UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

33799539
33799539
44608728
44608728

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Popular Name: 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione 1-(3,4-Dihydroxyphenyl)-7-(4-hyd…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 9000 0.27 Binding ≤ 10μM
Z103192-1-O Trypanosoma Evansi (cluster #1 Of 2), Other Other 1100 0.32 Functional ≤ 10μM
Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 870 0.33 Functional ≤ 10μM
Z50460-1-O Leishmania Major (cluster #1 Of 4), Other Other 4300 0.29 Functional ≤ 10μM
Z50461-1-O Leishmania Mexicana (cluster #1 Of 3), Other Other 3200 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) 2.00 5.08 -23.37 3 6 0 104 354.358 7 ↓
Hi High (pH 8-9.5) 2.74 4.03 -56.48 3 6 -1 110 353.35 6 ↓

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

4777954
4777954

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Popular Name: LS-146796 LS-146796

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 27 0.53 Functional ≤ 10μM
Z50461-2-O Leishmania Mexicana (cluster #2 Of 3), Other Other 9000 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) 1.27 -3.82 -72.78 8 4 2 103 266.348 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: Sitamaquine tosylate Sitamaquine tosylate

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

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.77 0.65 -37.65 2 4 1 38 344.523 11 ↓

Analogs

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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: MI MI

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

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.72 3.89 -75.76 8 6 2 122 314.389 8 ↓

Analogs

33799539
33799539
44608728
44608728

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Popular Name: 1,7-Bis-(3,4-dimethoxyphenyl)-5-hydroxy-hepta-1,4,6-trien-3-one 1,7-Bis-(3,4-dimethoxyphenyl)-5-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 770 0.30 Functional ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 8400 0.25 Functional ≤ 10μM
Z50460-1-O Leishmania Major (cluster #1 Of 4), Other Other 2800 0.27 Functional ≤ 10μM
Z50461-1-O Leishmania Mexicana (cluster #1 Of 3), Other Other 10000 0.24 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1070 0.29 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5400 0.25 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 5900 0.25 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 3900 0.26 Functional ≤ 10μM
Z81252-1-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other Other 4900 0.26 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) 2.92 11.26 -23.42 0 6 0 71 396.439 10 ↓
Hi High (pH 8-9.5) 3.66 11.3 -52.88 0 6 -1 77 395.431 9 ↓

Analogs

6535287
6535287
6535291
6535291
6535292
6535292
34928597
34928597

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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 ↓

Parameters Provided:

annotation.name = Z50461
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 'Z50461' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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