UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(3-chlorophenyl)-4-(m-tolyl)butan-2-one 1-(3-chlorophenyl)-4-(m-tolyl)bu…

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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) 4.69 11.6 -7.93 0 1 0 17 272.775 5 ↓

Analogs

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Popular Name: 1-(3-chlorophenyl)-4-(o-tolyl)butan-2-one 1-(3-chlorophenyl)-4-(o-tolyl)bu…

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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) 4.66 11.4 -7.83 0 1 0 17 272.775 5 ↓

Analogs

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Popular Name: 1-(3-chlorophenyl)-4-(4-methoxyphenyl)butan-2-one 1-(3-chlorophenyl)-4-(4-methoxyp…

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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) 4.32 10.24 -9.3 0 2 0 26 288.774 6 ↓

Analogs

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Popular Name: (2R)-2-(o-tolyl)-3-oxo-5-(p-tolyl)pentanenitrile (2R)-2-(o-tolyl)-3-oxo-5-(p-toly…

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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) 4.03 11.82 -10.4 0 2 0 41 277.367 5 ↓

Analogs

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Popular Name: (2S)-2-(o-tolyl)-3-oxo-5-(p-tolyl)pentanenitrile (2S)-2-(o-tolyl)-3-oxo-5-(p-toly…

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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) 4.03 11.8 -10.23 0 2 0 41 277.367 5 ↓

Analogs

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Popular Name: (2R)-2-(3-chlorophenyl)-3-oxo-5-(p-tolyl)pentanenitrile (2R)-2-(3-chlorophenyl)-3-oxo-5-…

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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) 4.76 11.81 -9.61 0 2 0 41 297.785 5 ↓

Analogs

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Popular Name: (2S)-2-(3-chlorophenyl)-3-oxo-5-(p-tolyl)pentanenitrile (2S)-2-(3-chlorophenyl)-3-oxo-5-…

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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) 4.76 11.81 -9.51 0 2 0 41 297.785 5 ↓

Analogs

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Popular Name: (2R)-2-(4-bromophenyl)-3-oxo-5-(p-tolyl)pentanenitrile (2R)-2-(4-bromophenyl)-3-oxo-5-(…

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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) 4.91 11.93 -11.42 0 2 0 41 342.236 5 ↓

Analogs

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Popular Name: (2S)-2-(4-bromophenyl)-3-oxo-5-(p-tolyl)pentanenitrile (2S)-2-(4-bromophenyl)-3-oxo-5-(…

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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) 4.91 11.93 -11.22 0 2 0 41 342.236 5 ↓

Analogs

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Popular Name: (2R)-2-(4-chlorophenyl)-3-oxo-5-(p-tolyl)pentanenitrile (2R)-2-(4-chlorophenyl)-3-oxo-5-…

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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) 4.78 11.82 -11.42 0 2 0 41 297.785 5 ↓

Analogs

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Popular Name: (2S)-2-(4-chlorophenyl)-3-oxo-5-(p-tolyl)pentanenitrile (2S)-2-(4-chlorophenyl)-3-oxo-5-…

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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) 4.78 11.82 -11.29 0 2 0 41 297.785 5 ↓

Analogs

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Popular Name: (2R)-2-(4-fluorophenyl)-3-oxo-5-(p-tolyl)pentanenitrile (2R)-2-(4-fluorophenyl)-3-oxo-5-…

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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) 4.27 11.37 -12.16 0 2 0 41 281.33 5 ↓

Analogs

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Popular Name: (2S)-2-(4-fluorophenyl)-3-oxo-5-(p-tolyl)pentanenitrile (2S)-2-(4-fluorophenyl)-3-oxo-5-…

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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) 4.27 11.37 -11.93 0 2 0 41 281.33 5 ↓

Analogs

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Popular Name: (2R)-2-(3-fluorophenyl)-3-oxo-5-(p-tolyl)pentanenitrile (2R)-2-(3-fluorophenyl)-3-oxo-5-…

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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) 4.25 11.37 -10.08 0 2 0 41 281.33 5 ↓

Analogs

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Popular Name: (2S)-2-(3-fluorophenyl)-3-oxo-5-(p-tolyl)pentanenitrile (2S)-2-(3-fluorophenyl)-3-oxo-5-…

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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) 4.25 11.37 -9.95 0 2 0 41 281.33 5 ↓

Analogs

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Popular Name: (2R)-2-(3-bromophenyl)-3-oxo-5-(p-tolyl)pentanenitrile (2R)-2-(3-bromophenyl)-3-oxo-5-(…

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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) 4.89 11.92 -9.51 0 2 0 41 342.236 5 ↓

Analogs

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Popular Name: (2S)-2-(3-bromophenyl)-3-oxo-5-(p-tolyl)pentanenitrile (2S)-2-(3-bromophenyl)-3-oxo-5-(…

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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) 4.89 11.92 -9.42 0 2 0 41 342.236 5 ↓

Analogs

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Popular Name: (2R)-2-(2-fluorophenyl)-3-oxo-5-(p-tolyl)pentanenitrile (2R)-2-(2-fluorophenyl)-3-oxo-5-…

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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) 3.75 11.32 -7.93 0 2 0 41 281.33 5 ↓

Analogs

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Popular Name: (2S)-2-(2-fluorophenyl)-3-oxo-5-(p-tolyl)pentanenitrile (2S)-2-(2-fluorophenyl)-3-oxo-5-…

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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) 3.75 11.32 -7.77 0 2 0 41 281.33 5 ↓

Analogs

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Popular Name: (2R)-2-(2-chlorophenyl)-3-oxo-5-(p-tolyl)pentanenitrile (2R)-2-(2-chlorophenyl)-3-oxo-5-…

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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) 4.26 11.72 -7.33 0 2 0 41 297.785 5 ↓

Analogs

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Popular Name: (2S)-2-(2-chlorophenyl)-3-oxo-5-(p-tolyl)pentanenitrile (2S)-2-(2-chlorophenyl)-3-oxo-5-…

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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) 4.26 11.72 -7.26 0 2 0 41 297.785 5 ↓

Analogs

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Popular Name: 1-(2-chlorophenyl)-4-(p-tolyl)butan-2-one 1-(2-chlorophenyl)-4-(p-tolyl)bu…

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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) 4.69 11.53 -7.3 0 1 0 17 272.775 5 ↓

Analogs

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Popular Name: 1-(2-chloro-6-fluoro-phenyl)-4-(p-tolyl)butan-2-one 1-(2-chloro-6-fluoro-phenyl)-4-(…

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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) 4.80 11.55 -6.98 0 1 0 17 290.765 5 ↓

Analogs

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Popular Name: 1-(2-nitrophenyl)-4-(p-tolyl)butan-2-one 1-(2-nitrophenyl)-4-(p-tolyl)but…

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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) 3.97 11.55 -12.47 0 4 0 63 283.327 6 ↓

Analogs

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Popular Name: 1-(4-bromophenyl)-4-(p-tolyl)butan-2-one 1-(4-bromophenyl)-4-(p-tolyl)but…

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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) 4.87 11.73 -7.84 0 1 0 17 317.226 5 ↓

Analogs

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Popular Name: 1-(4-methoxyphenyl)-4-(p-tolyl)butan-2-one 1-(4-methoxyphenyl)-4-(p-tolyl)b…

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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) 4.11 10.4 -9.21 0 2 0 26 268.356 6 ↓

Analogs

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Popular Name: 1-(4-nitrophenyl)-4-(p-tolyl)butan-2-one 1-(4-nitrophenyl)-4-(p-tolyl)but…

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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) 4.02 11.82 -12.58 0 4 0 63 283.327 6 ↓

Analogs

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Popular Name: 1-(4-fluorophenyl)-4-(p-tolyl)butan-2-one 1-(4-fluorophenyl)-4-(p-tolyl)bu…

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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) 4.22 11.17 -8.66 0 1 0 17 256.32 5 ↓

Analogs

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Popular Name: 1-(4-chlorophenyl)-4-(p-tolyl)butan-2-one 1-(4-chlorophenyl)-4-(p-tolyl)bu…

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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) 4.74 11.62 -7.89 0 1 0 17 272.775 5 ↓

Analogs

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Popular Name: 1-(3-methoxyphenyl)-4-(p-tolyl)butan-2-one 1-(3-methoxyphenyl)-4-(p-tolyl)b…

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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) 4.09 10.4 -9.32 0 2 0 26 268.356 6 ↓

Analogs

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Popular Name: 1-(2-methoxyphenyl)-4-(p-tolyl)butan-2-one 1-(2-methoxyphenyl)-4-(p-tolyl)b…

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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) 4.07 10.46 -8.41 0 2 0 26 268.356 6 ↓

Analogs

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Popular Name: 1-(3-fluorophenyl)-4-(p-tolyl)butan-2-one 1-(3-fluorophenyl)-4-(p-tolyl)bu…

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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) 4.20 11.17 -8.73 0 1 0 17 256.32 5 ↓

Analogs

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Popular Name: 1-(2-fluorophenyl)-4-(p-tolyl)butan-2-one 1-(2-fluorophenyl)-4-(p-tolyl)bu…

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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) 4.17 11.14 -8.4 0 1 0 17 256.32 5 ↓

Analogs

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Popular Name: 1-(o-tolyl)-4-(p-tolyl)butan-2-one 1-(o-tolyl)-4-(p-tolyl)butan-2-one

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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) 4.46 11.62 -7.51 0 1 0 17 252.357 5 ↓

Analogs

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Popular Name: 1,4-bis(p-tolyl)butan-2-one 1,4-bis(p-tolyl)butan-2-one

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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) 4.50 11.78 -7.58 0 1 0 17 252.357 5 ↓

Analogs

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Popular Name: 1-phenyl-4-(p-tolyl)butan-2-one 1-phenyl-4-(p-tolyl)butan-2-one

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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) 4.06 11.1 -7.49 0 1 0 17 238.33 5 ↓

Analogs

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Popular Name: 1-(3-bromophenyl)-4-(p-tolyl)butan-2-one 1-(3-bromophenyl)-4-(p-tolyl)but…

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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) 4.84 11.72 -7.83 0 1 0 17 317.226 5 ↓

Analogs

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Popular Name: 1-(m-tolyl)-4-(p-tolyl)butan-2-one 1-(m-tolyl)-4-(p-tolyl)butan-2-one

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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) 4.48 11.77 -7.6 0 1 0 17 252.357 5 ↓

Analogs

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Popular Name: 1-(3-chlorophenyl)-4-(p-tolyl)butan-2-one 1-(3-chlorophenyl)-4-(p-tolyl)bu…

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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) 4.71 11.61 -7.9 0 1 0 17 272.775 5 ↓

Analogs

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Popular Name: 4-phenyl-1-(2,4,6-trimethylphenyl)butan-2-one 4-phenyl-1-(2,4,6-trimethylpheny…

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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) 4.81 12.14 -7.94 0 1 0 17 266.384 5 ↓

Analogs

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Popular Name: (2R)-2-acetamido-N-[(E,1S)-1-benzyl-3-cyano-2-hydroxy-3-(4-nitrophenyl)allyl]-4-methyl-pentanamide (2R)-2-acetamido-N-[(E,1S)-1-ben…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 9500 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 9500 0.21 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) 2.98 11.5 -19.84 2 9 0 145 464.522 11 ↓

Analogs

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Popular Name: (2R)-2-(2-chloro-4-fluoro-phenyl)-3-oxo-5-phenyl-pentanenitrile (2R)-2-(2-chloro-4-fluoro-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) 3.95 11.11 -6.93 0 2 0 41 301.748 5 ↓

Analogs

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Popular Name: (2S)-2-(2-chloro-4-fluoro-phenyl)-3-oxo-5-phenyl-pentanenitrile (2S)-2-(2-chloro-4-fluoro-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) 3.95 11.11 -6.88 0 2 0 41 301.748 5 ↓

Analogs

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Popular Name: 4-(2,5-dimethoxyphenyl)-4-methyl-1-phenyl-pentan-3-one 4-(2,5-dimethoxyphenyl)-4-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) 4.62 10.67 -8.91 0 3 0 36 312.409 7 ↓

Analogs

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Popular Name: 4-methyl-1,4-diphenyl-pentan-3-one 4-methyl-1,4-diphenyl-pentan-3-one

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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) 4.58 11.16 -6.86 0 1 0 17 252.357 5 ↓

Analogs

53138902
53138902
53138914
53138914
53143375
53143375
53143425
53143425
53143496
53143496

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Popular Name: 1-(2,5-dimethylphenyl)-4-phenyl-butan-2-one 1-(2,5-dimethylphenyl)-4-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) 4.43 11.62 -7.68 0 1 0 17 252.357 5 ↓

Analogs

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Popular Name: 1-(3,5-difluorophenyl)-4-phenyl-butan-2-one 1-(3,5-difluorophenyl)-4-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) 3.86 10.56 -8.62 0 1 0 17 260.283 5 ↓

Analogs

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Popular Name: (2R)-2-(3,5-difluorophenyl)-3-oxo-5-phenyl-pentanenitrile (2R)-2-(3,5-difluorophenyl)-3-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) 3.91 10.76 -12.03 0 2 0 41 285.293 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3,5-difluorophenyl)-3-oxo-5-phenyl-pentanenitrile (2S)-2-(3,5-difluorophenyl)-3-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) 3.91 10.76 -11.86 0 2 0 41 285.293 5 ↓

Analogs

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Popular Name: 1-(2-chlorophenyl)-4-(4-methoxyphenyl)butan-2-one 1-(2-chlorophenyl)-4-(4-methoxyp…

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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) 4.30 10.15 -8.54 0 2 0 26 288.774 6 ↓

Parameters Provided:

ring.id = 37724
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 = 37724 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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