UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Deferoxamine mesylate Deferoxamine mesylate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80491-4-O SK-N-MC (Neuroepithelioma Cells) (cluster #4 Of 4), Other Other 9890 0.18 Functional ≤ 10μM
Z80249-2-O MDCK (Kidney Cells) (cluster #2 Of 2), Other Other 9490 0.18 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) -1.31 -0.22 -67.17 8 14 1 207 561.701 23 ↓

Analogs

6777826
6777826
6777828
6777828
6777829
6777829
6777830
6777830

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Popular Name: Oseltamivir acid Oseltamivir acid

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And 3 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A8K327-1-E Sialidase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.63 Binding ≤ 10μM
A8K327-1-E Sialidase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
NEUR1-1-E Sialidase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.63 Binding ≤ 10μM
NEUR1-1-E Sialidase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
NEUR2-1-E Sialidase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.63 Binding ≤ 10μM
NEUR2-1-E Sialidase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
NEUR4-1-E Sialidase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
Z50523-1-O Influenza B Virus (cluster #1 Of 1), Other Other 4 0.59 Binding ≤ 10μM
Z50652-1-O Influenza A Virus (cluster #1 Of 1), Other Other 2 0.61 Binding ≤ 10μM
Z101821-1-O H2N2 Subtype (cluster #1 Of 3), Other Other 0 0.00 Functional ≤ 10μM
Z101822-1-O H3N2 Subtype (cluster #1 Of 2), Other Other 1 0.63 Functional ≤ 10μM
Z50142-2-O Influenza A Virus (A/PR/8/34(H1N1)) (cluster #2 Of 2), Other Other 8300 0.36 Functional ≤ 10μM
Z50523-1-O Influenza B Virus (cluster #1 Of 1), Other Other 15 0.55 Functional ≤ 10μM
Z50652-1-O Influenza A Virus (cluster #1 Of 4), Other Other 6250 0.36 Functional ≤ 10μM
Z80249-2-O MDCK (Kidney Cells) (cluster #2 Of 2), Other Other 2240 0.40 ADME/T ≤ 10μM
NRAM-1-V Neuraminidase (cluster #1 Of 2), Viral Viruses 5 0.58 Binding ≤ 10μM
NRAM-1-V Neuraminidase (cluster #1 Of 1), Viral Viruses 4 0.59 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) -0.14 -2.58 -79.64 4 6 0 106 284.356 6 ↓

Analogs

4245717
4245717
6603353
6603353

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Popular Name: Ribavirin Ribavirin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100497-1-O Bovine Viral Diarrhea Virus (cluster #1 Of 3), Other Other 7000 0.42 Functional ≤ 10μM
Z100811-1-O Influenza A Virus (H5N1) (cluster #1 Of 1), Other Other 9400 0.41 Functional ≤ 10μM
Z101822-1-O H3N2 Subtype (cluster #1 Of 2), Other Other 9000 0.42 Functional ≤ 10μM
Z50142-1-O Influenza A Virus (A/PR/8/34(H1N1)) (cluster #1 Of 2), Other Other 9700 0.41 Functional ≤ 10μM
Z50523-1-O Influenza B Virus (cluster #1 Of 1), Other Other 9000 0.42 Functional ≤ 10μM
Z50525-1-O Tacaribe Virus (cluster #1 Of 1), Other Other 10000 0.41 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 8300 0.42 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 10000 0.41 Functional ≤ 10μM
Z50641-1-O West Nile Virus (cluster #1 Of 2), Other Other 1100 0.49 Functional ≤ 10μM
Z50651-1-O Vesicular Stomatitis Virus (cluster #1 Of 2), Other Other 10000 0.41 Functional ≤ 10μM
Z50652-1-O Influenza A Virus (cluster #1 Of 4), Other Other 9800 0.41 Functional ≤ 10μM
Z50678-2-O Respiratory Syncytial Virus (cluster #2 Of 2), Other Other 7000 0.42 Functional ≤ 10μM
Z80040-1-O BHK-21 (Kidney Cells) (cluster #1 Of 1), Other Other 1100 0.49 Functional ≤ 10μM
Z80249-1-O MDCK (Kidney Cells) (cluster #1 Of 2), Other Other 4900 0.44 Functional ≤ 10μM
Z80285-1-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #1 Of 4), Other Other 5700 0.43 Functional ≤ 10μM
Z80823-1-O E6SM (Embryonic Skin-muscle Fibroblast Cells) (cluster #1 Of 1), Other Other 5 0.68 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 1500 0.48 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) -2.77 -8.13 -17.41 5 9 0 144 244.207 3 ↓

Analogs

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Popular Name: Relenza Relenza

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A8K327-1-E Sialidase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
NEUR1-1-E Sialidase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
NEUR2-1-E Sialidase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
NEUR3-1-E Sialidase-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 0.31 Binding ≤ 10μM
NEUR4-1-E Sialidase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 2300 0.34 Binding ≤ 10μM
Z50523-1-O Influenza B Virus (cluster #1 Of 1), Other Other 4 0.51 Binding ≤ 10μM
Z50652-1-O Influenza A Virus (cluster #1 Of 1), Other Other 5 0.51 Binding ≤ 10μM
Z100811-1-O Influenza A Virus (H5N1) (cluster #1 Of 1), Other Other 2800 0.34 Functional ≤ 10μM
Z101821-1-O H2N2 Subtype (cluster #1 Of 3), Other Other 760 0.37 Functional ≤ 10μM
Z101822-1-O H3N2 Subtype (cluster #1 Of 2), Other Other 680 0.38 Functional ≤ 10μM
Z50142-2-O Influenza A Virus (A/PR/8/34(H1N1)) (cluster #2 Of 2), Other Other 11 0.48 Functional ≤ 10μM
Z50523-1-O Influenza B Virus (cluster #1 Of 1), Other Other 9 0.49 Functional ≤ 10μM
Z50652-1-O Influenza A Virus (cluster #1 Of 4), Other Other 90 0.43 Functional ≤ 10μM
Z80249-1-O MDCK (Kidney Cells) (cluster #1 Of 2), Other Other 40 0.45 Functional ≤ 10μM
A5Z252-1-V Neuraminidase (cluster #1 Of 1), Viral Viruses 1 0.55 Binding ≤ 10μM
B4URF0-1-V Neuraminidase (cluster #1 Of 1), Viral Viruses 4 0.51 Binding ≤ 10μM
C4LRQ6-1-V Neuraminidase (cluster #1 Of 1), Viral Viruses 1 0.55 Binding ≤ 10μM
NRAM-1-V Neuraminidase (cluster #1 Of 2), Viral Viruses 3 0.52 Binding ≤ 10μM
Q2LFS1-1-V Neuraminidase (cluster #1 Of 1), Viral Viruses 1 0.55 Binding ≤ 10μM
Q6Q793-1-V Neuraminidase (cluster #1 Of 1), Viral Viruses 1 0.55 Binding ≤ 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) -3.64 -6.67 -67.62 9 11 0 205 332.313 6 ↓

Analogs

4076224
4076224
4125087
4125087
4125088
4125088
4141357
4141357
4217454
4217454

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Popular Name: Amantadine hydrochloride Amantadine hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-6-E Sigma Opioid Receptor (cluster #6 Of 6), Eukaryotic Eukaryotes 20 0.98 Binding ≤ 10μM
Z101821-2-O H2N2 Subtype (cluster #2 Of 3), Other Other 1100 0.76 Functional ≤ 10μM
Z101822-2-O H3N2 Subtype (cluster #2 Of 2), Other Other 630 0.79 Functional ≤ 10μM
Z50652-2-O Influenza A Virus (cluster #2 Of 4), Other Other 9200 0.64 Functional ≤ 10μM
Z80249-2-O MDCK (Kidney Cells) (cluster #2 Of 2), Other Other 1100 0.76 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) 2.65 3.78 -41.15 3 1 1 28 152.261 0 ↓

Parameters Provided:

annotation.name = Z80249
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 'Z80249' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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