UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: DIMINAZENE ACETURATE DIMINAZENE ACETURATE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103192-2-O Trypanosoma Evansi (cluster #2 Of 2), Other Other 18 0.52 Functional ≤ 10μM
Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 20 0.51 Functional ≤ 10μM
Z50420-7-O Trypanosoma Brucei Brucei (cluster #7 Of 7), Other Other 3 0.57 Functional ≤ 10μM
Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 190 0.45 Functional ≤ 10μM
Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 8900 0.34 Functional ≤ 10μM
Z81135-4-O L6 (Skeletal Muscle Myoblast Cells) (cluster #4 Of 6), Other Other 5000 0.35 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) 0.39 -5.91 -77.64 9 7 2 139 283.339 5 ↓

Analogs

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Popular Name: Pyrimethamine Pyrimethamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 80 0.58 Binding ≤ 10μM
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 2300 0.46 Binding ≤ 10μM
DRTS-1-E Dihydrofolate Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 80 0.58 Functional ≤ 10μM
DYR-1-F Dihydrofolate Reductase (cluster #1 Of 1), Fungal Fungi 10 0.66 Binding ≤ 10μM
Z50339-1-O Pneumocystis Carinii (cluster #1 Of 2), Other Other 0 0.00 Functional ≤ 10μM
Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 7000 0.42 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 80 0.58 Functional ≤ 10μM
Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 9900 0.41 Functional ≤ 10μM
Z50472-1-O Toxoplasma Gondii (cluster #1 Of 4), Other Other 700 0.51 Functional ≤ 10μM
Z80186-3-O K562 (Erythroleukemia Cells) (cluster #3 Of 3), Other Other 5000 0.44 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) 2.84 6.53 -28.58 5 4 1 79 249.725 2 ↓
Mid Mid (pH 6-8) 2.84 6.08 -5.33 4 4 0 78 248.717 2 ↓

Analogs

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Popular Name: 4'-Methylsulfonyl-3-(1-piperidyl)propiophenone hydrochloride; 4'-Methylsulfonyl-3-piperidinopropiophenone hydrochloride; LS-125443; Propiophenone, 4'-methylsulfonyl-3-piperidino-, hydrochloride 4'-Methylsulfonyl-3-(1-piperidyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYTR-1-E Trypanothione Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 7800 0.36 Binding ≤ 10μM
Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 950 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) 1.54 -2.04 -50.03 1 4 1 55 296.412 5 ↓

Analogs

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Popular Name: 4-(azepan-1-ium-1-ylmethyl)-2,6-ditert-butyl-phenol 4-(azepan-1-ium-1-ylmethyl)-2,6-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 3300 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) 6.20 2.41 -35.27 2 2 1 24 318.525 4 ↓

Analogs

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Popular Name: 3-dimethylamino-1-(4-methylsulfonylphenyl)-propan-1-one 3-dimethylamino-1-(4-methylsulfo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYTR-1-E Trypanothione Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 2900 0.46 Binding ≤ 10μM
Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 550 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) 0.63 -1.36 -51.18 1 4 1 55 256.347 5 ↓

Analogs

34543218
34543218
39372435
39372435
1572430
1572430

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Popular Name: 1-(3,4-Dichlorophenyl)-3-dimethylamino-1-propanonehydrochloride 1-(3,4-Dichlorophenyl)-3-dimethy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYTR-1-E Trypanothione Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.51 Binding ≤ 10μM
Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), 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) 3.04 1.99 -46.01 1 2 1 21 247.145 4 ↓

Analogs

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Popular Name: LS-125196 LS-125196

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYTR-1-E Trypanothione Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 340 0.57 Binding ≤ 10μM
Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 680 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) 1.70 7.73 -54.13 1 5 1 67 223.252 5 ↓

Analogs

22141174
22141174
1533450
1533450

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Popular Name: (3,5-ditert-butyl-4-hydroxy-benzyl)-(2-hydroxyethyl)ammonium (3,5-ditert-butyl-4-hydroxy-benz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYTR-1-E Trypanothione Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.40 Binding ≤ 10μM
Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 3010 0.39 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) 3.91 -1.51 -38.79 4 3 1 57 280.432 6 ↓

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 ↓

Analogs

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Popular Name: 1-(3,4-dichlorophenyl)-3-(4-ethylanilino)-1-propanone 1-(3,4-dichlorophenyl)-3-(4-ethy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 1650 0.39 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) 5.41 0.12 -9.41 1 2 0 29 322.235 6 ↓

Analogs

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Popular Name: 3-anilino-1-(3-nitrophenyl)propan-1-one 3-anilino-1-(3-nitrophenyl)propa…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYTR-1-E Trypanothione Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 1700 0.40 Binding ≤ 10μM
Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 1010 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) 3.15 8.37 -16.62 1 5 0 75 270.288 6 ↓

Analogs

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Popular Name: 3-(2,3-dimethylanilino)-1-(3-nitrophenyl)propan-1-one 3-(2,3-dimethylanilino)-1-(3-nit…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYTR-1-E Trypanothione Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.37 Binding ≤ 10μM
Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 150 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) 3.95 1.19 -16.76 1 5 0 74 298.342 6 ↓

Analogs

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Popular Name: 3-(3-fluoroanilino)-1-(3-nitrophenyl)propan-1-one 3-(3-fluoroanilino)-1-(3-nitroph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYTR-1-E Trypanothione Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.37 Binding ≤ 10μM
Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 820 0.41 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.29 8.44 -16.71 1 5 0 75 288.278 6 ↓

Analogs

36179887
36179887

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Popular Name: 1-(4-chlorophenyl)-3-morpholino-propan-1-one 1-(4-chlorophenyl)-3-morpholino-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 980 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) 2.29 4.75 -7.24 0 3 0 30 253.729 4 ↓

Parameters Provided:

target.name = Z50418-5-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 'Z50418-5-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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