UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Atovaquone Atovaquone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50038-1-O Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other Other 57 0.39 Functional ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 5 0.45 Functional ≤ 10μM
Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 18 0.42 Functional ≤ 10μM
Z50472-2-O Toxoplasma Gondii (cluster #2 Of 4), Other Other 290 0.35 Functional ≤ 10μM
Z80954-3-O HFF (Foreskin Fibroblasts) (cluster #3 Of 4), Other Other 280 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) 4.96 11.84 -46.11 0 3 -1 57 365.836 2 ↓
Ref Reference (pH 7) 5.55 9.3 -8.83 2 3 0 58 366.844 1 ↓
Hi High (pH 8-9.5) 5.55 10.22 -45.56 1 3 -1 60 365.836 1 ↓

Analogs

3978828
3978828
3978829
3978829
4273370
4273370
4273371
4273371
4273372
4273372

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Popular Name: Ursolic acid Ursolic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-2-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 1900 0.24 Binding ≤ 10μM
DPOLB-2-E DNA Polymerase Beta (cluster #2 Of 3), Eukaryotic Eukaryotes 8500 0.22 Binding ≤ 10μM
PA21B-3-E Phospholipase A2 Group 1B (cluster #3 Of 3), Eukaryotic Eukaryotes 2900 0.23 Binding ≤ 10μM
PA2A-1-E Phospholipase A2 Isozyme PLA-A (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.24 Binding ≤ 10μM
PA2GA-3-E Phospholipase A2, Membrane Associated (cluster #3 Of 3), Eukaryotic Eukaryotes 3 0.36 Binding ≤ 10μM
PA2GD-2-E Group IID Secretory Phospholipase A2 (cluster #2 Of 3), Eukaryotic Eukaryotes 2500 0.24 Binding ≤ 10μM
PA2GE-2-E Group IIE Secretory Phospholipase A2 (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.36 Binding ≤ 10μM
PA2GF-2-E Group IIF Secretory Phospholipase A2 (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.36 Binding ≤ 10μM
PTN1-3-E Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic Eukaryotes 3900 0.23 Binding ≤ 10μM
PTN2-2-E T-cell Protein-tyrosine Phosphatase (cluster #2 Of 3), Eukaryotic Eukaryotes 6700 0.22 Binding ≤ 10μM
PYGM-1-E Muscle Glycogen Phosphorylase (cluster #1 Of 4), Eukaryotic Eukaryotes 9000 0.21 Binding ≤ 10μM
Q7T3S7-1-E Phospholipase A2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.24 Binding ≤ 10μM
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1430 0.25 Functional ≤ 10μM
NR1H4-2-E Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
Z50418-4-O Trypanosoma Brucei (cluster #4 Of 6), Other Other 4000 0.23 Functional ≤ 10μM
Z50420-3-O Trypanosoma Brucei Brucei (cluster #3 Of 7), Other Other 2200 0.24 Functional ≤ 10μM
Z50466-5-O Trypanosoma Cruzi (cluster #5 Of 8), Other Other 4000 0.23 Functional ≤ 10μM
Z50472-2-O Toxoplasma Gondii (cluster #2 Of 4), Other Other 1000 0.25 Functional ≤ 10μM
Z50607-8-O Human Immunodeficiency Virus 1 (cluster #8 Of 10), Other Other 1800 0.24 Functional ≤ 10μM
Z80897-2-O H9 (T-lymphoid Cells) (cluster #2 Of 2), Other Other 4400 0.23 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) 6.79 12.05 -49.78 1 3 -1 60 455.703 1 ↓
Lo Low (pH 4.5-6) 6.79 10.29 -5.45 2 3 0 58 456.711 1 ↓

Analogs

43427402
43427402
8214360
8214360
8214363
8214363

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Popular Name: Artemether Artemether

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 9 0.54 Functional ≤ 10μM
Z50426-3-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other Other 3 0.57 Functional ≤ 10μM
Z50472-2-O Toxoplasma Gondii (cluster #2 Of 4), Other Other 310 0.43 Functional ≤ 10μM
Z80482-1-O SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other Other 7240 0.34 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 8030 0.34 Functional ≤ 10μM
Z80600-2-O XF498 (Glioma Cells) (cluster #2 Of 2), Other Other 9100 0.34 Functional ≤ 10μM
Z80682-6-O A549 (Lung Carcinoma Cells) (cluster #6 Of 11), Other Other 8540 0.34 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 9660 0.33 Functional ≤ 10μM
Z81338-3-O T-cells (cluster #3 Of 3), Other Other 3820 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) 3.40 5.25 -6.37 0 5 0 46 298.379 1 ↓

Analogs

3977743
3977743
3977744
3977744
4045293
4045293
1457
1457

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Popular Name: 2'-Deoxy-5-fluorouridine 2'-Deoxy-5-fluorouridine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.74 Binding ≤ 10μM
Z50472-2-O Toxoplasma Gondii (cluster #2 Of 4), Other Other 960 0.50 Functional ≤ 10μM
Z80005-1-O 3T3 (Fibroblast Cells) (cluster #1 Of 2), Other Other 600 0.51 Functional ≤ 10μM
Z80064-6-O CCRF-CEM (T-cell Leukemia) (cluster #6 Of 9), Other Other 17 0.64 Functional ≤ 10μM
Z80136-1-O FM3A (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 9 0.66 Functional ≤ 10μM
Z80156-6-O HL-60 (Promyeloblast Leukemia Cells) (cluster #6 Of 12), Other Other 12 0.65 Functional ≤ 10μM
Z80164-4-O HT-1080 (Fibrosarcoma Cells) (cluster #4 Of 6), Other Other 180 0.56 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 5 0.68 Functional ≤ 10μM
Z80208-1-O L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other Other 9 0.66 Functional ≤ 10μM
Z80682-9-O A549 (Lung Carcinoma Cells) (cluster #9 Of 11), Other Other 9740 0.41 Functional ≤ 10μM
Z81247-7-O HeLa (Cervical Adenocarcinoma Cells) (cluster #7 Of 9), Other Other 8500 0.42 Functional ≤ 10μM
Z81252-9-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #9 Of 11), Other Other 210 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) -1.72 -4.38 -16.24 3 7 0 105 246.194 2 ↓
Hi High (pH 8-9.5) -1.26 -7.12 -54.96 2 7 -1 108 245.186 2 ↓

Parameters Provided:

target.name = Z50472-2-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 'Z50472-2-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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