UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N'-(4-chloro-3-fluoro-phenyl)-N-(2,2,6,6-tetramethyl-4-piperidyl)oxamide N'-(4-chloro-3-fluoro-phenyl)-N-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ENV-1-V Envelope Glycoprotein Gp160 (cluster #1 Of 2), Viral Viruses 760 0.36 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) 2.79 5.04 -41.22 4 5 1 75 356.849 3 ↓

Analogs

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Popular Name: N'-(4-chloro-3-fluoro-phenyl)-N-(1-methyl-4-piperidyl)oxamide N'-(4-chloro-3-fluoro-phenyl)-N-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ENV-1-V Envelope Glycoprotein Gp160 (cluster #1 Of 2), Viral Viruses 9400 0.34 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) 1.41 4.98 -42.82 3 5 1 63 314.768 3 ↓

Analogs

41891016
41891016

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Popular Name: N-(4-chloro-3-fluoro-phenyl)-N'-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]oxamide N-(4-chloro-3-fluoro-phenyl)-N'-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ENV-1-V Envelope Glycoprotein Gp160 (cluster #1 Of 2), Viral Viruses 1700 0.35 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) 1.89 6.23 -40.38 3 5 1 63 340.806 5 ↓

Analogs

41891012
41891012

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Popular Name: N-(4-chloro-3-fluoro-phenyl)-N'-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]oxamide N-(4-chloro-3-fluoro-phenyl)-N'-…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ENV-1-V Envelope Glycoprotein Gp160 (cluster #1 Of 2), Viral Viruses 1700 0.35 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) 1.89 6.3 -40.17 3 5 1 63 340.806 5 ↓

Analogs

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Popular Name: BRD-K59747209-001-01-8 BRD-K59747209-001-01-8

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And 6 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ENV-1-V Envelope Glycoprotein Gp160 (cluster #1 Of 2), Viral Viruses 3700 0.33 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 8000 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) 2.69 -2.67 -38.88 4 5 1 74 338.859 3 ↓

Parameters Provided:

annotation.name = ENV_HV1Y2
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 'ENV\\_HV1Y2' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=ENV_HV1Y2&filter.purchasability=purchasable

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