UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Pyrvinium pamoate Pyrvinium pamoate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50424-1-O Cryptosporidium Parvum (cluster #1 Of 2), Other Other 354 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) 1.94 15.67 -25.52 0 3 1 12 382.531 4 ↓

Analogs

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Popular Name: chloroBLAHdiamine chloroBLAHdiamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50424-1-O Cryptosporidium Parvum (cluster #1 Of 2), 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) 2.76 -3.85 -7.95 4 4 0 77 244.685 0 ↓

Analogs

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Popular Name: 3,4-Dimethyl-2,6-dinitro-N-(pentan-3-yl)aniline 3,4-Dimethyl-2,6-dinitro-N-(pent…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102116-1-O Toxoplasma Gondii RH (cluster #1 Of 2), Other Other 9700 0.35 Functional ≤ 10μM
Z50424-1-O Cryptosporidium Parvum (cluster #1 Of 2), Other Other 190 0.47 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) 4.81 8.89 -6.58 1 7 0 104 281.312 6 ↓

Analogs

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Popular Name: Fluchloralin Fluchloralin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102116-1-O Toxoplasma Gondii RH (cluster #1 Of 2), Other Other 8000 0.31 Functional ≤ 10μM
Z50424-1-O Cryptosporidium Parvum (cluster #1 Of 2), Other Other 1810 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) 4.19 4.25 -4.41 0 7 0 94 355.7 8 ↓

Analogs

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Popular Name: nitralin nitralin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102116-1-O Toxoplasma Gondii RH (cluster #1 Of 2), Other Other 500 0.38 Functional ≤ 10μM
Z50424-1-O Cryptosporidium Parvum (cluster #1 Of 2), Other Other 4500 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) 2.44 -0.94 -12.78 0 9 0 129 345.377 8 ↓

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

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Popular Name: 3-(4-bromophenyl)-5,7-dihydroxy-chromone 3-(4-bromophenyl)-5,7-dihydroxy-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50424-1-O Cryptosporidium Parvum (cluster #1 Of 2), Other Other 1300 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) 3.56 -1.55 -12.53 2 4 0 70 333.137 1 ↓

Analogs

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Popular Name: Trimethoprim Trimethoprim

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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 8000 0.34 Binding ≤ 10μM
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 500 0.42 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 3620 0.36 Binding ≤ 10μM
B0BL08-1-B Dihydrofolate Reductase (cluster #1 Of 1), Bacterial Bacteria 10 0.53 Binding ≤ 10μM
DYR-1-B Dihydrofolate Reductase (cluster #1 Of 4), Bacterial Bacteria 2700 0.37 Binding ≤ 10μM
DYR1-1-B Dihydrofolate Reductase Type 1 (cluster #1 Of 1), Bacterial Bacteria 20 0.51 Binding ≤ 10μM
O30463-1-B Dihydrofolate Reductase (cluster #1 Of 1), Bacterial Bacteria 300 0.43 Binding ≤ 10μM
DYR-1-F Dihydrofolate Reductase (cluster #1 Of 1), Fungal Fungi 152 0.45 Binding ≤ 10μM
Z50339-1-O Pneumocystis Carinii (cluster #1 Of 2), Other Other 0 0.00 Functional ≤ 10μM
Z50362-1-O Lactobacillus Casei (cluster #1 Of 1), Other Other 103 0.47 Functional ≤ 10μM
Z50424-1-O Cryptosporidium Parvum (cluster #1 Of 2), Other Other 4000 0.36 Functional ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 9309 0.34 Functional ≤ 10μM
Z50472-1-O Toxoplasma Gondii (cluster #1 Of 4), 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) 1.00 4.4 -13.71 4 7 0 106 290.323 5 ↓
Mid Mid (pH 6-8) 1.00 4.89 -42.71 5 7 1 107 291.331 5 ↓

Analogs

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Popular Name: Oryzalin Oryzalin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102116-1-O Toxoplasma Gondii RH (cluster #1 Of 2), Other Other 5500 0.32 Functional ≤ 10μM
Z50424-1-O Cryptosporidium Parvum (cluster #1 Of 2), Other Other 800 0.37 Functional ≤ 10μM
Z50472-1-O Toxoplasma Gondii (cluster #1 Of 4), Other Other 250 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) 2.27 5.39 -10.97 2 10 0 155 346.365 8 ↓

Analogs

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Popular Name: Trifluralin Trifluralin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TBA1A-1-E Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 1320 0.36 Binding ≤ 10μM
Z102116-1-O Toxoplasma Gondii RH (cluster #1 Of 2), Other Other 5300 0.32 Functional ≤ 10μM
Z50424-1-O Cryptosporidium Parvum (cluster #1 Of 2), Other Other 750 0.37 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 2900 0.34 Functional ≤ 10μM
Z50472-1-O Toxoplasma Gondii (cluster #1 Of 4), Other Other 650 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) 4.47 11.44 -4.17 0 7 0 95 335.282 8 ↓

Analogs

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Popular Name: 5-ethoxy-2,4-quinazolinediamine 5-ethoxy-2,4-quinazolinediamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50424-1-O Cryptosporidium Parvum (cluster #1 Of 2), 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) 1.33 3.61 -8.43 4 5 0 87 204.233 2 ↓
Mid Mid (pH 6-8) 1.33 -1.73 -23.09 5 5 1 88 205.241 2 ↓
Mid Mid (pH 6-8) 1.33 3.96 -24.42 5 5 1 88 205.241 2 ↓

Analogs

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Popular Name: 5-Methoxyquinazoline-2,4-diamine 5-Methoxyquinazoline-2,4-diamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50424-1-O Cryptosporidium Parvum (cluster #1 Of 2), Other Other 3000 0.55 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) 0.96 -3.5 -8.93 4 5 0 87 190.206 1 ↓

Parameters Provided:

target.name = Z50424-1-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 'Z50424-1-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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