UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-Methyl-5-nitroimidazole 1-Methyl-5-nitroimidazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-3-O Trichomonas Vaginalis (cluster #3 Of 3), Other Other 629 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) 0.08 5.29 -8.36 0 5 0 63 127.103 1 ↓

Analogs

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Popular Name: 2-[4-[(4-bromophenyl)sulfonylmethyl]-2-methyl-5-nitro-imidazol-1-yl]ethanol 2-[4-[(4-bromophenyl)sulfonylmet…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-3-O Trichomonas Vaginalis (cluster #3 Of 3), Other Other 1635 0.35 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.05 4.77 -15.87 1 8 0 118 404.242 6 ↓

Analogs

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Popular Name: Secnidazole Secnidazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-3-O Trichomonas Vaginalis (cluster #3 Of 3), Other Other 810 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) -0.10 3.6 -6.91 1 6 0 84 185.183 3 ↓

Analogs

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Popular Name: Secnidazole Secnidazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-3-O Trichomonas Vaginalis (cluster #3 Of 3), Other Other 810 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) -0.10 4.13 -10.59 1 6 0 84 185.183 3 ↓

Analogs

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Popular Name: 2-[4-[(4-chlorophenyl)sulfonylmethyl]-2-methyl-5-nitro-imidazol-1-yl]ethanol 2-[4-[(4-chlorophenyl)sulfonylme…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-3-O Trichomonas Vaginalis (cluster #3 Of 3), Other Other 44 0.45 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) 0.91 4.66 -15.91 1 8 0 118 359.791 6 ↓

Analogs

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Popular Name: 2-{4-nitro-2-methyl-1H-imidazol-1-yl}-N-(phenylmethyl)acetamide 2-{4-nitro-2-methyl-1H-imidazol-…

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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 3960 0.38 Functional ≤ 10μM
Z50467-3-O Trichomonas Vaginalis (cluster #3 Of 3), Other Other 7980 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) 0.67 0.11 -21.36 1 7 0 92 274.28 5 ↓
Mid Mid (pH 6-8) 0.67 0.27 -42.52 2 7 1 93 275.288 5 ↓

Analogs

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Popular Name: N-(4-chlorophenyl)-2-(2-methyl-4-nitro-imidazol-1-yl)acetamide N-(4-chlorophenyl)-2-(2-methyl-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-3-O Trichomonas Vaginalis (cluster #3 Of 3), Other Other 9180 0.35 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.65 8.28 -24.31 1 7 0 93 294.698 4 ↓
Mid Mid (pH 6-8) 1.65 8.71 -47.4 2 7 1 94 295.706 4 ↓

Analogs

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Popular Name: N-(4-fluorophenyl)-2-(2-methyl-4-nitro-imidazol-1-yl)acetamide N-(4-fluorophenyl)-2-(2-methyl-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-3-O Trichomonas Vaginalis (cluster #3 Of 3), Other Other 5610 0.37 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.13 7.78 -25.35 1 7 0 93 278.243 4 ↓
Mid Mid (pH 6-8) 1.13 8.2 -48.55 2 7 1 94 279.251 4 ↓

Analogs

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Popular Name: 2-(2-methyl-4-nitro-imidazol-1-yl)-N-(4-nitrophenyl)-acetamide 2-(2-methyl-4-nitro-imidazol-1-y…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-3-O Trichomonas Vaginalis (cluster #3 Of 3), Other Other 6630 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) 0.93 8.48 -30.2 1 10 0 139 305.25 5 ↓
Mid Mid (pH 6-8) 0.93 8.91 -56.24 2 10 1 140 306.258 5 ↓

Analogs

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Popular Name: 2-Chloro-6-nitrobenzothiazole 2-Chloro-6-nitrobenzothiazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-3-O Trichomonas Vaginalis (cluster #3 Of 3), Other Other 2000 0.61 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.11 -0.35 -4.7 0 4 0 58 214.633 1 ↓

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

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Popular Name: 1,2-Dimethyl-5-nitroimidazole 1,2-Dimethyl-5-nitroimidazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-3-O Trichomonas Vaginalis (cluster #3 Of 3), Other Other 708 0.86 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) 0.16 5.1 -7.75 0 5 0 64 141.13 1 ↓
Mid Mid (pH 6-8) 0.16 5.56 -38.4 1 5 1 65 142.138 1 ↓

Parameters Provided:

target.name = Z50467-3-O
target.type = F10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Z50467-3-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=Z50467-3-O&target.type=F10&filter.purchasability=purchasable

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