UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

31559575
31559575

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Popular Name: Metronidazole Metronidazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103176-2-O Entamoeba Invadens (cluster #2 Of 2), Other Other 3000 0.64 Functional ≤ 10μM
Z50422-2-O Entamoeba Histolytica (cluster #2 Of 5), Other Other 771 0.71 Functional ≤ 10μM
Z50467-3-O Trichomonas Vaginalis (cluster #3 Of 3), Other Other 720 0.72 Functional ≤ 10μM
Z50468-1-O Giardia Intestinalis (cluster #1 Of 4), Other Other 5360 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) -0.47 2.66 -8.36 1 6 0 84 171.156 3 ↓

Analogs

5378904
5378904

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Popular Name: Nitazoxanide Nitazoxanide

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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 504 0.42 Functional ≤ 10μM
Z50424-1-O Cryptosporidium Parvum (cluster #1 Of 2), Other Other 3800 0.36 Functional ≤ 10μM
Z50461-2-O Leishmania Mexicana (cluster #2 Of 3), Other Other 6180 0.35 Functional ≤ 10μM
Z50467-1-O Trichomonas Vaginalis (cluster #1 Of 3), Other Other 68 0.48 Functional ≤ 10μM
Z50468-1-O Giardia Intestinalis (cluster #1 Of 4), Other Other 1214 0.39 Functional ≤ 10μM
Z50473-1-O Plasmodium Berghei (cluster #1 Of 5), Other Other 3890 0.36 Functional ≤ 10μM
Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 590 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) 2.02 7.98 -18.51 1 8 0 114 307.287 5 ↓
Hi High (pH 8-9.5) 1.54 6.55 -43.57 0 8 -1 120 306.279 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Albendazole Albendazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100715-2-O Nippostrongylus Brasiliensis (cluster #2 Of 2), Other Other 340 0.50 Functional ≤ 10μM
Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 1592 0.45 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 37 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) 2.92 5.45 -8.46 2 5 0 70 265.338 4 ↓
Ref Reference (pH 7) 2.92 5.45 -9.77 2 5 0 70 265.338 4 ↓

Analogs

5329781
5329781
4578540
4578540

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Popular Name: 2-Hydroxy-N-(5-nitrothiazol-2-yl)benzamide 2-Hydroxy-N-(5-nitrothiazol-2-yl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-2-O Entamoeba Histolytica (cluster #2 Of 5), Other Other 1229 0.46 Functional ≤ 10μM
Z50461-2-O Leishmania Mexicana (cluster #2 Of 3), Other Other 6190 0.41 Functional ≤ 10μM
Z50467-1-O Trichomonas Vaginalis (cluster #1 Of 3), Other Other 211 0.52 Functional ≤ 10μM
Z50468-1-O Giardia Intestinalis (cluster #1 Of 4), Other Other 716 0.48 Functional ≤ 10μM
Z50473-1-O Plasmodium Berghei (cluster #1 Of 5), Other Other 5240 0.41 Functional ≤ 10μM
Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 460 0.49 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) 2.45 4.5 -15.06 2 7 0 108 265.25 3 ↓
Hi High (pH 8-9.5) 2.45 5.5 -53.82 1 7 -1 111 264.242 3 ↓

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: 2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide 2-hydroxy-N-(6-nitro-1,3-benzoth…

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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 8021 0.32 Functional ≤ 10μM
Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 2147 0.36 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 590 0.40 Functional ≤ 10μM
Z50473-4-O Plasmodium Berghei (cluster #4 Of 5), Other Other 2370 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) 3.81 6.78 -15.07 2 7 0 108 315.31 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6-Dichloro-2-pentafluoroethyl benzimidazole; Benzimidazole, 5,6-dichloro-2-pentafluoroethyl-; LS-32830 5,6-Dichloro-2-pentafluoroethyl …

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 302 0.51 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 562 0.49 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 6.39 -4.33 1 2 0 29 305.033 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Amino-6-chlorobenzimidazole 2-Amino-6-chlorobenzimidazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT3A-4-E Serotonin 3a (5-HT3a) Receptor (cluster #4 Of 5), Eukaryotic Eukaryotes 725 0.78 Binding ≤ 10μM
5HT3B-2-E Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 725 0.78 Binding ≤ 10μM
5HT3C-2-E Serotonin 3c (5-HT3c) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 725 0.78 Binding ≤ 10μM
5HT3D-2-E Serotonin 3d (5-HT3d) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 725 0.78 Binding ≤ 10μM
5HT3E-2-E Serotonin 3e (5-HT3e) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 725 0.78 Binding ≤ 10μM
Z50422-3-O Entamoeba Histolytica (cluster #3 Of 5), Other Other 125 0.88 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 30 0.96 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.89 4.14 -11.24 3 3 0 55 167.599 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-Methyl-2-trifluoromethylbenzimidazole 1-Methyl-2-trifluoromethylbenzim…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-3-O Entamoeba Histolytica (cluster #3 Of 5), Other Other 40 0.74 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 64 0.72 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) 2.50 2.41 -7.69 0 2 0 18 200.163 1 ↓

Analogs

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Popular Name: 5,6-DICHLOROBENZIMIDAZOLE 5,6-DICHLOROBENZIMIDAZOLE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-3-O Entamoeba Histolytica (cluster #3 Of 5), Other Other 96 0.89 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 358 0.82 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) 2.69 5.13 -7.53 1 2 0 29 187.029 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Aminobenzimidazole 2-Aminobenzimidazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-3-O Entamoeba Histolytica (cluster #3 Of 5), Other Other 114 0.97 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 1902 0.80 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) 1.23 4.15 -27.68 4 3 1 56 134.162 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Benzimidazole Benzimidazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-3-O Entamoeba Histolytica (cluster #3 Of 5), Other Other 42 1.15 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 8 1.26 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) 1.43 4.16 -8.41 1 2 0 29 118.139 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Methylbenzimidazole 2-Methylbenzimidazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-3-O Entamoeba Histolytica (cluster #3 Of 5), Other Other 7 1.14 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 317 0.91 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) 1.52 3.99 -8.65 1 2 0 29 132.166 0 ↓

Analogs

1758871
1758871

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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: 1-(6-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-one 1-(6-chloro-1-methyl-1H-1,3-benz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 228 0.66 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 67 0.72 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) 2.15 6.06 -5.69 0 3 0 35 208.648 1 ↓

Analogs

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Popular Name: 1-(1-methyl-1H-benzimidazol-2-yl)ethanone 1-(1-methyl-1H-benzimidazol-2-yl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 210 0.72 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 86 0.76 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) 1.50 5.57 -7.6 0 3 0 35 174.203 1 ↓

Analogs

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Popular Name: 1-Methylbenzimidazole-2-carboxamide 1-Methylbenzimidazole-2-carboxamide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 166 0.73 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 94 0.76 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) 0.42 1.76 -8.35 2 4 0 61 175.191 1 ↓

Analogs

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Popular Name: 1-(6-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-ol 1-(6-chloro-1-methyl-1H-1,3-benz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 109 0.70 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 71 0.71 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) 1.82 3.34 -7.16 1 3 0 38 210.664 1 ↓
Lo Low (pH 4.5-6) 1.82 3.97 -29.27 2 3 1 39 211.672 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(6-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-ol 1-(6-chloro-1-methyl-1H-1,3-benz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 109 0.70 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 71 0.71 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) 1.82 3.35 -7.19 1 3 0 38 210.664 1 ↓
Lo Low (pH 4.5-6) 1.82 3.95 -29.2 2 3 1 39 211.672 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 1-methyl-1H-benzo[d]imidazole-2-carboxylate Ethyl 1-methyl-1H-benzo[d]imidaz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 86 0.66 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 69 0.67 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) 1.81 6.45 -8.63 0 4 0 44 204.229 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-ol 1-(1-methyl-1H-1,3-benzodiazol-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 167 0.73 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 68 0.77 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) 1.17 2.84 -8.89 1 3 0 38 176.219 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-ol 1-(1-methyl-1H-1,3-benzodiazol-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 167 0.73 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 68 0.77 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) 1.17 2.79 -13.01 1 3 0 38 176.219 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 19 0.68 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 48 0.64 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) 2.46 6.96 -6.3 0 4 0 44 238.674 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 27 0.66 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 40 0.65 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.46 6.97 -7.38 0 4 0 44 238.674 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-ol 1-(5-chloro-1-methyl-1H-1,3-benz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 95 0.70 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 38 0.74 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) 1.82 3.35 -8.28 1 3 0 38 210.664 1 ↓
Lo Low (pH 4.5-6) 1.82 3.81 -27.57 2 3 1 39 211.672 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-ol 1-(5-chloro-1-methyl-1H-1,3-benz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 95 0.70 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 38 0.74 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) 1.82 3.36 -8.28 1 3 0 38 210.664 1 ↓
Lo Low (pH 4.5-6) 1.82 4.24 -27.23 2 3 1 39 211.672 1 ↓

Analogs

5386157
5386157

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-5-nitro-2-styryl-imidazole 1-methyl-5-nitro-2-styryl-imidazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50468-1-O Giardia Intestinalis (cluster #1 Of 4), Other Other 39 0.61 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.56 9.4 -7.51 0 5 0 64 229.239 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-one 1-(5-chloro-1-methyl-1H-1,3-benz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 132 0.69 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 50 0.73 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) 2.15 6.07 -6.35 0 3 0 35 208.648 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N,1-trimethylbenzimidazole-2-carboxamide N,N,1-trimethylbenzimidazole-2-c…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 431 0.59 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 512 0.59 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) 1.04 5.75 -8.51 0 4 0 38 203.245 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K96189811-001-01-8 BRD-K96189811-001-01-8

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-3-O Entamoeba Histolytica (cluster #3 Of 5), Other Other 22 0.77 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 1282 0.59 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 4.81 -5.82 1 2 0 29 220.581 1 ↓
Ref Reference (pH 7) 3.08 4.8 -4.59 1 2 0 29 220.581 1 ↓
Hi High (pH 8-9.5) 3.08 4.38 -30.99 0 2 -1 27 219.573 1 ↓

Analogs

6535287
6535287
6535291
6535291
6535292
6535292
34928597
34928597

Draw Identity 99% 90% 80% 70%

Popular Name: Pentamidine isethionate Pentamidine isethionate

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

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.49 5.45 -74.02 8 6 2 122 342.443 10 ↓
Hi High (pH 8-9.5) 1.68 1.99 -2.42 1 1 0 20 114.188 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(Trifluoromethyl)benzimidazole 2-(Trifluoromethyl)benzimidazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-3-O Entamoeba Histolytica (cluster #3 Of 5), Other Other 69 0.77 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 107 0.75 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) 2.43 4.29 -6.54 1 2 0 29 186.136 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6-Dichloro-2-(trifluoromethyl)-1H-benzimidazole 5,6-Dichloro-2-(trifluoromethyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-3-O Entamoeba Histolytica (cluster #3 Of 5), Other Other 11 0.74 Functional ≤ 10μM
Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 235 0.62 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 78 0.66 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) 3.69 5.24 -6.23 1 2 0 29 255.026 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6-dichloro-2-(methylthio)-1H-benzo[d]imidazole 5,6-dichloro-2-(methylthio)-1H-b…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-3-O Entamoeba Histolytica (cluster #3 Of 5), Other Other 356 0.69 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 227 0.72 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) 3.61 -1.66 -4.94 1 2 0 28 233.123 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-Chloro-1H-benzimidazole-2-thiol 6-Chloro-1H-benzimidazole-2-thiol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-3-O Entamoeba Histolytica (cluster #3 Of 5), Other Other 5 1.06 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 81 0.90 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) 2.07 4.67 -10.85 2 2 0 32 184.651 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Chlorobenzimidazole 5-Chlorobenzimidazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-3-O Entamoeba Histolytica (cluster #3 Of 5), Other Other 39 1.04 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 282 0.92 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 4.66 -8.26 1 2 0 29 152.584 0 ↓
Lo Low (pH 4.5-6) 2.08 5.14 -36.66 2 2 1 30 153.592 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Mercaptobenzimidazole 2-Mercaptobenzimidazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-3-O Entamoeba Histolytica (cluster #3 Of 5), Other Other 133 0.96 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 40 1.04 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.42 4.15 -12.2 2 2 0 32 150.206 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Carbendazim Carbendazim

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z101892-1-O Magnaporthe Oryzae (cluster #1 Of 1), Other Other 5000 0.53 Functional ≤ 10μM
Z103181-1-O Microdochium Nivale (cluster #1 Of 1), Other Other 2600 0.56 Functional ≤ 10μM
Z50422-3-O Entamoeba Histolytica (cluster #3 Of 5), Other Other 204 0.67 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 57 0.72 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) 1.63 2.81 -9.9 2 5 0 70 191.19 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6-dichloro-1H-benzo[d]imidazole-2-thiol 5,6-dichloro-1H-benzo[d]imidazol…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-3-O Entamoeba Histolytica (cluster #3 Of 5), Other Other 55 0.85 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 78 0.83 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 -3.21 -9.77 2 2 0 32 219.096 0 ↓

Analogs

26286725
26286725

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-3-O Entamoeba Histolytica (cluster #3 Of 5), Other Other 46 0.64 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 127 0.60 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) 2.72 5.1 -5.23 2 5 0 67 260.08 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6-DICHLORO-2-METHYLBENZIMIDAZOLE 5,6-DICHLORO-2-METHYLBENZIMIDAZOLE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-3-O Entamoeba Histolytica (cluster #3 Of 5), Other Other 25 0.89 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 65 0.84 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) 2.78 -1.08 -7.16 1 2 0 29 201.056 0 ↓

Analogs

13284903
13284903

Draw Identity 99% 90% 80% 70%

Popular Name: Methyl (6-chloro-1H-benzo[d]imidazol-2-yl)carbamate Methyl (6-chloro-1H-benzo[d]imid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-3-O Entamoeba Histolytica (cluster #3 Of 5), Other Other 350 0.60 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 66 0.67 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) 2.29 3.3 -9.14 2 5 0 70 225.635 1 ↓
Mid Mid (pH 6-8) 2.29 3.31 -8.18 2 5 0 70 225.635 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6-Dichloro-1H-benzo[d]imidazol-2-amine 5,6-Dichloro-1H-benzo[d]imidazol…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-3-O Entamoeba Histolytica (cluster #3 Of 5), Other Other 59 0.84 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 218 0.78 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) 2.49 4.65 -7.42 3 3 0 55 202.044 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-Chloro-2-(methylthio)-1h-benzo[d]imidazole 6-Chloro-2-(methylthio)-1h-benzo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-3-O Entamoeba Histolytica (cluster #3 Of 5), Other Other 192 0.78 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 5 0.97 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) 3.00 4.9 -6.15 1 2 0 29 198.678 1 ↓
Lo Low (pH 4.5-6) 3.00 5.26 -26.82 2 2 1 30 199.686 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Chloro-2-methyl-1H-benzo[d]imidazole 5-Chloro-2-methyl-1H-benzo[d]imi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-3-O Entamoeba Histolytica (cluster #3 Of 5), Other Other 84 0.90 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 156 0.87 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) 2.17 4.51 -7.88 1 2 0 29 166.611 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(Methylthio)benzimidazole 2-(Methylthio)benzimidazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-3-O Entamoeba Histolytica (cluster #3 Of 5), Other Other 393 0.82 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 45 0.94 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) 2.35 -1.38 -6.89 1 2 0 29 164.233 1 ↓

Analogs

1530861
1530861
5850156
5850156
5850183
5850183
6424763
6424763
19144226
19144226

Draw Identity 99% 90% 80% 70%

Popular Name: Chloroquine diphosphate Chloroquine diphosphate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRP1-1-E Histidine-rich Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.41 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 2512 0.36 Binding ≤ 10μM
NQO2-1-E Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 1500 0.37 Binding ≤ 10μM
PRIO-1-E Prion Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.34 Binding ≤ 10μM
HRP1-1-E Histidine-rich Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 77 0.45 Functional ≤ 10μM
Z100275-1-O Hemozoin (cluster #1 Of 1), Other Other 400 0.41 Binding ≤ 10μM
Z100275-1-O Hemozoin (cluster #1 Of 1), Other Other 77 0.45 Functional ≤ 10μM
Z100498-2-O Hepatocytes (cluster #2 Of 2), Other Other 1900 0.36 Functional ≤ 10μM
Z101682-1-O BK Polyomavirus (cluster #1 Of 2), Other Other 1700 0.37 Functional ≤ 10μM
Z102013-2-O Plasmodium Malariae (cluster #2 Of 2), Other Other 14 0.50 Functional ≤ 10μM
Z102015-1-O Plasmodium Vivax (cluster #1 Of 1), Other Other 90 0.45 Functional ≤ 10μM
Z50136-2-O Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #2 Of 3), Other Other 167 0.43 Functional ≤ 10μM
Z50424-2-O Cryptosporidium Parvum (cluster #2 Of 2), Other Other 27 0.48 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 100 0.45 Functional ≤ 10μM
Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 900 0.38 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 401 0.41 Functional ≤ 10μM
Z50473-4-O Plasmodium Berghei (cluster #4 Of 5), Other Other 72 0.45 Functional ≤ 10μM
Z50474-1-O Plasmodium Yoelii (cluster #1 Of 1), Other Other 106 0.44 Functional ≤ 10μM
Z80136-1-O FM3A (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 0 0.00 Functional ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other Other 40 0.47 Functional ≤ 10μM
Z81138-1-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other Other 4000 0.34 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 9670 0.32 Functional ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 2), Other Other 5100 0.34 ADME/T ≤ 10μM
Z80186-3-O K562 (Erythroleukemia Cells) (cluster #3 Of 3), Other Other 32 0.48 ADME/T ≤ 10μM
Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 64 0.46 ADME/T ≤ 10μM
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 1), Other Other 8300 0.32 ADME/T ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 3), Other Other 600 0.40 ADME/T ≤ 10μM
Z81135-5-O L6 (Skeletal Muscle Myoblast Cells) (cluster #5 Of 6), Other Other 7700 0.33 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) 5.01 10.55 -81.59 3 3 2 31 321.896 8 ↓

Analogs

5850156
5850156
5850183
5850183
6424763
6424763
19144226
19144226
19144231
19144231

Draw Identity 99% 90% 80% 70%

Popular Name: Chloroquine diphosphate Chloroquine diphosphate

Find On: PubMed — Wikipedia — Google

Vendors

And 64 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRP1-1-E Histidine-rich Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.41 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 2512 0.36 Binding ≤ 10μM
NQO2-1-E Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 1500 0.37 Binding ≤ 10μM
PRIO-1-E Prion Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.34 Binding ≤ 10μM
HRP1-1-E Histidine-rich Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 77 0.45 Functional ≤ 10μM
Z100275-1-O Hemozoin (cluster #1 Of 1), Other Other 400 0.41 Binding ≤ 10μM
Z100275-1-O Hemozoin (cluster #1 Of 1), Other Other 77 0.45 Functional ≤ 10μM
Z100498-2-O Hepatocytes (cluster #2 Of 2), Other Other 1900 0.36 Functional ≤ 10μM
Z101682-1-O BK Polyomavirus (cluster #1 Of 2), Other Other 1700 0.37 Functional ≤ 10μM
Z102013-2-O Plasmodium Malariae (cluster #2 Of 2), Other Other 14 0.50 Functional ≤ 10μM
Z102015-1-O Plasmodium Vivax (cluster #1 Of 1), Other Other 90 0.45 Functional ≤ 10μM
Z50136-2-O Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #2 Of 3), Other Other 167 0.43 Functional ≤ 10μM
Z50424-2-O Cryptosporidium Parvum (cluster #2 Of 2), Other Other 27 0.48 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 100 0.45 Functional ≤ 10μM
Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 900 0.38 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 401 0.41 Functional ≤ 10μM
Z50473-4-O Plasmodium Berghei (cluster #4 Of 5), Other Other 72 0.45 Functional ≤ 10μM
Z50474-1-O Plasmodium Yoelii (cluster #1 Of 1), Other Other 106 0.44 Functional ≤ 10μM
Z80136-1-O FM3A (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 0 0.00 Functional ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other Other 40 0.47 Functional ≤ 10μM
Z81138-1-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other Other 4000 0.34 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 9670 0.32 Functional ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 2), Other Other 5100 0.34 ADME/T ≤ 10μM
Z80186-3-O K562 (Erythroleukemia Cells) (cluster #3 Of 3), Other Other 32 0.48 ADME/T ≤ 10μM
Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 64 0.46 ADME/T ≤ 10μM
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 1), Other Other 8300 0.32 ADME/T ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 3), Other Other 600 0.40 ADME/T ≤ 10μM
Z81135-5-O L6 (Skeletal Muscle Myoblast Cells) (cluster #5 Of 6), Other Other 7700 0.33 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) 5.01 10.55 -81.48 3 3 2 31 321.896 8 ↓

Analogs

34617988
34617988

Draw Identity 99% 90% 80% 70%

Popular Name: N1-(7-Chloroquinolin-4-yl)ethane-1,2-diamine N1-(7-Chloroquinolin-4-yl)ethane…

Find On: PubMed — Wikipedia — Google

Vendors

And 26 More

Activity (Go SEA)

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 92 0.66 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 1253 0.55 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 7220 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) 1.49 2.81 -100.65 5 3 2 54 223.707 3 ↓

Parameters Provided:

annotation.name = Z50468
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 'Z50468' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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