UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(phenylsulfonyl)butanamide 4-[3-chloro-5-(trifluoromethyl)-…

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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) 2.38 -3.75 -16.69 2 5 0 90 406.813 7 ↓

Analogs

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Popular Name: 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(phenylsulfonyl)butanamide 4-[3-chloro-5-(trifluoromethyl)-…

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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) 2.38 -3.76 -17.04 2 5 0 90 406.813 7 ↓

Analogs

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Popular Name: 3-[[5-dodecoxy-6-[(E)-3-hydroxy-3-oxo-prop-1-enyl]-2-pyridyl]methylsulfonyl]benzoic 3-[[5-dodecoxy-6-[(E)-3-hydroxy-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LT4R1-1-E Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 148 0.26 Binding ≤ 10μM
Z80566-1-O U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other Other 1060 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 148 0.26 Binding ≤ 1μM
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 148 0.26 Binding ≤ 10μM
Z80566 Z80566 U-937 (Histiocytic Lymphoma Cells) 1060 0.23 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) 6.86 12.94 -133.4 0 8 -2 137 529.655 18 ↓
Lo Low (pH 4.5-6) 6.86 13.14 -115.7 1 8 -1 138 530.663 18 ↓

Analogs

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Popular Name: 2-[(6-methoxy-2-pyridyl)methylsulfonyl]benzoic 2-[(6-methoxy-2-pyridyl)methylsu…

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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) 1.59 3.58 -59.12 0 6 -1 96 306.319 5 ↓

Analogs

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Popular Name: 4-[(6-methoxy-2-pyridyl)methylsulfonyl]benzoic 4-[(6-methoxy-2-pyridyl)methylsu…

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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) 1.54 3.16 -54.32 0 6 -1 96 306.319 5 ↓

Analogs

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Popular Name: 3-[(6-methoxy-2-pyridyl)methylsulfonyl]benzoic 3-[(6-methoxy-2-pyridyl)methylsu…

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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) 1.52 3.15 -55.68 0 6 -1 96 306.319 5 ↓

Analogs

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Popular Name: 2-[(6-methoxy-2-pyridyl)methylsulfonyl]aniline 2-[(6-methoxy-2-pyridyl)methylsu…

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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) 1.50 0.83 -13.91 2 5 0 82 278.333 4 ↓

Analogs

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Popular Name: 4-[(6-methoxy-2-pyridyl)methylsulfonyl]aniline 4-[(6-methoxy-2-pyridyl)methylsu…

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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) 0.71 0.47 -15.26 2 5 0 82 278.333 4 ↓

Analogs

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Popular Name: 3,5-difluoro-4-[(6-methoxy-2-pyridyl)methylsulfonyl]aniline 3,5-difluoro-4-[(6-methoxy-2-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) 1.33 0.75 -17.1 2 5 0 82 314.313 4 ↓

Analogs

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Popular Name: 4-ethyl-3-(2-pyridylmethylsulfonyl)benzoic 4-ethyl-3-(2-pyridylmethylsulfon…

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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) 2.42 5.86 -63.5 0 5 -1 87 304.347 5 ↓

Analogs

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Popular Name: 2,4-dimethyl-5-(2-pyridylmethylsulfonyl)benzoic 2,4-dimethyl-5-(2-pyridylmethyls…

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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) 2.00 5.91 -61.28 0 5 -1 87 304.347 4 ↓

Analogs

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Popular Name: 3-(2-pyridylmethylsulfonyl)benzoic 3-(2-pyridylmethylsulfonyl)benzoic

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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) 1.12 4.67 -60.78 0 5 -1 87 276.293 4 ↓

Analogs

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Popular Name: 5-bromo-2-fluoro-3-(2-pyridylmethylsulfonyl)benzoic 5-bromo-2-fluoro-3-(2-pyridylmet…

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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) 2.07 5.27 -49.71 0 5 -1 87 373.179 4 ↓

Analogs

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Popular Name: 2-bromo-5-(2-pyridylmethylsulfonyl)benzoic 2-bromo-5-(2-pyridylmethylsulfon…

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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) 1.54 5.16 -57.71 0 5 -1 87 355.189 4 ↓

Analogs

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Popular Name: 5-chloro-2-fluoro-3-(2-pyridylmethylsulfonyl)benzoic 5-chloro-2-fluoro-3-(2-pyridylme…

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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) 1.94 5.17 -49.75 0 5 -1 87 328.728 4 ↓

Analogs

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Popular Name: 4-methoxy-3-(2-pyridylmethylsulfonyl)benzoic 4-methoxy-3-(2-pyridylmethylsulf…

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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) 1.57 4.47 -62.41 0 6 -1 96 306.319 5 ↓

Analogs

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Popular Name: 3,4-dimethyl-5-(2-pyridylmethylsulfonyl)benzoic 3,4-dimethyl-5-(2-pyridylmethyls…

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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) 2.34 5.8 -61 0 5 -1 87 304.347 4 ↓

Analogs

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Popular Name: 2-methyl-5-(2-pyridylmethylsulfonyl)benzoic 2-methyl-5-(2-pyridylmethylsulfo…

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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) 1.18 5.31 -57.57 0 5 -1 87 290.32 4 ↓

Analogs

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Popular Name: 2,6-dichloro-3-(2-pyridylmethylsulfonyl)benzoic 2,6-dichloro-3-(2-pyridylmethyls…

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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) 2.46 5.35 -49.52 0 5 -1 87 345.183 4 ↓

Analogs

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Popular Name: 2-fluoro-5-(2-pyridylmethylsulfonyl)benzoic 2-fluoro-5-(2-pyridylmethylsulfo…

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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) 0.90 4.7 -62.04 0 5 -1 87 294.283 4 ↓

Analogs

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Popular Name: 2,6-difluoro-3-(2-pyridylmethylsulfonyl)benzoic 2,6-difluoro-3-(2-pyridylmethyls…

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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) 1.43 4.69 -56.53 0 5 -1 87 312.273 4 ↓

Analogs

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Popular Name: 4-chloro-3-(2-pyridylmethylsulfonyl)benzoic 4-chloro-3-(2-pyridylmethylsulfo…

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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) 2.19 5.08 -55.08 0 5 -1 87 310.738 4 ↓

Analogs

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Popular Name: 2-chloro-5-(2-pyridylmethylsulfonyl)benzoic 2-chloro-5-(2-pyridylmethylsulfo…

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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 5.06 -58.63 0 5 -1 87 310.738 4 ↓

Analogs

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Popular Name: 4-bromo-3-(2-pyridylmethylsulfonyl)benzoic 4-bromo-3-(2-pyridylmethylsulfon…

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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) 2.32 5.18 -54.74 0 5 -1 87 355.189 4 ↓

Parameters Provided:

ring.id = 228646
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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