Other 47 0.39 Functional ≤ 10μM
    Z102015-1-O Plasmodium Vivax (cluster #1 Of 1), Other Other 9 0.43 Functional ≤ 10μM
    Z50417-3-O Leishmania Infantum (cluster #3 Of 4), Other Other 7000 0.28 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 91 0.38 Functional ≤ 10μM
    Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 8 0.44 Functional ≤ 10μM
    Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 7900 0.27 Functional ≤ 10μM
    Z80418-1-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #1 Of 2), Other Other 6500 0.28 ADME/T ≤ 10μM
    Z81135-3-O L6 (Skeletal Muscle Myoblast Cells) (cluster #3 Of 6), Other Other 4760 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) 4.24 6.7 -52.23 3 3 1 50 379.324 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Mefloquine hydrochloride Mefloquine hydrochloride

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    And 20 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AA2AR-2-E Adenosine A2a Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 6553 0.28 Binding ≤ 10μM
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 5250 0.28 Binding ≤ 10μM
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 5623 0.28 Binding ≤ 10μM
    Z102013-2-O Plasmodium Malariae (cluster #2 Of 2), Other Other 47 0.39 Functional ≤ 10μM
    Z102015-1-O Plasmodium Vivax (cluster #1 Of 1), Other Other 9 0.43 Functional ≤ 10μM
    Z50417-3-O Leishmania Infantum (cluster #3 Of 4), Other Other 7000 0.28 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5 0.45 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 91 0.38 Functional ≤ 10μM
    Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 8 0.44 Functional ≤ 10μM
    Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 7900 0.27 Functional ≤ 10μM
    Z80418-1-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #1 Of 2), Other Other 6500 0.28 ADME/T ≤ 10μM
    Z81135-3-O L6 (Skeletal Muscle Myoblast Cells) (cluster #3 Of 6), Other Other 4760 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) 4.24 6.35 -59.95 3 3 1 50 379.324 4 ↓
    Hi High (pH 8-9.5) 4.24 5.78 -11.48 2 3 0 45 378.316 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: MEFLOQUINE MEFLOQUINE

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 11 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 255 0.36 Binding ≤ 10μM
    AA2AR-2-E Adenosine A2a Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 61 0.39 Binding ≤ 10μM
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 5623 0.28 Binding ≤ 10μM
    Z102013-2-O Plasmodium Malariae (cluster #2 Of 2), Other Other 47 0.39 Functional ≤ 10μM
    Z102015-1-O Plasmodium Vivax (cluster #1 Of 1), Other Other 9 0.43 Functional ≤ 10μM
    Z50417-3-O Leishmania Infantum (cluster #3 Of 4), Other Other 7000 0.28 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 91 0.38 Functional ≤ 10μM
    Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 8 0.44 Functional ≤ 10μM
    Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 7900 0.27 Functional ≤ 10μM
    Z80418-1-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #1 Of 2), Other Other 6500 0.28 ADME/T ≤ 10μM
    Z81135-3-O L6 (Skeletal Muscle Myoblast Cells) (cluster #3 Of 6), Other Other 4760 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) 4.24 6.35 -59.95 3 3 1 50 379.324 4 ↓
    Hi High (pH 8-9.5) 4.24 5.69 -9.16 2 3 0 45 378.316 4 ↓

    Analogs

    537964
    537964

    Draw Identity 99% 90% 80% 70%

    Popular Name: MEFLOQUINE MEFLOQUINE

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 3 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 8607 0.27 Binding ≤ 10μM
    AA2AR-2-E Adenosine A2a Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 2534 0.30 Binding ≤ 10μM
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 5623 0.28 Binding ≤ 10μM
    Z102013-2-O Plasmodium Malariae (cluster #2 Of 2), Other Other 47 0.39 Functional ≤ 10μM
    Z102015-1-O Plasmodium Vivax (cluster #1 Of 1), Other Other 9 0.43 Functional ≤ 10μM
    Z50417-3-O Leishmania Infantum (cluster #3 Of 4), Other Other 7000 0.28 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 91 0.38 Functional ≤ 10μM
    Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 8 0.44 Functional ≤ 10μM
    Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 7900 0.27 Functional ≤ 10μM
    Z80418-1-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #1 Of 2), Other Other 6500 0.28 ADME/T ≤ 10μM
    Z81135-3-O L6 (Skeletal Muscle Myoblast Cells) (cluster #3 Of 6), Other Other 4760 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) 4.24 6.7 -52.4 3 3 1 50 379.324 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(Quinolin-2-yl)acrylaldehyde 3-(Quinolin-2-yl)acrylaldehyde

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50417-3-O Leishmania Infantum (cluster #3 Of 4), Other Other 2000 0.57 Functional ≤ 10μM
    Z50457-2-O Leishmania Amazonensis (cluster #2 Of 3), Other Other 4000 0.54 Functional ≤ 10μM
    Z50466-2-O Trypanosoma Cruzi (cluster #2 Of 8), Other Other 5000 0.53 Functional ≤ 10μM
    Z50587-3-O Homo Sapiens (cluster #3 Of 9), Other Other 9000 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) 2.38 1.03 -13.88 0 2 0 29 183.21 2 ↓
    Lo Low (pH 4.5-6) 2.38 1.15 -34.82 1 2 1 31 184.218 2 ↓

    Analogs

    5161759
    5161759
    5162156
    5162156
    5162919
    5162919
    5935126
    5935126
    6118850
    6118850

    Draw Identity 99% 90% 80% 70%

    Popular Name: Proflavine hemisulfate Proflavine hemisulfate

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 48 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50417-3-O Leishmania Infantum (cluster #3 Of 4), Other Other 1300 0.52 Functional ≤ 10μM
    Z80088-2-O CHO (Ovarian Cells) (cluster #2 Of 4), Other Other 520 0.55 Functional ≤ 10μM
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 2700 0.49 Functional ≤ 10μM
    Z81034-6-O A2780 (Ovarian Carcinoma Cells) (cluster #6 Of 10), Other Other 470 0.55 Functional ≤ 10μM
    Z80548-3-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 4), Other Other 2210 0.49 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) 1.27 3.23 -23.24 5 3 1 66 210.26 0 ↓
    Hi High (pH 8-9.5) 1.27 2.85 -13.27 4 3 0 65 209.252 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[2,6-bisnitro-4-(trifluoromethyl)anilino]phenol 3-[2,6-bisnitro-4-(trifluorometh…

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    Vendors

    And 2 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50417-2-O Leishmania Infantum (cluster #2 Of 4), Other Other 2200 0.33 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) 4.09 2.37 -8.17 2 8 0 123 343.217 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]aminophenol 2-[2,6-dinitro-4-(trifluoromethy…

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    Vendors

    And 2 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50417-2-O Leishmania Infantum (cluster #2 Of 4), Other Other 1100 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) 4.33 2.52 -8.04 2 8 0 123 343.217 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    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
    Z50417-2-O Leishmania Infantum (cluster #2 Of 4), Other Other 1000 0.38 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) 3.08 7.07 -39.62 0 6 -1 94 317.346 4 ↓
    Mid Mid (pH 6-8) 3.08 6.93 -9.6 1 6 0 92 318.354 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-methoxy-5-[3-(methylthio)-1,2,4-triazin-5-yl]-1,2,4-triazine 3-methoxy-5-[3-(methylthio)-1,2,…

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    Vendors

    And 2 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50417-3-O Leishmania Infantum (cluster #3 Of 4), Other Other 8600 0.44 Functional ≤ 10μM
    Z50459-3-O Leishmania Donovani (cluster #3 Of 8), Other Other 8000 0.45 Functional ≤ 10μM
    Z50725-2-O Trypanosoma Brucei Rhodesiense (cluster #2 Of 7), Other Other 5700 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) -0.53 -0.95 -6.21 0 7 0 87 236.26 3 ↓

    Parameters Provided:

    annotation.name = Z50417
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 'Z50417' AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?annotation.name=Z50417&filter.purchasability=purchasable

    Embed Link to Results

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