UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N'-(4-chloro-3-fluoro-phenyl)-N-[(3S)-1-propyl-3-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 3300 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ENV_HV1Y2 P35961 Envelope Glycoprotein Gp160, Hv1y2 3300 0.33 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) 2.29 6.36 -42.78 3 5 1 63 342.822 5 ↓
Hi High (pH 8-9.5) 2.48 5.54 -55.29 2 5 0 69 341.814 5 ↓

Analogs

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Popular Name: N'-(4-chloro-3-fluoro-phenyl)-N-[(3R)-1-propyl-3-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 3300 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ENV_HV1Y2 P35961 Envelope Glycoprotein Gp160, Hv1y2 3300 0.33 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) 2.29 6.37 -42.66 3 5 1 63 342.822 5 ↓
Hi High (pH 8-9.5) 2.48 5.55 -55.28 2 5 0 69 341.814 5 ↓

Analogs

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Popular Name: methyl methyl

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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) 0.49 3.24 -13.18 2 7 0 88 305.334 4 ↓

Analogs

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Popular Name: methyl methyl

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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) 0.49 3.25 -13.28 2 7 0 88 305.334 4 ↓

Analogs

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Popular Name: N'-(2,3-difluorophenyl)-N-[(3S)-1-(2-methoxyethyl)-3-piperidyl]oxamide N'-(2,3-difluorophenyl)-N-[(3S)-…

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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) 0.86 4.42 -42.07 3 6 1 72 342.366 6 ↓
Hi High (pH 8-9.5) 1.04 3.52 -58.79 2 6 0 78 341.358 6 ↓
Hi High (pH 8-9.5) 0.86 2.16 -8.44 2 6 0 71 341.358 6 ↓

Analogs

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Popular Name: N'-(2,3-difluorophenyl)-N-[(3R)-1-(2-methoxyethyl)-3-piperidyl]oxamide N'-(2,3-difluorophenyl)-N-[(3R)-…

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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) 0.86 4.38 -42.38 3 6 1 72 342.366 6 ↓
Hi High (pH 8-9.5) 1.04 3.52 -58.09 2 6 0 78 341.358 6 ↓
Hi High (pH 8-9.5) 0.86 2.07 -8.68 2 6 0 71 341.358 6 ↓

Analogs

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Popular Name: N-[(3S)-1-ethyl-3-piperidyl]-N'-[4-(2-methylsulfanylethyl)phenyl]oxamide N-[(3S)-1-ethyl-3-piperidyl]-N'-…

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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) 1.72 7.73 -40.49 3 5 1 63 350.508 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1-ethyl-3-piperidyl]-N'-[4-(2-methylsulfanylethyl)phenyl]oxamide N-[(3R)-1-ethyl-3-piperidyl]-N'-…

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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) 1.72 7.73 -40.48 3 5 1 63 350.508 7 ↓

Parameters Provided:

ring.id = 34797
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 = 34797 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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