UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N'-(4-chloro-3-fluoro-phenyl)-N-[[(2R)-1-ethylpyrrolidin-2-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 2100 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ENV_HV1Y2 P35961 Envelope Glycoprotein Gp160, Hv1y2 2100 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) 1.79 5.93 -38.16 3 5 1 63 328.795 5 ↓
Hi High (pH 8-9.5) 1.97 5.14 -47.18 2 5 0 69 327.787 5 ↓

Analogs

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Popular Name: N'-(4-chloro-3-fluoro-phenyl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]oxamide N'-(4-chloro-3-fluoro-phenyl)-N-…

Find On: PubMed — Wikipedia — Google

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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 2100 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ENV_HV1Y2 P35961 Envelope Glycoprotein Gp160, Hv1y2 2100 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) 1.79 5.13 -40.46 3 5 1 63 328.795 5 ↓
Hi High (pH 8-9.5) 1.97 4.33 -51.73 2 5 0 69 327.787 5 ↓

Analogs

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Popular Name: 3-[[2-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2-oxo-acetyl]amino]-4-methyl-benzoic 3-[[2-[[(2R)-1-ethylpyrrolidin-2…

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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) 1.30 6.76 -71.28 3 7 0 103 333.388 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-oxo-acetyl]amino]-4-methyl-benzoic 3-[[2-[[(2S)-1-ethylpyrrolidin-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.30 5.98 -76.62 3 7 0 103 333.388 6 ↓

Parameters Provided:

ring.id = 34790
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 = 34790 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=34790&filter.purchasability=annotated

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