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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(2-pyridylmethyleneamino)BLAHamine N-(2-pyridylmethyleneamino)BLAHa…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z101873-1-O Leishmania Peruviana (cluster #1 Of 1), Other Other 700 0.39 Functional ≤ 10μM
    Z50457-1-O Leishmania Amazonensis (cluster #1 Of 3), Other Other 500 0.40 Functional ≤ 10μM
    Z50458-1-O Leishmania Braziliensis (cluster #1 Of 4), Other Other 600 0.40 Functional ≤ 10μM
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 3900 0.34 Functional ≤ 10μM
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 300 0.42 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) 2.72 -2.06 -15.43 1 5 0 63 309.398 3 ↓

    Analogs

    4473722
    4473722

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-cinnamylideneaminoBLAHamine N-cinnamylideneaminoBLAHamine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 1400 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) 4.64 -0.84 -11.78 1 4 0 50 334.448 4 ↓

    Analogs

    33908130
    33908130

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-bromobenzaldehyde 5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylhydrazone 2-bromobenzaldehyde 5,6,7,8-tetr…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50457-1-O Leishmania Amazonensis (cluster #1 Of 3), Other Other 1300 0.36 Functional ≤ 10μM
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 9300 0.31 Functional ≤ 10μM
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 7700 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) 4.65 -1.61 -11.73 1 4 0 50 387.306 3 ↓

    Analogs

    5054820
    5054820
    33924061
    33924061
    38194854
    38194854

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(4-isopropylphenyl)methyleneamino]BLAHamine N-[(4-isopropylphenyl)methylenea…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50457-1-O Leishmania Amazonensis (cluster #1 Of 3), Other Other 3600 0.30 Functional ≤ 10μM
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 5200 0.30 Functional ≤ 10μM
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 2900 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) 5.40 -0.23 -10.61 1 4 0 50 350.491 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Benznidazole Benznidazole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50422-1-O Entamoeba Histolytica (cluster #1 Of 5), Other Other 4270 0.40 Functional ≤ 10μM
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 8970 0.37 Functional ≤ 10μM
    Z50473-1-O Plasmodium Berghei (cluster #1 Of 5), Other Other 4070 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) 0.78 8.49 -18.62 1 7 0 93 260.253 5 ↓
    Ref Reference (pH 7) 0.96 5.63 -19.78 1 7 0 96 260.253 5 ↓
    Lo Low (pH 4.5-6) 0.78 8.96 -41.98 2 7 1 94 261.261 5 ↓

    Analogs

    7997571
    7997571

    Draw Identity 99% 90% 80% 70%

    Popular Name: Furazolidone Furazolidone

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50466-7-O Trypanosoma Cruzi (cluster #7 Of 8), Other Other 400 0.56 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) 0.83 2.48 -32.24 0 8 0 101 225.16 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC003755 DNC003755

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 52 0.41 Binding ≤ 10μM
    MK11-1-E MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.46 Functional ≤ 10μM
    MK12-1-E MAP Kinase P38 Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.46 Functional ≤ 10μM
    MK13-1-E MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.46 Functional ≤ 10μM
    MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.46 Functional ≤ 10μM
    Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 6 0.46 Functional ≤ 10μM
    Z50466-2-O Trypanosoma Cruzi (cluster #2 Of 8), Other Other 5000 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) 3.34 -1.68 -9.33 3 5 0 76 334.354 3 ↓
    Lo Low (pH 4.5-6) 3.34 -1.42 -81.02 5 5 2 79 336.37 3 ↓
    Lo Low (pH 4.5-6) 3.34 -1.57 -38.28 4 5 1 78 335.362 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2-nitrovinyl)quinoline 2-(2-nitrovinyl)quinoline

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50466-2-O Trypanosoma Cruzi (cluster #2 Of 8), Other Other 1000 0.56 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 7.21 -9.17 0 4 0 59 200.197 2 ↓
    Lo Low (pH 4.5-6) 2.00 7.42 -36.8 1 4 1 60 201.205 2 ↓

    Analogs

    4073970
    4073970
    4536598
    4536598
    8579261
    8579261
    11592912
    11592912
    11592913
    11592913

    Draw Identity 99% 90% 80% 70%

    Popular Name: CYCLOHEXIMIDE CYCLOHEXIMIDE

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.38 Binding ≤ 10μM
    Z50347-2-O Saccharomyces Cerevisiae (cluster #2 Of 3), Other Other 88 0.49 Functional ≤ 10μM
    Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 200 0.47 Functional ≤ 10μM
    Z50466-5-O Trypanosoma Cruzi (cluster #5 Of 8), Other Other 400 0.45 Functional ≤ 10μM
    Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 930 0.42 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 5000 0.37 Functional ≤ 10μM
    Z80026-2-O AGS (Gastric Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 3600 0.38 Functional ≤ 10μM
    Z80224-6-O MCF7 (Breast Carcinoma Cells) (cluster #6 Of 14), Other Other 1500 0.41 Functional ≤ 10μM
    Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 3500 0.38 Functional ≤ 10μM
    Z80485-2-O SK-MEL-28 (Melanoma Cells) (cluster #2 Of 6), Other Other 1000 0.42 Functional ≤ 10μM
    Z80490-1-O SK-MES-1 (cluster #1 Of 4), Other Other 2700 0.39 Functional ≤ 10μM
    Z80583-3-O Vero (Kidney Cells) (cluster #3 Of 7), Other Other 530 0.44 Functional ≤ 10μM
    Z80653-1-O 9L (Glioma Cells) (cluster #1 Of 2), Other Other 200 0.47 Functional ≤ 10μM
    Z80874-4-O CEM (T-cell Leukemia) (cluster #4 Of 7), Other Other 80 0.50 Functional ≤ 10μM
    Z81020-4-O HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other Other 2500 0.39 Functional ≤ 10μM
    Z81072-7-O Jurkat (Acute Leukemic T-cells) (cluster #7 Of 10), Other Other 930 0.42 Functional ≤ 10μM
    Z81170-3-O LNCaP (Prostate Carcinoma) (cluster #3 Of 5), Other Other 1200 0.41 Functional ≤ 10μM
    Z81247-6-O HeLa (Cervical Adenocarcinoma Cells) (cluster #6 Of 9), Other Other 533 0.44 Functional ≤ 10μM
    Z81252-4-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other Other 1200 0.41 Functional ≤ 10μM
    Z80005-2-O 3T3 (Fibroblast Cells) (cluster #2 Of 2), Other Other 912 0.42 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) 0.76 3.22 -17 2 5 0 83 281.352 3 ↓

    Analogs

    4245662
    4245662

    Draw Identity 99% 90% 80% 70%

    Popular Name: USP USP

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 631 0.19 Functional ≤ 10μM
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 5000 0.16 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) 2.83 -5.46 -64.32 4 10 1 119 612.751 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Azelnidipine Azelnidipine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 2900 0.18 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) 5.72 14.94 -32.01 1 10 -1 144 581.649 10 ↓
    Ref Reference (pH 7) 5.72 14.85 -31 1 10 -1 144 581.649 10 ↓
    Lo Low (pH 4.5-6) 5.72 17.46 -45.92 2 10 0 145 582.657 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Azelnidipine Azelnidipine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 2900 0.18 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) 5.72 14.61 -35.56 1 10 -1 144 581.649 10 ↓
    Lo Low (pH 4.5-6) 5.72 17.13 -44.76 2 10 0 145 582.657 10 ↓
    Lo Low (pH 4.5-6) 5.72 17.14 -42.97 2 10 0 145 582.657 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-((N'E)-N'-cinnamylidenehydrazino)thiazol-4-one 2-((N'E)-N'-cinnamylidenehydrazi…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50466-3-O Trypanosoma Cruzi (cluster #3 Of 8), Other Other 2300 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) 1.91 6.26 -9.86 1 4 0 54 245.307 3 ↓
    Hi High (pH 8-9.5) 1.91 5.14 -41.82 0 4 -1 56 244.299 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: hydrazinecarbothioamide, 2-(3-phenylpropylidene)- hydrazinecarbothioamide, 2-(3-ph…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 3700 0.54 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) 2.08 -3.04 -11.92 3 3 0 50 207.302 5 ↓

    Analogs

    12959788
    12959788
    12959792
    12959792
    8579322
    8579322

    Draw Identity 99% 90% 80% 70%

    Popular Name: Cinnamaldehyde thiosemicarbazone Cinnamaldehyde thiosemicarbazone

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50466-7-O Trypanosoma Cruzi (cluster #7 Of 8), Other Other 7400 0.51 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) 2.11 5.62 -11.77 3 3 0 50 205.286 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Terconazole Terconazole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP51A-1-E Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.21 Binding ≤ 10μM
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 400 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) 4.55 -1.13 -43.11 1 8 1 66 533.48 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(1,3-benzothiazol-2-ylmethyl)-1H-1,2-benzisothiazole-1,1,3(2H)-trione 2-(1,3-benzothiazol-2-ylmethyl)-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q53I59-1-E Cyclic Nucleotide Specific Phosphodiesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 5500 0.33 Binding ≤ 10μM
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 3300 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) 2.04 4.39 -17.5 0 5 0 67 330.39 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Posaconazole Posaconazole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 82 0.19 ADME/T ≤ 10μM
    Q96W81-1-F 14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal Fungi 73 0.20 Binding ≤ 10μM
    Q4WNT5-1-O 14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other Other 2690 0.15 Binding ≤ 10μM
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 80 0.19 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 -1.18 -20.69 1 12 0 115 700.791 12 ↓

    Analogs

    531272
    531272

    Draw Identity 99% 90% 80% 70%

    Popular Name: SIBUTRAMINE HYDROCHLORIDE SIBUTRAMINE HYDROCHLORIDE

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 8000 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) 5.00 10.53 -34.64 1 1 1 4 280.863 5 ↓

    Analogs

    4759
    4759

    Draw Identity 99% 90% 80% 70%

    Popular Name: SIBUTRAMINE HYDROCHLORIDE SIBUTRAMINE HYDROCHLORIDE

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 8000 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) 5.00 10.74 -33.26 1 1 1 4 280.863 5 ↓

    Analogs

    22064264
    22064264

    Draw Identity 99% 90% 80% 70%

    Popular Name: Mycophenolate mofetil Mycophenolate mofetil

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 7000 0.23 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) 2.82 6.63 -15.37 1 8 0 95 433.501 10 ↓
    Hi High (pH 8-9.5) 2.82 7.41 -55.75 0 8 -1 97 432.493 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N,N'-bis[(4-chlorophenyl)methyl]ethane-1,2-diamine N,N'-bis[(4-chlorophenyl)methyl]…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 2000 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) 4.04 7.95 -49.42 3 2 1 29 310.248 7 ↓

    Analogs

    38735350
    38735350
    38735353
    38735353

    Draw Identity 99% 90% 80% 70%

    Popular Name: Amlodipine Amlodipine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2344 0.28 Binding ≤ 10μM
    ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7943 0.26 Binding ≤ 10μM
    ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 5370 0.26 Binding ≤ 10μM
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.43 Binding ≤ 10μM
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
    CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
    CAC1E-1-E Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
    CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
    Z101865-1-O Leishmania Chagasi (cluster #1 Of 1), Other Other 5350 0.26 Functional ≤ 10μM
    Z50457-1-O Leishmania Amazonensis (cluster #1 Of 3), Other Other 2930 0.28 Functional ≤ 10μM
    Z50458-3-O Leishmania Braziliensis (cluster #3 Of 4), Other Other 3130 0.28 Functional ≤ 10μM
    Z50460-3-O Leishmania Major (cluster #3 Of 4), Other Other 3350 0.27 Functional ≤ 10μM
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 8070 0.25 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 3 0.43 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3 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) 2.58 7.61 -58.02 4 7 1 102 409.89 10 ↓
    Hi High (pH 8-9.5) 1.83 6.31 -39.45 2 7 -1 106 407.874 9 ↓
    Hi High (pH 8-9.5) 2.58 7.16 -13.89 3 7 0 100 408.882 10 ↓

    Analogs

    38735350
    38735350
    38735353
    38735353

    Draw Identity 99% 90% 80% 70%

    Popular Name: Amlodipine Amlodipine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2344 0.28 Binding ≤ 10μM
    ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7943 0.26 Binding ≤ 10μM
    ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 5370 0.26 Binding ≤ 10μM
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.43 Binding ≤ 10μM
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
    CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
    CAC1E-1-E Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
    CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
    Z101865-1-O Leishmania Chagasi (cluster #1 Of 1), Other Other 5350 0.26 Functional ≤ 10μM
    Z50457-1-O Leishmania Amazonensis (cluster #1 Of 3), Other Other 2930 0.28 Functional ≤ 10μM
    Z50458-3-O Leishmania Braziliensis (cluster #3 Of 4), Other Other 3130 0.28 Functional ≤ 10μM
    Z50460-3-O Leishmania Major (cluster #3 Of 4), Other Other 3350 0.27 Functional ≤ 10μM
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 8070 0.25 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 3 0.43 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3 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) 2.58 7.61 -60.61 4 7 1 102 409.89 10 ↓
    Hi High (pH 8-9.5) 2.58 7.17 -11.79 3 7 0 100 408.882 10 ↓
    Hi High (pH 8-9.5) 1.83 6.31 -39.43 2 7 -1 106 407.874 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: beta-Lapachone beta-Lapachone

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KD4DL-1-E Lysine-specific Demethylase 4D-like (cluster #1 Of 1), Eukaryotic Eukaryotes 3550 0.42 Binding ≤ 10μM
    Z101879-1-O Leptomonas Seymouri (cluster #1 Of 1), Other Other 400 0.50 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 6310 0.40 Functional ≤ 10μM
    Z50466-5-O Trypanosoma Cruzi (cluster #5 Of 8), Other Other 210 0.52 Functional ≤ 10μM
    Z80002-2-O 1A9 (Ovarian Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 800 0.47 Functional ≤ 10μM
    Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 7 0.63 Functional ≤ 10μM
    Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 1650 0.45 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 9960 0.39 Functional ≤ 10μM
    Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 1130 0.46 Functional ≤ 10μM
    Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 4210 0.42 Functional ≤ 10μM
    Z80980-1-O HOS (Osteosarcoma Cells) (cluster #1 Of 2), Other Other 1400 0.46 Functional ≤ 10μM
    Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 1800 0.45 Functional ≤ 10μM
    Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 250 0.51 Functional ≤ 10μM
    Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other Other 2100 0.44 ADME/T ≤ 10μM
    Z80156-4-O HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 4), Other Other 270 0.51 ADME/T ≤ 10μM
    Z80901-1-O HaCaT (Keratinocytes) (cluster #1 Of 2), Other Other 700 0.48 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) 2.95 8.03 -10.63 0 3 0 43 242.274 0 ↓

    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
    Z50466-7-O Trypanosoma Cruzi (cluster #7 Of 8), Other Other 2700 0.56 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) 1.22 2.47 -22.89 3 7 0 109 214.206 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N'-[6-(tert-butyl)thieno[3,2-d]pyrimidin-4-yl]thiophene-2-carbohydrazide N'-[6-(tert-butyl)thieno[3,2-d]p…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q53I59-1-E Cyclic Nucleotide Specific Phosphodiesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 6300 0.33 Binding ≤ 10μM
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 4800 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) 3.92 -3.8 -9.27 2 5 0 66 332.454 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl 2,5-dimethyl-6-[(5-phenyl-4H-1,2,4-triazol-3-yl)thio]pyrimidine-4-carboxylate ethyl 2,5-dimethyl-6-[(5-phenyl-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q53I59-1-E Cyclic Nucleotide Specific Phosphodiesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 4600 0.30 Binding ≤ 10μM
    Z50466-7-O Trypanosoma Cruzi (cluster #7 Of 8), Other Other 6400 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) 3.45 9.34 -10.58 1 7 0 94 355.423 6 ↓
    Hi High (pH 8-9.5) 3.45 9.08 -46.01 0 7 -1 92 354.415 6 ↓

    Analogs

    3978828
    3978828
    3978829
    3978829
    4273370
    4273370
    4273371
    4273371
    4273372
    4273372

    Draw Identity 99% 90% 80% 70%

    Popular Name: Ursolic acid Ursolic acid

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-2-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 1900 0.24 Binding ≤ 10μM
    DPOLB-2-E DNA Polymerase Beta (cluster #2 Of 3), Eukaryotic Eukaryotes 8500 0.22 Binding ≤ 10μM
    PA21B-3-E Phospholipase A2 Group 1B (cluster #3 Of 3), Eukaryotic Eukaryotes 2900 0.23 Binding ≤ 10μM
    PA2A-1-E Phospholipase A2 Isozyme PLA-A (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.24 Binding ≤ 10μM
    PA2GA-3-E Phospholipase A2, Membrane Associated (cluster #3 Of 3), Eukaryotic Eukaryotes 3 0.36 Binding ≤ 10μM
    PA2GD-2-E Group IID Secretory Phospholipase A2 (cluster #2 Of 3), Eukaryotic Eukaryotes 2500 0.24 Binding ≤ 10μM
    PA2GE-2-E Group IIE Secretory Phospholipase A2 (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.36 Binding ≤ 10μM
    PA2GF-2-E Group IIF Secretory Phospholipase A2 (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.36 Binding ≤ 10μM
    PTN1-3-E Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic Eukaryotes 3900 0.23 Binding ≤ 10μM
    PTN2-2-E T-cell Protein-tyrosine Phosphatase (cluster #2 Of 3), Eukaryotic Eukaryotes 6700 0.22 Binding ≤ 10μM
    PYGM-1-E Muscle Glycogen Phosphorylase (cluster #1 Of 4), Eukaryotic Eukaryotes 9000 0.21 Binding ≤ 10μM
    Q7T3S7-1-E Phospholipase A2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.24 Binding ≤ 10μM
    GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1430 0.25 Functional ≤ 10μM
    NR1H4-2-E Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
    Z50418-4-O Trypanosoma Brucei (cluster #4 Of 6), Other Other 4000 0.23 Functional ≤ 10μM
    Z50420-3-O Trypanosoma Brucei Brucei (cluster #3 Of 7), Other Other 2200 0.24 Functional ≤ 10μM
    Z50466-5-O Trypanosoma Cruzi (cluster #5 Of 8), Other Other 4000 0.23 Functional ≤ 10μM
    Z50472-2-O Toxoplasma Gondii (cluster #2 Of 4), Other Other 1000 0.25 Functional ≤ 10μM
    Z50607-8-O Human Immunodeficiency Virus 1 (cluster #8 Of 10), Other Other 1800 0.24 Functional ≤ 10μM
    Z80897-2-O H9 (T-lymphoid Cells) (cluster #2 Of 2), Other Other 4400 0.23 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) 6.79 12.05 -49.78 1 3 -1 60 455.703 1 ↓
    Lo Low (pH 4.5-6) 6.79 10.29 -5.45 2 3 0 58 456.711 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Cryptolepine hydrochloride Cryptolepine hydrochloride

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z103205-3-O A431 (cluster #3 Of 4), Other Other 340 0.50 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 440 0.49 Functional ≤ 10μM
    Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 440 0.49 Functional ≤ 10μM
    Z50466-2-O Trypanosoma Cruzi (cluster #2 Of 8), Other Other 1300 0.46 Functional ≤ 10μM
    Z80120-4-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #4 Of 5), Other Other 1440 0.45 Functional ≤ 10μM
    Z80682-11-O A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other Other 550 0.49 Functional ≤ 10μM
    Z81135-3-O L6 (Skeletal Muscle Myoblast Cells) (cluster #3 Of 4), Other Other 8100 0.40 Functional ≤ 10μM
    Z81225-2-O M109 (Lung Carcinoma Cells) (cluster #2 Of 2), Other Other 1000 0.47 Functional ≤ 10μM
    Z81240-1-O MAC15A (Colon Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 9650 0.39 Functional ≤ 10μM
    Z100094-1-O MLF (Lung Fibroblast Cells) (cluster #1 Of 1), Other Other 4900 0.41 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) 0.42 8.58 -23.57 1 2 1 20 233.294 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: chloroBLAH chloroBLAH

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50466-2-O Trypanosoma Cruzi (cluster #2 Of 8), Other Other 6700 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) 4.70 7.43 -8.22 1 2 0 29 252.704 0 ↓
    Mid Mid (pH 6-8) 4.70 7.83 -23.51 2 2 1 30 253.712 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [2-[(6-nitrobenzothiazol-2-yl)carbamoyl]phenyl] [2-[(6-nitrobenzothiazol-2-yl)ca…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50422-1-O Entamoeba Histolytica (cluster #1 Of 5), Other Other 3515 0.31 Functional ≤ 10μM
    Z50461-2-O Leishmania Mexicana (cluster #2 Of 3), Other Other 1350 0.33 Functional ≤ 10μM
    Z50466-7-O Trypanosoma Cruzi (cluster #7 Of 8), Other Other 4890 0.30 Functional ≤ 10μM
    Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 842 0.34 Functional ≤ 10μM
    Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 297 0.37 Functional ≤ 10μM
    Z50473-4-O Plasmodium Berghei (cluster #4 Of 5), Other Other 2420 0.31 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) 3.37 10.29 -18.57 1 8 0 114 357.347 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(Z)-[(E)-3-(5-nitro-2-furyl)prop-2-enylidene]amino]thiourea [(Z)-[(E)-3-(5-nitro-2-furyl)pro…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50466-7-O Trypanosoma Cruzi (cluster #7 Of 8), Other Other 3500 0.48 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) 1.27 3.95 -28.54 3 7 0 109 240.244 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3S,4R)-3,4-dipiperonyltetrahydrofuran-2-one (3S,4R)-3,4-dipiperonyltetrahydr…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50466-4-O Trypanosoma Cruzi (cluster #4 Of 8), Other Other 700 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) 3.02 0.84 -17.67 0 6 0 63 354.358 4 ↓

    Analogs

    7997796
    7997796
    537987
    537987

    Draw Identity 99% 90% 80% 70%

    Popular Name: Metergoline Metergoline

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.38 Binding ≤ 10μM
    5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 25 0.35 Binding ≤ 10μM
    5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.36 Binding ≤ 10μM
    5HT1F-1-E Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.36 Binding ≤ 10μM
    5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.42 Binding ≤ 10μM
    5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.42 Binding ≤ 10μM
    5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.42 Binding ≤ 10μM
    5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.38 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.24 Functional ≤ 10μM
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 4000 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) 3.87 12.27 -49.04 2 5 1 48 404.534 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,2-dimethyl-2H-1,3-benzimidazolediium-1,3-diolate 2,2-dimethyl-2H-1,3-benzimidazol…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50466-8-O Trypanosoma Cruzi (cluster #8 Of 8), Other Other 9000 0.54 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) 1.39 3.3 -19.01 0 4 0 58 178.191 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-anilino]methyl]imidazol-1-yl]methyl]-5-phenyl-aniline 2-[[5-[[4-(1,3-benzothiazol-2-yl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 0 0.00 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) 8.31 19.49 -13.94 3 5 0 69 563.73 8 ↓
    Mid Mid (pH 6-8) 8.31 20 -48.44 4 5 1 70 564.738 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: CB1954 CB1954

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q8X6S1-1-B Modulator Of Drug Activity A (cluster #1 Of 1), Bacterial Bacteria 890 0.47 Functional ≤ 10μM
    Z50418-2-O Trypanosoma Brucei (cluster #2 Of 6), Other Other 8000 0.40 Functional ≤ 10μM
    Z50466-4-O Trypanosoma Cruzi (cluster #4 Of 8), Other Other 570 0.49 Functional ≤ 10μM
    Z80133-1-O EMT6 (Mammary Carcinoma Cells) (cluster #1 Of 3), Other Other 98 0.55 Functional ≤ 10μM
    Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 760 0.48 Functional ≤ 10μM
    Z80593-1-O WiDr-NTR (cluster #1 Of 1), Other Other 1140 0.46 Functional ≤ 10μM
    Z81264-2-O V79 (Lung Fibroblasts) (cluster #2 Of 2), Other Other 36 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) 0.49 4.29 -16.48 2 9 0 138 252.186 4 ↓

    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: Lercanidipine Lercanidipine

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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
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 8430 0.16 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) 7.87 20.97 -50.94 2 9 1 115 612.747 14 ↓
    Hi High (pH 8-9.5) 7.87 19.19 -18.9 1 9 0 114 611.739 14 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Lercanidipine Lercanidipine

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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
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 8430 0.16 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) 7.87 21.02 -52.19 2 9 1 115 612.747 14 ↓
    Hi High (pH 8-9.5) 7.87 19.22 -17.68 1 9 0 114 611.739 14 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-Phenoxynaphthalene-1,4-dione 2-Phenoxynaphthalene-1,4-dione

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    Vendors

    Activity (Go SEA)

    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 1260 0.43 Functional ≤ 10μM
    Z50466-4-O Trypanosoma Cruzi (cluster #4 Of 8), Other Other 1260 0.43 Functional ≤ 10μM
    Z50725-3-O Trypanosoma Brucei Rhodesiense (cluster #3 Of 7), Other Other 80 0.52 Functional ≤ 10μM
    Z81135-2-O L6 (Skeletal Muscle Myoblast Cells) (cluster #2 Of 6), Other Other 5920 0.39 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) 3.35 8.65 -8.33 0 3 0 43 250.253 2 ↓

    Analogs

    5855933
    5855933
    34599078
    34599078
    1481864
    1481864
    2008786
    2008786
    3872987
    3872987

    Draw Identity 99% 90% 80% 70%

    Popular Name: Kainic Acid Kainic Acid

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    And 9 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AA3R-6-E Adenosine Receptor A3 (cluster #6 Of 6), Eukaryotic Eukaryotes 77 0.66 Binding ≤ 10μM
    GRIA1-3-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 7500 0.48 Binding ≤ 10μM
    GRIA2-3-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #3 Of 4), Eukaryotic Eukaryotes 6000 0.49 Binding ≤ 10μM
    GRIA3-3-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #3 Of 4), Eukaryotic Eukaryotes 6000 0.49 Binding ≤ 10μM
    GRIA4-3-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #3 Of 5), Eukaryotic Eukaryotes 1714 0.54 Binding ≤ 10μM
    GRIK1-3-E Glutamate Receptor Ionotropic Kainate 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 177 0.63 Binding ≤ 10μM
    GRIK2-2-E Glutamate Receptor Ionotropic Kainate 2 (cluster #2 Of 3), Eukaryotic Eukaryotes 53 0.68 Binding ≤ 10μM
    GRIK3-2-E Glutamate Receptor Ionotropic Kainate 3 (cluster #2 Of 3), Eukaryotic Eukaryotes 10 0.75 Binding ≤ 10μM
    GRIK4-2-E Glutamate Receptor Ionotropic Kainate 4 (cluster #2 Of 2), Eukaryotic Eukaryotes 7 0.76 Binding ≤ 10μM
    GRIK5-2-E Glutamate Receptor Ionotropic Kainate 5 (cluster #2 Of 2), Eukaryotic Eukaryotes 7 0.76 Binding ≤ 10μM
    GRIA1-3-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 7510 0.48 Functional ≤ 10μM
    GRIK2-2-E Glutamate Receptor Ionotropic Kainate 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 700 0.57 Functional ≤ 10μM
    Z50597-4-O Rattus Norvegicus (cluster #4 Of 5), Other Other 18 0.72 Binding ≤ 10μM
    Z50466-5-O Trypanosoma Cruzi (cluster #5 Of 8), Other Other 3000 0.52 Functional ≤ 10μM
    Z50597-6-O Rattus Norvegicus (cluster #6 Of 12), Other Other 3700 0.51 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 5.21 -88.22 2 5 -1 97 212.225 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Tipifarnib Tipifarnib

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    And 4 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    FNTA-1-E Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.33 Binding ≤ 10μM
    FNTB-1-E Protein Farnesyltransferase Beta Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 75 0.29 Binding ≤ 10μM
    PGTB1-1-E Geranylgeranyl Transferase Type I Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1100 0.25 Binding ≤ 10μM
    Q5EI73-1-E Protein Farnesyltransferase Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.32 Binding ≤ 10μM
    Q5EI74-1-E Protein Farnesyltransferase Beta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.32 Binding ≤ 10μM
    FNTA-1-E Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.29 Functional ≤ 10μM
    FNTB-1-E Protein Farnesyltransferase Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.29 Functional ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 4060 0.22 ADME/T ≤ 10μM
    Z50466-2-O Trypanosoma Cruzi (cluster #2 Of 8), Other Other 4 0.35 Functional ≤ 10μM
    Z80951-1-O NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other Other 2 0.36 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) 5.09 13.62 -14.28 2 5 0 66 489.406 4 ↓
    Mid Mid (pH 6-8) 5.09 14.08 -48.31 3 5 1 67 490.414 4 ↓
    Lo Low (pH 4.5-6) 5.09 14.29 -131.87 4 5 2 69 491.422 4 ↓

    Analogs

    968362
    968362
    5735828
    5735828
    7997825
    7997825

    Draw Identity 99% 90% 80% 70%

    Popular Name: Nifurtimox Nifurtimox

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50418-2-O Trypanosoma Brucei (cluster #2 Of 6), Other Other 4300 0.40 Functional ≤ 10μM
    Z50420-4-O Trypanosoma Brucei Brucei (cluster #4 Of 7), Other Other 6000 0.38 Functional ≤ 10μM
    Z50466-7-O Trypanosoma Cruzi (cluster #7 Of 8), Other Other 9500 0.37 Functional ≤ 10μM
    Z50691-1-O Trypanosoma Brucei Gambiense (cluster #1 Of 1), Other Other 260 0.49 Functional ≤ 10μM
    Z50725-2-O Trypanosoma Brucei Rhodesiense (cluster #2 Of 7), Other Other 2000 0.42 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) 0.71 1.85 -30.01 0 8 0 109 287.297 3 ↓

    Analogs

    5735828
    5735828
    7997825
    7997825
    542
    542

    Draw Identity 99% 90% 80% 70%

    Popular Name: Nifurtimox Nifurtimox

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50418-2-O Trypanosoma Brucei (cluster #2 Of 6), Other Other 4300 0.40 Functional ≤ 10μM
    Z50420-4-O Trypanosoma Brucei Brucei (cluster #4 Of 7), Other Other 6000 0.38 Functional ≤ 10μM
    Z50466-7-O Trypanosoma Cruzi (cluster #7 Of 8), Other Other 9500 0.37 Functional ≤ 10μM
    Z50691-1-O Trypanosoma Brucei Gambiense (cluster #1 Of 1), Other Other 260 0.49 Functional ≤ 10μM
    Z50725-2-O Trypanosoma Brucei Rhodesiense (cluster #2 Of 7), Other Other 2000 0.42 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) 0.71 1.85 -29.86 0 8 0 109 287.297 3 ↓

    Analogs

    37121385
    37121385

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3,3',4',5-Tetrachlorosalicylanilide 3,3',4',5-Tetrachlorosalicylanilide

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    And 5 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50466-4-O Trypanosoma Cruzi (cluster #4 Of 8), Other Other 8000 0.36 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) 5.65 -1.34 -10.05 2 3 0 49 351.016 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Lomerizine hydrochloride Lomerizine hydrochloride

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    And 13 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CA2D1-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 90 0.29 Binding ≤ 10μM
    CAC1B-1-E Voltage-gated N-type Calcium Channel Alpha-1B Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.29 Binding ≤ 10μM
    CACB1-1-E Voltage-dependent L-type Calcium Channel Subunit Beta-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 90 0.29 Binding ≤ 10μM
    P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.31 Binding ≤ 10μM
    SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.31 Binding ≤ 10μM
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 9000 0.21 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) 4.97 12.82 -48.51 1 5 1 35 469.552 8 ↓
    Mid Mid (pH 6-8) 4.97 10.52 -9.52 0 5 0 34 468.544 8 ↓
    Mid Mid (pH 6-8) 4.97 12.37 -49.34 1 5 1 35 469.552 8 ↓

    Analogs

    4521067
    4521067

    Draw Identity 99% 90% 80% 70%

    Popular Name: oxazine 1 perchlorate oxazine 1 perchlorate

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    And 4 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5 0.48 Functional ≤ 10μM
    Z50459-8-O Leishmania Donovani (cluster #8 Of 8), Other Other 214 0.39 Functional ≤ 10μM
    Z50466-2-O Trypanosoma Cruzi (cluster #2 Of 8), Other Other 36 0.43 Functional ≤ 10μM
    Z50725-7-O Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), Other Other 228 0.39 Functional ≤ 10μM
    Z81135-5-O L6 (Skeletal Muscle Myoblast Cells) (cluster #5 Of 6), Other Other 6700 0.30 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) 1.82 11.31 -9.05 0 4 0 31 324.448 6 ↓
    Ref Reference (pH 7) 0.96 10.23 -19.87 0 4 1 32 324.448 5 ↓

    Analogs

    1530638
    1530638

    Draw Identity 99% 90% 80% 70%

    Popular Name: Fluoxetine hydrochloride Fluoxetine hydrochloride

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    And 51 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT1A-3-E Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 15 0.50 Binding ≤ 10μM
    5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 15 0.50 Binding ≤ 10μM
    5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 15 0.50 Binding ≤ 10μM
    5HT1F-2-E Serotonin 1f (5-HT1f) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 15 0.50 Binding ≤ 10μM
    ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 130 0.44 Binding ≤ 10μM
    ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1920 0.36 Binding ≤ 10μM
    ADA2B-3-E Alpha-2b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 1920 0.36 Binding ≤ 10μM
    ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1920 0.36 Binding ≤ 10μM
    HRH3-2-E Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 7300 0.33 Binding ≤ 10μM
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 5820 0.33 Binding ≤ 10μM
    Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.36 Binding ≤ 10μM
    Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 176 0.43 Binding ≤ 10μM
    SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 563 0.40 Binding ≤ 10μM
    SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 11 0.51 Binding ≤ 10μM
    SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 8300 0.32 Binding ≤ 10μM
    SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.52 Functional ≤ 10μM
    Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 605 0.40 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3162 0.35 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3981 0.34 Functional ≤ 10μM
    Z50466-4-O Trypanosoma Cruzi (cluster #4 Of 8), Other Other 7000 0.33 Functional ≤ 10μM
    Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 33 0.48 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 8 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) 4.53 9.16 -43.81 2 2 1 26 310.339 7 ↓

    Parameters Provided:

    annotation.name = Z50466
anotation.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 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 'Z50466' AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?annotation.name=Z50466&filter.purchasability=purchasable

    Embed Link to Results

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