UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N'-[(8R)-5-azaspiro[3.5]nonan-8-yl]-N-(4-chloro-3-fluoro-phenyl)oxamide N'-[(8R)-5-azaspiro[3.5]nonan-8-…

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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 600 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ENV_HV1Y2 P35961 Envelope Glycoprotein Gp160, Hv1y2 600 0.38 Binding ≤ 1μM
ENV_HV1Y2 P35961 Envelope Glycoprotein Gp160, Hv1y2 600 0.38 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) 1.90 4.41 -44.59 4 5 1 75 340.806 3 ↓
Hi High (pH 8-9.5) 2.08 3.58 -64.67 3 5 0 81 339.798 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(8S)-5-azaspiro[3.5]nonan-8-yl]-N-(4-chloro-3-fluoro-phenyl)oxamide N'-[(8S)-5-azaspiro[3.5]nonan-8-…

Find On: PubMed — Wikipedia — Google

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 600 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ENV_HV1Y2 P35961 Envelope Glycoprotein Gp160, Hv1y2 600 0.38 Binding ≤ 1μM
ENV_HV1Y2 P35961 Envelope Glycoprotein Gp160, Hv1y2 600 0.38 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) 1.90 4.41 -44.75 4 5 1 75 340.806 3 ↓
Hi High (pH 8-9.5) 2.08 3.58 -64.02 3 5 0 81 339.798 3 ↓

Parameters Provided:

ring.id = 34785
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 34785 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=34785&filter.purchasability=annotated

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