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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N1-(3,5-dichlorophenyl)-2-{[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]thio}acetamide N1-(3,5-dichlorophenyl)-2-{[4-(2…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
R1A-1-V SARS Coronavirus 3C-like Proteinase (cluster #1 Of 2), Viral Viruses 3000 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) 5.98 10.98 -12.94 1 5 0 68 473.41 6 ↓

Analogs

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Popular Name: 2-[(2,4-dichloro-5-methylphenyl)sulfonyl]-1,3-dinitro-5-(trifluoromethyl)benzene 2-[(2,4-dichloro-5-methylphenyl)…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
R1A-1-V SARS Coronavirus 3C-like Proteinase (cluster #1 Of 2), Viral Viruses 300 0.33 Binding ≤ 10μM
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 2301 0.28 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) 5.11 2.37 -12.65 0 8 0 125 459.185 5 ↓

Analogs

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Popular Name: 2,3,3-trichloroacrylic-acid-[4-[4-(2,3,3-trichloroacryloyl)oxyphenyl]sulfonylphenyl]-ester 2,3,3-trichloroacrylic-acid-[4-[…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
R1A-2-V SARS Coronavirus 3C-like Proteinase (cluster #2 Of 2), Viral Viruses 900 0.27 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) 5.03 -0.11 -9.51 0 6 0 86 565.041 8 ↓

Analogs

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Popular Name: 5-[(4-chlorophenyl)sulfonyl]pyrimidine-2,4-diamine 5-[(4-chlorophenyl)sulfonyl]pyri…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
R1A-2-V SARS Coronavirus 3C-like Proteinase (cluster #2 Of 2), Viral Viruses 6000 0.41 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) 1.09 2.29 -9.8 4 6 0 112 284.728 2 ↓

Analogs

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Popular Name: 5-chloro-3-pyridinyl 2-furoate 5-chloro-3-pyridinyl 2-furoate

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Vendors

And 2 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
R1A-2-V SARS Coronavirus 3C-like Proteinase (cluster #2 Of 2), Viral Viruses 60 0.67 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) 2.48 5.56 -7.34 0 4 0 52 223.615 3 ↓

Analogs

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Popular Name: 5-chloro-3-pyridyl benzo[b]thiophene-2-carboxylate 5-chloro-3-pyridyl benzo[b]thiop…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
R1A-2-V SARS Coronavirus 3C-like Proteinase (cluster #2 Of 2), Viral Viruses 95 0.52 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) 4.43 0.93 -6.84 0 3 0 39 289.743 3 ↓

Analogs

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Popular Name: N1-(4-chlorophenyl)-2-[(4-{5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-thienyl}pyrimidin-2-yl)thio]acetamide N1-(4-chlorophenyl)-2-[(4-{5-[1-…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
R1A-1-V SARS Coronavirus 3C-like Proteinase (cluster #1 Of 2), Viral Viruses 10000 0.21 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) 5.81 -0.45 -15.28 1 6 0 72 509.966 7 ↓

Parameters Provided:

annotation.name = R1A_CVHSA
anotation.type = B10
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 'R1A\\_CVHSA' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=R1A_CVHSA&filter.purchasability=purchasable

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