UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N'-(4-chloro-3-fluoro-phenyl)-N-(1,2,2,6,6-pentamethyl-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 300 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ENV_HV1Y2 P35961 Envelope Glycoprotein Gp160, Hv1y2 300 0.37 Binding ≤ 1μM
ENV_HV1Y2 P35961 Envelope Glycoprotein Gp160, Hv1y2 300 0.37 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) 3.03 6.38 -38.23 3 5 1 63 370.876 3 ↓
Hi High (pH 8-9.5) 3.22 5.57 -54.48 2 5 0 69 369.868 3 ↓

Analogs

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Popular Name: N'-(4-chloro-3-fluoro-phenyl)-N-[1-(3-hydroxypropyl)-2,2,6,6-tetramethyl-4-piperidyl]oxamide N'-(4-chloro-3-fluoro-phenyl)-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) 2.67 4.24 -39.19 4 6 1 83 414.929 6 ↓
Hi High (pH 8-9.5) 2.86 3.4 -54.11 3 6 0 89 413.921 6 ↓

Analogs

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Popular Name: N'-(4-chloro-3-fluoro-phenyl)-N-(1-propyl-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 4200 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ENV_HV1Y2 P35961 Envelope Glycoprotein Gp160, Hv1y2 4200 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 6.39 -42.53 3 5 1 63 342.822 5 ↓
Hi High (pH 8-9.5) 2.48 5.57 -56.65 2 5 0 69 341.814 5 ↓

Analogs

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Popular Name: N'-(2-chloro-4-methoxy-phenyl)-N-(2,2,6,6-tetramethyl-4-piperidyl)oxamide N'-(2-chloro-4-methoxy-phenyl)-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) 2.68 4.38 -39.13 4 6 1 84 368.885 4 ↓

Analogs

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Popular Name: N-(5-cyano-2-isopropoxy-phenyl)-N'-(2,2,6,6-tetramethyl-4-piperidyl)oxamide N-(5-cyano-2-isopropoxy-phenyl)-…

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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) 2.50 5.91 -41.54 4 7 1 108 387.504 5 ↓

Analogs

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

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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) 3.80 6.81 -38.52 4 6 1 84 410.966 6 ↓

Analogs

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Popular Name: N'-(4-azidophenyl)-N-(2,2,6,6-tetramethyl-4-piperidyl)oxamide N'-(4-azidophenyl)-N-(2,2,6,6-te…

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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) 3.07 2.26 -39.29 4 8 1 125 345.427 4 ↓

Analogs

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Popular Name: N-[4-(isopropylcarbamoyl)-3-methyl-phenyl]-N'-(1-isopropyl-4-piperidyl)oxamide N-[4-(isopropylcarbamoyl)-3-meth…

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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) 1.56 6.23 -43.91 4 7 1 92 389.52 6 ↓

Analogs

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Popular Name: N-[3-[isopropyl(methyl)amino]phenyl]-N'-(2,2,6,6-tetramethyl-4-piperidyl)oxamide N-[3-[isopropyl(methyl)amino]phe…

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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) 2.77 6.28 -39.21 4 6 1 78 375.537 5 ↓
Lo Low (pH 4.5-6) 2.77 6.7 -85.02 5 6 0 79 376.545 5 ↓

Analogs

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Popular Name: N-[3-[isopropyl(methyl)amino]phenyl]-N'-(1-methyl-4-piperidyl)oxamide N-[3-[isopropyl(methyl)amino]phe…

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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) 1.39 6.25 -40.86 3 6 1 66 333.456 5 ↓
Lo Low (pH 4.5-6) 1.39 6.67 -86.48 4 6 0 67 334.464 5 ↓

Analogs

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Popular Name: 2-[4-[[2-(4-chloroanilino)-2-oxo-acetyl]amino]-1-piperidyl]acetic 2-[4-[[2-(4-chloroanilino)-2-oxo…

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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) -0.35 5.62 -36.25 3 7 0 103 339.779 5 ↓
Hi High (pH 8-9.5) -0.35 3.44 -45.61 2 7 -1 102 338.771 5 ↓

Analogs

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Popular Name: N-(1-acetyl-4-piperidyl)-N'-(4-chlorophenyl)oxamide N-(1-acetyl-4-piperidyl)-N'-(4-c…

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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) 0.68 3.88 -11.29 2 6 0 79 323.78 3 ↓

Analogs

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Popular Name: 4-[4-[[2-(4-chloroanilino)-2-oxo-acetyl]amino]-1-piperidyl]-4-oxo-butanoic 4-[4-[[2-(4-chloroanilino)-2-oxo…

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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) 0.43 5.38 -49.06 2 8 -1 119 380.808 6 ↓
Lo Low (pH 4.5-6) 0.43 3.41 -12.98 3 8 0 116 381.816 6 ↓

Analogs

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Popular Name: N-[3-[isopropyl(methyl)amino]phenyl]-N'-[1-(3-methoxypropyl)-4-piperidyl]oxamide N-[3-[isopropyl(methyl)amino]phe…

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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) 1.65 6.72 -43.22 3 7 1 75 391.536 9 ↓
Lo Low (pH 4.5-6) 1.65 7.14 -88 4 7 0 76 392.544 9 ↓

Analogs

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Popular Name: N'-[1-(cyanomethyl)-4-piperidyl]-N-(2-ethoxy-4-fluoro-phenyl)oxamide N'-[1-(cyanomethyl)-4-piperidyl]…

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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) 0.95 2.92 -10.74 2 7 0 94 348.378 6 ↓
Mid Mid (pH 6-8) 0.95 5.19 -54.14 3 7 1 96 349.386 6 ↓

Analogs

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Popular Name: N-(4-tert-butylsulfanylphenyl)-N'-(1-methyl-4-piperidyl)oxamide N-(4-tert-butylsulfanylphenyl)-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) 2.26 7.11 -41.34 3 5 1 63 350.508 5 ↓

Analogs

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Popular Name: N'-[1-(cyanomethyl)-4-piperidyl]-N-[4-(dimethylamino)-2-methyl-phenyl]oxamide N'-[1-(cyanomethyl)-4-piperidyl]…

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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) 0.91 3.81 -11.97 2 7 0 88 343.431 5 ↓
Mid Mid (pH 6-8) 0.91 6.04 -54.63 3 7 1 90 344.439 5 ↓
Lo Low (pH 4.5-6) 0.91 6.86 -87.84 4 7 0 91 345.447 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) 0.34 3.67 -13.49 2 8 0 112 348.334 4 ↓
Hi High (pH 8-9.5) 0.52 2.84 -39.83 1 8 -1 118 347.326 4 ↓

Analogs

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Popular Name: N-(4-chloro-2-ethoxy-phenyl)-N'-(2,2,6,6-tetramethyl-4-piperidyl)oxamide N-(4-chloro-2-ethoxy-phenyl)-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) 3.06 5.32 -38.91 4 6 1 84 382.912 5 ↓

Analogs

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Popular Name: N'-(4-chlorophenyl)-N-[1-(2-methylpropanoyl)-4-piperidyl]oxamide N'-(4-chlorophenyl)-N-[1-(2-meth…

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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) 1.76 5.23 -12.13 2 6 0 79 351.834 4 ↓

Analogs

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Popular Name: N'-(2,6-diethylphenyl)-N-(1-propylsulfonyl-4-piperidyl)oxamide N'-(2,6-diethylphenyl)-N-(1-prop…

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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) 1.69 5.67 -13.55 2 7 0 96 409.552 8 ↓

Analogs

41235987
41235987

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Popular Name: N'-(2-fluorophenyl)-N-[1-[2-oxo-2-(propylamino)ethyl]-4-piperidyl]oxamide N'-(2-fluorophenyl)-N-[1-[2-oxo-…

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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) 1.24 4.5 -44.69 4 7 1 92 365.429 7 ↓
Hi High (pH 8-9.5) 1.24 2.32 -11.31 3 7 0 91 364.421 7 ↓

Analogs

36754527
36754527

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Popular Name: N'-(2-chloro-4-fluoro-phenyl)-N-[1-[2-oxo-2-(propylamino)ethyl]-4-piperidyl]oxamide N'-(2-chloro-4-fluoro-phenyl)-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) 1.90 5.08 -44.05 4 7 1 92 399.874 7 ↓
Hi High (pH 8-9.5) 1.90 2.91 -9.57 3 7 0 91 398.866 7 ↓

Analogs

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Popular Name: N'-(3-fluoro-4-methyl-phenyl)-N-[1-[2-oxo-2-(propylamino)ethyl]-4-piperidyl]oxamide N'-(3-fluoro-4-methyl-phenyl)-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) 1.67 5.1 -47.03 4 7 1 92 379.456 7 ↓
Hi High (pH 8-9.5) 1.67 2.92 -13.12 3 7 0 91 378.448 7 ↓

Analogs

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Popular Name: N'-(5-chloro-2-methyl-phenyl)-N-[1-[2-oxo-2-(propylamino)ethyl]-4-piperidyl]oxamide N'-(5-chloro-2-methyl-phenyl)-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) 2.18 5.75 -45.69 4 7 1 92 395.911 7 ↓
Hi High (pH 8-9.5) 2.18 3.58 -11.91 3 7 0 91 394.903 7 ↓

Parameters Provided:

ring.id = 9531
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 = 9531 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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