UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ethyl ethyl

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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) 1.31 7.94 -31.12 1 6 0 81 312.325 6 ↓

Analogs

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Popular Name: N-[2-ethoxy-5-(trifluoromethyl)phenyl]-1-oxido-pyridin-1-ium-3-carboxamide N-[2-ethoxy-5-(trifluoromethyl)p…

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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) 1.60 6.48 -26.61 1 5 0 64 326.274 5 ↓

Analogs

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Popular Name: N-(4-methylsulfanylphenyl)-1-oxido-pyridine-5-carboxamide N-(4-methylsulfanylphenyl)-1-oxi…

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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) 0.78 -0.27 -28.29 1 4 0 55 260.318 3 ↓

Analogs

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Popular Name: N-(4-ethylphenyl)-1-oxido-pyridin-1-ium-3-carboxamide N-(4-ethylphenyl)-1-oxido-pyridi…

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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) 1.26 6.54 -26.52 1 4 0 55 242.278 3 ↓

Analogs

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Popular Name: N-(3-fluoro-4-methyl-phenyl)-1-oxido-pyridin-1-ium-3-carboxamide N-(3-fluoro-4-methyl-phenyl)-1-o…

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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) 0.88 5.83 -30.35 1 4 0 55 246.241 2 ↓

Analogs

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Popular Name: 1-oxido-N-(4-pentylphenyl)pyridin-1-ium-3-carboxamide 1-oxido-N-(4-pentylphenyl)pyridi…

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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) 2.71 8.89 -26.33 1 4 0 55 284.359 6 ↓

Analogs

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Popular Name: N-[4-(cyanomethyl)phenyl]-1-oxido-pyridin-1-ium-3-carboxamide N-[4-(cyanomethyl)phenyl]-1-oxid…

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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) 0.31 6.3 -24.21 1 5 0 78 253.261 3 ↓

Analogs

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Popular Name: 6-chloro-N-(4-methoxyphenyl)-1-oxido-pyridin-1-ium-3-carboxamide 6-chloro-N-(4-methoxyphenyl)-1-o…

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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) 1.20 4.81 -19.33 1 5 0 64 278.695 3 ↓

Analogs

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Popular Name: N-(4-fluorophenyl)-6-isopropylsulfonyl-1-oxido-pyridin-1-ium-3-carboxamide N-(4-fluorophenyl)-6-isopropylsu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.39 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 2000 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 400 0.39 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 400 0.39 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 2000 0.35 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) 0.84 5.45 -24.21 1 6 0 89 338.36 4 ↓

Analogs

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Popular Name: 6-chloro-N-(2-hydroxyphenyl)-1-oxido-pyridin-1-ium-3-carboxamide 6-chloro-N-(2-hydroxyphenyl)-1-o…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 4200 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50587 Z50587 Homo Sapiens 4200 0.42 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) 0.88 3.09 -20.61 2 5 0 75 264.668 2 ↓

Analogs

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Popular Name: N-(5-chloro-2-propoxy-phenyl)-1-oxido-pyridin-1-ium-3-carboxamide N-(5-chloro-2-propoxy-phenyl)-1-…

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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) 1.88 6.78 -25 1 5 0 64 306.749 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) 1.24 6.79 -31.25 1 7 0 90 330.34 6 ↓

Analogs

55638823
55638823

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Popular Name: N-[4-[(1S)-1-methylpropoxy]phenyl]-1-oxido-pyridin-1-ium-3-carboxamide N-[4-[(1S)-1-methylpropoxy]pheny…

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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) 1.64 6.82 -27.25 1 5 0 64 286.331 5 ↓

Analogs

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Popular Name: N-(5-chloro-2-hydroxy-phenyl)-1-oxido-pyridin-1-ium-3-carboxamide N-(5-chloro-2-hydroxy-phenyl)-1-…

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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) 0.73 2.89 -19.08 2 5 0 75 264.668 2 ↓
Hi High (pH 8-9.5) 0.73 3.65 -50.55 1 5 -1 78 263.66 2 ↓

Analogs

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Popular Name: N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxido-pyridin-1-ium-3-carboxamide N-[4-fluoro-3-(trifluoromethyl)p…

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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) 1.33 6.18 -19.23 1 4 0 55 300.211 3 ↓

Analogs

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Popular Name: N-(4-isopropoxyphenyl)-1-oxido-pyridin-1-ium-3-carboxamide N-(4-isopropoxyphenyl)-1-oxido-p…

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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) 1.14 6.02 -27.4 1 5 0 64 272.304 4 ↓

Analogs

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Popular Name: N-(4-chloro-3-fluoro-phenyl)-1-oxido-pyridin-1-ium-3-carboxamide N-(4-chloro-3-fluoro-phenyl)-1-o…

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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) 1.11 5.69 -20.09 1 4 0 55 266.659 2 ↓

Analogs

16494266
16494266

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Popular Name: N-[3-(cyanomethoxy)phenyl]-1-oxido-pyridin-1-ium-3-carboxamide N-[3-(cyanomethoxy)phenyl]-1-oxi…

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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) 0.16 5.13 -35.88 1 6 0 88 269.26 4 ↓

Analogs

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Popular Name: N-[3-chloro-2-(dimethylamino)phenyl]-1-oxido-pyridin-1-ium-3-carboxamide N-[3-chloro-2-(dimethylamino)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) 1.03 7.1 -24.16 1 5 0 58 291.738 3 ↓

Analogs

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Popular Name: N-(5-bromo-2-methyl-phenyl)-1-oxido-pyridin-1-ium-3-carboxamide N-(5-bromo-2-methyl-phenyl)-1-ox…

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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) 1.53 6.64 -28.39 1 4 0 55 307.147 2 ↓

Analogs

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Popular Name: N-(2-ethoxy-4-fluoro-phenyl)-1-oxido-pyridin-1-ium-3-carboxamide N-(2-ethoxy-4-fluoro-phenyl)-1-o…

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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) 0.87 5.54 -23.88 1 5 0 64 276.267 4 ↓

Analogs

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Popular Name: N-(3-chloro-2-methoxy-phenyl)-1-oxido-pyridin-1-ium-3-carboxamide N-(3-chloro-2-methoxy-phenyl)-1-…

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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) 0.98 5.19 -23.66 1 5 0 64 278.695 3 ↓

Analogs

16494266
16494266

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Popular Name: N-(3-allyloxyphenyl)-1-oxido-pyridin-1-ium-3-carboxamide N-(3-allyloxyphenyl)-1-oxido-pyr…

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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) 1.02 5.93 -30.29 1 5 0 64 270.288 5 ↓

Analogs

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Popular Name: 1-oxido-N-(2-propoxyphenyl)pyridin-1-ium-3-carboxamide 1-oxido-N-(2-propoxyphenyl)pyrid…

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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) 1.23 6.27 -23.81 1 5 0 64 272.304 5 ↓

Analogs

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Popular Name: N-(2-methoxy-4-methyl-phenyl)-1-oxido-pyridin-1-ium-3-carboxamide N-(2-methoxy-4-methyl-phenyl)-1-…

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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) 0.78 5.21 -24.57 1 5 0 64 258.277 3 ↓

Analogs

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Popular Name: N-(2,5-dimethylphenyl)-N-methyl-1-oxido-pyridin-1-ium-3-carboxamide N-(2,5-dimethylphenyl)-N-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) 1.41 8.29 -26.36 0 4 0 46 256.305 2 ↓

Analogs

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Popular Name: N-(3,5-dimethylphenyl)-N-methyl-1-oxido-pyridin-1-ium-3-carboxamide N-(3,5-dimethylphenyl)-N-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) 1.41 7.44 -27.05 0 4 0 46 256.305 2 ↓

Analogs

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Popular Name: N-(5-chloro-2-methylsulfanyl-phenyl)-1-oxido-pyridin-1-ium-3-carboxamide N-(5-chloro-2-methylsulfanyl-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) 1.38 6.77 -24.82 1 4 0 55 294.763 3 ↓

Analogs

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Popular Name: N-(3-chloro-2-ethoxy-phenyl)-1-oxido-pyridin-1-ium-3-carboxamide N-(3-chloro-2-ethoxy-phenyl)-1-o…

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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) 1.36 6.15 -23.44 1 5 0 64 292.722 4 ↓

Analogs

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Popular Name: N-(2,3-difluorophenyl)-1-oxido-pyridin-1-ium-3-carboxamide N-(2,3-difluorophenyl)-1-oxido-p…

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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) 0.57 5.28 -23.26 1 4 0 55 250.204 2 ↓

Analogs

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Popular Name: N-(5-carbamoyl-2-methyl-phenyl)-1-oxido-pyridin-1-ium-3-carboxamide N-(5-carbamoyl-2-methyl-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) -0.46 2.8 -38.23 3 6 0 98 271.276 3 ↓

Analogs

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Popular Name: N-(5-cyano-2-methyl-phenyl)-1-oxido-pyridin-1-ium-3-carboxamide N-(5-cyano-2-methyl-phenyl)-1-ox…

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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) 0.47 6.41 -32.49 1 5 0 78 253.261 2 ↓

Analogs

31265645
31265645

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Popular Name: N-[4-(methylcarbamoylamino)phenyl]-1-oxido-pyridin-1-ium-3-carboxamide N-[4-(methylcarbamoylamino)pheny…

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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) -0.15 2.67 -31.63 3 7 0 96 286.291 3 ↓

Parameters Provided:

ring.id = 49981
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 = 49981 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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