UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3-fluorophenyl)methyl]azepane (2S)-2-[(3-fluorophenyl)methyl]a…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.44 7.65 -36.53 2 1 1 17 208.3 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3-fluorophenyl)methyl]azepane (2R)-2-[(3-fluorophenyl)methyl]a…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.44 7.61 -39.9 2 1 1 17 208.3 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(1-methyl-1-phenyl-ethyl)azepane (2S)-2-(1-methyl-1-phenyl-ethyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.19 -37.68 2 1 1 17 218.364 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(1-methyl-1-phenyl-ethyl)azepane (2R)-2-(1-methyl-1-phenyl-ethyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.31 -32.93 2 1 1 17 218.364 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2-chloro-6-fluoro-phenyl)methyl]azepane (2S)-2-[(2-chloro-6-fluoro-pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.05 8.3 -29.01 2 1 1 17 242.745 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(2-chloro-6-fluoro-phenyl)methyl]azepane (2R)-2-[(2-chloro-6-fluoro-pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.05 8.06 -29.64 2 1 1 17 242.745 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-(trifluoromethyl)phenyl]methyl]azepane (2S)-2-[[4-(trifluoromethyl)phen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.59 -41.21 2 1 1 17 258.307 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-(trifluoromethyl)phenyl]methyl]azepane (2R)-2-[[4-(trifluoromethyl)phen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.55 -41.26 2 1 1 17 258.307 3 ↓

Analogs

53139709
53139709
53139711
53139711

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3,4-dimethylphenyl)methyl]azepane (2S)-2-[(3,4-dimethylphenyl)meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.13 8.81 -34.8 2 1 1 17 218.364 2 ↓

Analogs

53139709
53139709
53139711
53139711

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3,4-dimethylphenyl)methyl]azepane (2R)-2-[(3,4-dimethylphenyl)meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.13 8.77 -34.8 2 1 1 17 218.364 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2,5-dimethylphenyl)methyl]azepane (2S)-2-[(2,5-dimethylphenyl)meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.13 8.76 -34.87 2 1 1 17 218.364 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(2,5-dimethylphenyl)methyl]azepane (2R)-2-[(2,5-dimethylphenyl)meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.13 8.65 -35.21 2 1 1 17 218.364 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3-bromophenyl)methyl]azepane (2S)-2-[(3-bromophenyl)methyl]az…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.2 -35.6 2 1 1 17 269.206 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3-bromophenyl)methyl]azepane (2R)-2-[(3-bromophenyl)methyl]az…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.16 -38.85 2 1 1 17 269.206 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2-bromo-4-fluoro-phenyl)methyl]azepane (2S)-2-[(2-bromo-4-fluoro-phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.07 -39.94 2 1 1 17 287.196 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(2-bromo-4-fluoro-phenyl)methyl]azepane (2R)-2-[(2-bromo-4-fluoro-phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.04 -40.02 2 1 1 17 287.196 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2-bromo-5-fluoro-phenyl)methyl]azepane (2S)-2-[(2-bromo-5-fluoro-phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.11 -36.03 2 1 1 17 287.196 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(2-bromo-5-fluoro-phenyl)methyl]azepane (2R)-2-[(2-bromo-5-fluoro-phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.05 -36.21 2 1 1 17 287.196 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2-chloro-4-fluoro-phenyl)methyl]azepane (2S)-2-[(2-chloro-4-fluoro-pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.5 -31.62 2 1 1 17 242.745 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(2-chloro-4-fluoro-phenyl)methyl]azepane (2R)-2-[(2-chloro-4-fluoro-pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 7.97 -40.16 2 1 1 17 242.745 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3-bromo-4-fluoro-phenyl)methyl]azepane (2S)-2-[(3-bromo-4-fluoro-phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.24 -40.47 2 1 1 17 287.196 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3-bromo-4-fluoro-phenyl)methyl]azepane (2R)-2-[(3-bromo-4-fluoro-phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.2 -43.73 2 1 1 17 287.196 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4-ethylphenyl)methyl]azepane (2S)-2-[(4-ethylphenyl)methyl]az…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 9.03 -34.75 2 1 1 17 218.364 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4-ethylphenyl)methyl]azepane (2R)-2-[(4-ethylphenyl)methyl]az…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.99 -34.91 2 1 1 17 218.364 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4-bromo-2-fluoro-phenyl)methyl]azepane (2S)-2-[(4-bromo-2-fluoro-phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.54 -32.54 2 1 1 17 287.196 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4-bromo-2-fluoro-phenyl)methyl]azepane (2R)-2-[(4-bromo-2-fluoro-phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.17 -40.17 2 1 1 17 287.196 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2-bromophenyl)methyl]azepane (2S)-2-[(2-bromophenyl)methyl]az…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.04 -35.64 2 1 1 17 269.206 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(2-bromophenyl)methyl]azepane (2R)-2-[(2-bromophenyl)methyl]az…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 7.98 -35.86 2 1 1 17 269.206 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2,4-difluorophenyl)methyl]azepane (2S)-2-[(2,4-difluorophenyl)meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.56 7.98 -33.19 2 1 1 17 226.29 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(2,4-difluorophenyl)methyl]azepane (2R)-2-[(2,4-difluorophenyl)meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.56 7.62 -40.98 2 1 1 17 226.29 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3,5-dimethylphenyl)methyl]azepane (2S)-2-[(3,5-dimethylphenyl)meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.13 8.91 -34.82 2 1 1 17 218.364 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3,5-dimethylphenyl)methyl]azepane (2R)-2-[(3,5-dimethylphenyl)meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.13 8.87 -34.88 2 1 1 17 218.364 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2,3-difluorophenyl)methyl]azepane (2S)-2-[(2,3-difluorophenyl)meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.53 7.97 -32.04 2 1 1 17 226.29 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(2,3-difluorophenyl)methyl]azepane (2R)-2-[(2,3-difluorophenyl)meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.53 7.61 -42.6 2 1 1 17 226.29 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2,5-difluorophenyl)methyl]azepane (2S)-2-[(2,5-difluorophenyl)meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.56 7.66 -36.82 2 1 1 17 226.29 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(2,5-difluorophenyl)methyl]azepane (2R)-2-[(2,5-difluorophenyl)meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.56 7.76 -32.37 2 1 1 17 226.29 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(5-bromo-2-fluoro-phenyl)methyl]azepane (2S)-2-[(5-bromo-2-fluoro-phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.21 -36.01 2 1 1 17 287.196 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(5-bromo-2-fluoro-phenyl)methyl]azepane (2R)-2-[(5-bromo-2-fluoro-phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.3 -31.77 2 1 1 17 287.196 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[(2S)-azepan-2-yl]-1-phenyl-ethanol (1R)-1-[(2S)-azepan-2-yl]-1-phen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.89 4.89 -37.3 3 2 1 37 220.336 2 ↓
Hi High (pH 8-9.5) 2.89 3.68 -2.13 2 2 0 32 219.328 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[(2S)-azepan-2-yl]-1-phenyl-ethanol (1S)-1-[(2S)-azepan-2-yl]-1-phen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.89 5.01 -35.89 3 2 1 37 220.336 2 ↓
Hi High (pH 8-9.5) 2.89 3.83 -1.68 2 2 0 32 219.328 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[(2R)-azepan-2-yl]-1-phenyl-ethanol (1R)-1-[(2R)-azepan-2-yl]-1-phen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.89 4.9 -34.89 3 2 1 37 220.336 2 ↓
Hi High (pH 8-9.5) 2.89 3.99 -1.84 2 2 0 32 219.328 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[(2R)-azepan-2-yl]-1-phenyl-ethanol (1S)-1-[(2R)-azepan-2-yl]-1-phen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.89 4.75 -36.19 3 2 1 37 220.336 2 ↓
Hi High (pH 8-9.5) 2.89 3.83 -2.09 2 2 0 32 219.328 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-[(2S)-azepan-2-yl]-phenyl-methanol (S)-[(2S)-azepan-2-yl]-phenyl-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.31 4.92 -36.37 3 2 1 37 206.309 2 ↓
Hi High (pH 8-9.5) 2.31 3.72 -2.3 2 2 0 32 205.301 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-[(2S)-azepan-2-yl]-phenyl-methanol (R)-[(2S)-azepan-2-yl]-phenyl-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.31 4.37 -38.5 3 2 1 37 206.309 2 ↓
Hi High (pH 8-9.5) 2.31 3.38 -2.56 2 2 0 32 205.301 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-[(2R)-azepan-2-yl]-phenyl-methanol (S)-[(2R)-azepan-2-yl]-phenyl-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.31 4.3 -38.62 3 2 1 37 206.309 2 ↓
Hi High (pH 8-9.5) 2.31 3.34 -2.67 2 2 0 32 205.301 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-[(2R)-azepan-2-yl]-phenyl-methanol (R)-[(2R)-azepan-2-yl]-phenyl-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.31 4.76 -35.78 3 2 1 37 206.309 2 ↓
Hi High (pH 8-9.5) 2.31 3.91 -2.44 2 2 0 32 205.301 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-[(2S)-azepan-2-yl]-(4-chlorophenyl)methanol (S)-[(2S)-azepan-2-yl]-(4-chloro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.99 5.44 -39.92 3 2 1 37 240.754 2 ↓
Hi High (pH 8-9.5) 2.99 4.24 -2.38 2 2 0 32 239.746 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-[(2S)-azepan-2-yl]-(4-chlorophenyl)methanol (R)-[(2S)-azepan-2-yl]-(4-chloro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.99 4.89 -41.94 3 2 1 37 240.754 2 ↓
Hi High (pH 8-9.5) 2.99 3.9 -2.61 2 2 0 32 239.746 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-[(2R)-azepan-2-yl]-(4-chlorophenyl)methanol (S)-[(2R)-azepan-2-yl]-(4-chloro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.99 4.82 -42.13 3 2 1 37 240.754 2 ↓
Hi High (pH 8-9.5) 2.99 3.86 -2.91 2 2 0 32 239.746 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-[(2R)-azepan-2-yl]-(4-chlorophenyl)methanol (R)-[(2R)-azepan-2-yl]-(4-chloro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.99 5.28 -39.26 3 2 1 37 240.754 2 ↓
Hi High (pH 8-9.5) 2.99 4.44 -2.75 2 2 0 32 239.746 2 ↓

Parameters Provided:

ring.id = 38800
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 = 38800 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=38800&filter.purchasability=annotated

Embed Link to Results