UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N,1-diphenyl-cyclopentanecarboxamide N-methyl-N,1-diphenyl-cyclopenta…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50142-2-O Influenza A Virus (A/PR/8/34(H1N1)) (cluster #2 Of 2), Other Other 240 0.44 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) 4.44 10.43 -8.29 0 2 0 20 279.383 3 ↓

Analogs

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Popular Name: 1-(4-chlorophenyl)-N-methyl-N-phenyl-cyclopropanecarboxamide 1-(4-chlorophenyl)-N-methyl-N-ph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50142-1-O Influenza A Virus (A/PR/8/34(H1N1)) (cluster #1 Of 2), Other Other 1860 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) 4.08 9.94 -9.62 0 2 0 20 285.774 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1-phenylcyclopentyl)carbonyl]piperidine 1-[(1-phenylcyclopentyl)carbonyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50142-2-O Influenza A Virus (A/PR/8/34(H1N1)) (cluster #2 Of 2), Other Other 2100 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) 3.65 1.49 -6.97 0 2 0 20 257.377 2 ↓

Analogs

11592802
11592802
36451498
36451498
3874571
3874571

Draw Identity 99% 90% 80% 70%

Popular Name: Oseltamivir phosphate Oseltamivir phosphate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z101821-1-O H2N2 Subtype (cluster #1 Of 3), Other Other 1450 0.37 Functional ≤ 10μM
Z101822-1-O H3N2 Subtype (cluster #1 Of 2), Other Other 260 0.42 Functional ≤ 10μM
Z50142-2-O Influenza A Virus (A/PR/8/34(H1N1)) (cluster #2 Of 2), Other Other 8600 0.32 Functional ≤ 10μM
Z50523-1-O Influenza B Virus (cluster #1 Of 1), Other Other 2600 0.36 Functional ≤ 10μM
Z50652-1-O Influenza A Virus (cluster #1 Of 4), Other Other 100 0.45 Functional ≤ 10μM
A5Z252-1-V Neuraminidase (cluster #1 Of 1), Viral Viruses 8 0.52 Binding ≤ 10μM
C4LRQ6-1-V Neuraminidase (cluster #1 Of 1), Viral Viruses 1 0.57 Binding ≤ 10μM
NRAM-1-V Neuraminidase (cluster #1 Of 2), Viral Viruses 2 0.55 Binding ≤ 10μM
Q2LFS1-1-V Neuraminidase (cluster #1 Of 1), Viral Viruses 5 0.53 Binding ≤ 10μM
Q6Q793-1-V Neuraminidase (cluster #1 Of 1), Viral Viruses 0 0.00 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) 0.85 5.84 -62.6 4 6 1 92 313.418 8 ↓
Hi High (pH 8-9.5) 0.85 5.55 -12.89 3 6 0 91 312.41 8 ↓

Analogs

4245717
4245717
6603353
6603353

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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

3978503
3978503
4534390
4534390
4544252
4544252
8681494
8681494

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Popular Name: (-)-EPIGALLOCATECHIN GALLATE (-)-EPIGALLOCATECHIN GALLATE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
6PGD-1-E 6-phosphogluconate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 720 0.26 Binding ≤ 10μM
BCL2-1-E Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 234 0.28 Binding ≤ 10μM
ERG1-3-E Squalene Monooxygenase (cluster #3 Of 3), Eukaryotic Eukaryotes 690 0.26 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 6026 0.22 Binding ≤ 10μM
MET-1-E Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3300 0.23 Binding ≤ 10μM
MK14-2-E MAP Kinase P38 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 2210 0.24 Binding ≤ 10μM
MMP14-1-E Matrix Metalloproteinase 14 (cluster #1 Of 3), Eukaryotic Eukaryotes 6800 0.22 Binding ≤ 10μM
MMP2-2-E 72 KDa Type IV Collagenase (cluster #2 Of 3), Eukaryotic Eukaryotes 9600 0.21 Binding ≤ 10μM
Q965D5-1-E Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.34 Binding ≤ 10μM
Q965D6-1-E 3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.28 Binding ≤ 10μM
Q965D7-2-E Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic Eukaryotes 400 0.27 Binding ≤ 10μM
G6PD-1-F Glucose-6-phosphate 1-dehydrogenase (cluster #1 Of 1), Fungal Fungi 250 0.28 Binding ≤ 10μM
Z50142-1-O Influenza A Virus (A/PR/8/34(H1N1)) (cluster #1 Of 2), Other Other 391 0.27 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 9900 0.21 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 9400 0.21 Functional ≤ 10μM
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 730 0.26 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) 2.25 -6.71 -20.66 8 11 0 197 458.375 4 ↓
Hi High (pH 8-9.5) 2.25 -5.81 -60.24 7 11 -1 200 457.367 4 ↓
Hi High (pH 8-9.5) 2.25 -5.67 -56.02 7 11 -1 200 457.367 4 ↓

Analogs

3831612
3831612
3831613
3831613

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Popular Name: Laninamivir Laninamivir

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100811-1-O Influenza A Virus (H5N1) (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 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 2 0.51 Functional ≤ 10μM
Z50142-2-O Influenza A Virus (A/PR/8/34(H1N1)) (cluster #2 Of 2), Other Other 6 0.48 Functional ≤ 10μM
Z50523-1-O Influenza B Virus (cluster #1 Of 1), Other Other 4 0.49 Functional ≤ 10μM
Z50652-1-O Influenza A Virus (cluster #1 Of 4), Other Other 3 0.50 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) -3.11 -10.28 -72.57 8 11 0 191 346.34 8 ↓
Hi High (pH 8-9.5) -4.43 -10.24 -53.08 7 12 -1 209 365.315 7 ↓

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

4159387
4159387
4159388
4159388
40865734
40865734

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Popular Name: Rimantadine hydrochloride Rimantadine hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z101822-2-O H3N2 Subtype (cluster #2 Of 2), Other Other 850 0.65 Functional ≤ 10μM
Z50038-2-O Plasmodium Yoelii Yoelii (cluster #2 Of 2), Other Other 36 0.80 Functional ≤ 10μM
Z50142-2-O Influenza A Virus (A/PR/8/34(H1N1)) (cluster #2 Of 2), Other Other 10000 0.54 Functional ≤ 10μM
Z50418-3-O Trypanosoma Brucei (cluster #3 Of 6), Other Other 7040 0.55 Functional ≤ 10μM
Z50652-2-O Influenza A Virus (cluster #2 Of 4), Other Other 5600 0.57 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) 2.46 5.01 -42.88 3 1 1 28 180.315 1 ↓

Analogs

4159387
4159387
4159388
4159388
33878151
33878151
40865734
40865734

Draw Identity 99% 90% 80% 70%

Popular Name: Rimantadine hydrochloride Rimantadine hydrochloride

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And 84 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z101822-2-O H3N2 Subtype (cluster #2 Of 2), Other Other 850 0.65 Functional ≤ 10μM
Z50038-2-O Plasmodium Yoelii Yoelii (cluster #2 Of 2), Other Other 36 0.80 Functional ≤ 10μM
Z50142-2-O Influenza A Virus (A/PR/8/34(H1N1)) (cluster #2 Of 2), Other Other 10000 0.54 Functional ≤ 10μM
Z50418-3-O Trypanosoma Brucei (cluster #3 Of 6), Other Other 7040 0.55 Functional ≤ 10μM
Z50652-2-O Influenza A Virus (cluster #2 Of 4), Other Other 5600 0.57 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) 2.46 5.01 -42.89 3 1 1 28 180.315 1 ↓

Parameters Provided:

annotation.name = Z50142
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 'Z50142' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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