UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2016043
2016043
34068428
34068428
34068429
34068429
39598130
39598130
39598132
39598132

Draw Identity 99% 90% 80% 70%

Popular Name: Inaperisone Hydrochloride Inaperisone Hydrochloride

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) 3.55 2.49 -37.58 1 2 1 21 246.374 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-2-ethylpyrrolidin-1-yl]-1-phenyl-propan-1-one 3-[(2R)-2-ethylpyrrolidin-1-yl]-…

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) 3.03 9.6 -37.84 1 2 1 22 232.347 5 ↓
Hi High (pH 8-9.5) 3.03 7.69 -5.93 0 2 0 20 231.339 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S)-2-ethylpyrrolidin-1-yl]-1-phenyl-propan-1-one 3-[(2S)-2-ethylpyrrolidin-1-yl]-…

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) 3.03 9.64 -37.96 1 2 1 22 232.347 5 ↓
Hi High (pH 8-9.5) 3.03 7.71 -5.98 0 2 0 20 231.339 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-2-methylpyrrolidin-1-yl]-1-phenyl-propan-1-one 3-[(2R)-2-methylpyrrolidin-1-yl]…

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) 2.49 8.84 -37.97 1 2 1 22 218.32 4 ↓
Hi High (pH 8-9.5) 2.49 6.59 -6.17 0 2 0 20 217.312 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S)-2-methylpyrrolidin-1-yl]-1-phenyl-propan-1-one 3-[(2S)-2-methylpyrrolidin-1-yl]…

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) 2.49 8.48 -38.93 1 2 1 22 218.32 4 ↓
Hi High (pH 8-9.5) 2.49 6.19 -5.88 0 2 0 20 217.312 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3R)-3-methylpyrrolidin-1-yl]-1-phenyl-propan-1-one 3-[(3R)-3-methylpyrrolidin-1-yl]…

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) 2.64 8.76 -40.38 1 2 1 22 218.32 4 ↓
Hi High (pH 8-9.5) 2.64 6.4 -5.98 0 2 0 20 217.312 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S)-3-methylpyrrolidin-1-yl]-1-phenyl-propan-1-one 3-[(3S)-3-methylpyrrolidin-1-yl]…

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) 2.64 8.78 -40.33 1 2 1 22 218.32 4 ↓
Hi High (pH 8-9.5) 2.64 6.41 -6.04 0 2 0 20 217.312 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenyl-propan-1-one 3-[(2R)-2-(hydroxymethyl)pyrroli…

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) 1.52 5.57 -37.36 2 3 1 42 234.319 5 ↓
Hi High (pH 8-9.5) 1.52 3.44 -7.3 1 3 0 41 233.311 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenyl-propan-1-one 3-[(2S)-2-(hydroxymethyl)pyrroli…

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) 1.52 5.63 -37.7 2 3 1 42 234.319 5 ↓
Hi High (pH 8-9.5) 1.52 3.51 -7.14 1 3 0 41 233.311 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-phenyl-propan-1-one 3-[(2R)-2-(3-hydroxypropyl)pyrro…

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) 2.06 7.04 -40.88 2 3 1 42 262.373 7 ↓
Hi High (pH 8-9.5) 2.06 5.14 -8.65 1 3 0 41 261.365 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-phenyl-propan-1-one 3-[(2S)-2-(3-hydroxypropyl)pyrro…

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) 2.06 7.06 -40.83 2 3 1 42 262.373 7 ↓
Hi High (pH 8-9.5) 2.06 5.16 -8.67 1 3 0 41 261.365 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-bromophenyl)-3-[(2R)-2-ethylpyrrolidin-1-yl]propan-1-one 1-(4-bromophenyl)-3-[(2R)-2-ethy…

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) 3.84 10.24 -40.13 1 2 1 22 311.243 5 ↓
Hi High (pH 8-9.5) 3.84 8.32 -5.17 0 2 0 20 310.235 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-bromophenyl)-3-[(2S)-2-ethylpyrrolidin-1-yl]propan-1-one 1-(4-bromophenyl)-3-[(2S)-2-ethy…

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) 3.84 10.26 -40.16 1 2 1 22 311.243 5 ↓
Hi High (pH 8-9.5) 3.84 8.33 -5.12 0 2 0 20 310.235 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-bromophenyl)-3-[(2R)-2-ethylpyrrolidin-1-yl]propan-1-one 1-(3-bromophenyl)-3-[(2R)-2-ethy…

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) 3.81 10.23 -41.59 1 2 1 22 311.243 5 ↓
Hi High (pH 8-9.5) 3.81 8.31 -6.87 0 2 0 20 310.235 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-bromophenyl)-3-[(2S)-2-ethylpyrrolidin-1-yl]propan-1-one 1-(3-bromophenyl)-3-[(2S)-2-ethy…

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) 3.81 10.25 -41.7 1 2 1 22 311.243 5 ↓
Hi High (pH 8-9.5) 3.81 8.32 -6.91 0 2 0 20 310.235 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-2-ethylpyrrolidin-1-yl]-1-(p-tolyl)propan-1-one 3-[(2R)-2-ethylpyrrolidin-1-yl]-…

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) 3.48 10.28 -37.85 1 2 1 22 246.374 5 ↓
Hi High (pH 8-9.5) 3.48 8.37 -5.9 0 2 0 20 245.366 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S)-2-ethylpyrrolidin-1-yl]-1-(p-tolyl)propan-1-one 3-[(2S)-2-ethylpyrrolidin-1-yl]-…

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) 3.48 10.31 -37.96 1 2 1 22 246.374 5 ↓
Hi High (pH 8-9.5) 3.48 8.39 -5.85 0 2 0 20 245.366 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(2R)-2-ethylpyrrolidin-1-yl]-2-methyl-1-phenyl-propan-1-one (2R)-3-[(2R)-2-ethylpyrrolidin-1…

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) 3.50 10.2 -31.75 1 2 1 22 246.374 5 ↓
Hi High (pH 8-9.5) 3.50 8.38 -6.1 0 2 0 20 245.366 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(2S)-2-ethylpyrrolidin-1-yl]-2-methyl-1-phenyl-propan-1-one (2R)-3-[(2S)-2-ethylpyrrolidin-1…

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) 3.50 10.23 -36.03 1 2 1 22 246.374 5 ↓
Hi High (pH 8-9.5) 3.50 8.58 -5.72 0 2 0 20 245.366 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-bromophenyl)-3-[(2R)-2-methylpyrrolidin-1-yl]propan-1-one 1-(4-bromophenyl)-3-[(2R)-2-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) 3.30 9.47 -40.2 1 2 1 22 297.216 4 ↓
Hi High (pH 8-9.5) 3.30 7.22 -5.4 0 2 0 20 296.208 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-bromophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]propan-1-one 1-(4-bromophenyl)-3-[(2S)-2-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) 3.30 9.11 -41.15 1 2 1 22 297.216 4 ↓
Hi High (pH 8-9.5) 3.30 6.81 -5.07 0 2 0 20 296.208 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-bromophenyl)-3-[(2R)-2-methylpyrrolidin-1-yl]propan-1-one 1-(3-bromophenyl)-3-[(2R)-2-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) 3.28 9.46 -41.71 1 2 1 22 297.216 4 ↓
Hi High (pH 8-9.5) 3.28 7.21 -7.16 0 2 0 20 296.208 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-bromophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]propan-1-one 1-(3-bromophenyl)-3-[(2S)-2-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) 3.28 9.39 -41.87 1 2 1 22 297.216 4 ↓
Hi High (pH 8-9.5) 3.28 7.26 -7.02 0 2 0 20 296.208 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S)-2-methylpyrrolidin-1-yl]-1-(p-tolyl)propan-1-one 3-[(2S)-2-methylpyrrolidin-1-yl]…

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) 2.94 9.15 -38.95 1 2 1 22 232.347 4 ↓
Hi High (pH 8-9.5) 2.94 6.85 -5.83 0 2 0 20 231.339 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-2-methylpyrrolidin-1-yl]-1-(p-tolyl)propan-1-one 3-[(2R)-2-methylpyrrolidin-1-yl]…

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) 2.94 9.45 -38.15 1 2 1 22 232.347 4 ↓
Hi High (pH 8-9.5) 2.94 7.34 -6 0 2 0 20 231.339 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-3-[(2R)-2-methylpyrrolidin-1-yl]-1-phenyl-propan-1-one (2R)-2-methyl-3-[(2R)-2-methylpy…

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) 2.97 9.46 -32.72 1 2 1 22 232.347 4 ↓
Hi High (pH 8-9.5) 2.97 7.36 -6.92 0 2 0 20 231.339 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]-1-phenyl-propan-1-one (2R)-2-methyl-3-[(2S)-2-methylpy…

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) 2.97 9.37 -36.28 1 2 1 22 232.347 4 ↓
Hi High (pH 8-9.5) 2.97 7.52 -5.88 0 2 0 20 231.339 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-bromophenyl)-3-pyrrolidin-1-yl-propan-1-one 1-(3-bromophenyl)-3-pyrrolidin-1…

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) 2.95 8.84 -38.08 1 2 1 22 283.189 4 ↓
Hi High (pH 8-9.5) 2.95 6.37 -4.57 0 2 0 20 282.181 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-bromophenyl)-3-[(3R)-3-methylpyrrolidin-1-yl]propan-1-one 1-(4-bromophenyl)-3-[(3R)-3-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) 3.45 9.39 -42.62 1 2 1 22 297.216 4 ↓
Hi High (pH 8-9.5) 3.45 7.03 -5.16 0 2 0 20 296.208 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-bromophenyl)-3-[(3S)-3-methylpyrrolidin-1-yl]propan-1-one 1-(4-bromophenyl)-3-[(3S)-3-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) 3.45 9.41 -42.56 1 2 1 22 297.216 4 ↓
Hi High (pH 8-9.5) 3.45 7.03 -5.25 0 2 0 20 296.208 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-bromophenyl)-3-[(3R)-3-methylpyrrolidin-1-yl]propan-1-one 1-(3-bromophenyl)-3-[(3R)-3-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) 3.42 9.38 -44.13 1 2 1 22 297.216 4 ↓
Hi High (pH 8-9.5) 3.42 7.02 -6.92 0 2 0 20 296.208 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-bromophenyl)-3-[(3S)-3-methylpyrrolidin-1-yl]propan-1-one 1-(3-bromophenyl)-3-[(3S)-3-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) 3.42 9.45 -43.75 1 2 1 22 297.216 4 ↓
Hi High (pH 8-9.5) 3.42 6.97 -6.91 0 2 0 20 296.208 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S)-3-methylpyrrolidin-1-yl]-1-(p-tolyl)propan-1-one 3-[(3S)-3-methylpyrrolidin-1-yl]…

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) 3.09 9.49 -39.81 1 2 1 22 232.347 4 ↓
Hi High (pH 8-9.5) 3.09 7.03 -6.01 0 2 0 20 231.339 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3R)-3-methylpyrrolidin-1-yl]-1-(p-tolyl)propan-1-one 3-[(3R)-3-methylpyrrolidin-1-yl]…

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) 3.09 9.52 -40.01 1 2 1 22 232.347 4 ↓
Hi High (pH 8-9.5) 3.09 7.05 -5.84 0 2 0 20 231.339 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-3-[(3R)-3-methylpyrrolidin-1-yl]-1-phenyl-propan-1-one (2R)-2-methyl-3-[(3R)-3-methylpy…

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) 3.12 9.37 -38.43 1 2 1 22 232.347 4 ↓
Hi High (pH 8-9.5) 3.12 7.28 -5.7 0 2 0 20 231.339 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-3-[(3S)-3-methylpyrrolidin-1-yl]-1-phenyl-propan-1-one (2R)-2-methyl-3-[(3S)-3-methylpy…

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) 3.12 9.38 -38.42 1 2 1 22 232.347 4 ↓
Hi High (pH 8-9.5) 3.12 7.29 -5.79 0 2 0 20 231.339 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-bromophenyl)-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one 1-(4-bromophenyl)-3-[(2R)-2-(hyd…

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) 2.33 5.78 -44.23 2 3 1 42 313.215 5 ↓
Hi High (pH 8-9.5) 2.33 3.91 -6.07 1 3 0 41 312.207 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-bromophenyl)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one 1-(4-bromophenyl)-3-[(2S)-2-(hyd…

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) 2.33 6.26 -39.93 2 3 1 42 313.215 5 ↓
Hi High (pH 8-9.5) 2.33 4.13 -6.41 1 3 0 41 312.207 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-bromophenyl)-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one 1-(3-bromophenyl)-3-[(2R)-2-(hyd…

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) 2.30 6.19 -36.23 2 3 1 42 313.215 5 ↓
Hi High (pH 8-9.5) 2.30 4.06 -5.86 1 3 0 41 312.207 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-bromophenyl)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one 1-(3-bromophenyl)-3-[(2S)-2-(hyd…

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) 2.30 6.26 -36.54 2 3 1 42 313.215 5 ↓
Hi High (pH 8-9.5) 2.30 4.14 -5.74 1 3 0 41 312.207 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-bromophenyl)-3-[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one 1-(4-bromophenyl)-3-[(2R)-2-(3-h…

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) 2.87 7.67 -42.98 2 3 1 42 341.269 7 ↓
Hi High (pH 8-9.5) 2.87 5.77 -7.68 1 3 0 41 340.261 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-bromophenyl)-3-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one 1-(4-bromophenyl)-3-[(2S)-2-(3-h…

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) 2.87 7.7 -43.01 2 3 1 42 341.269 7 ↓
Hi High (pH 8-9.5) 2.87 5.78 -7.67 1 3 0 41 340.261 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-bromophenyl)-3-[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one 1-(3-bromophenyl)-3-[(2R)-2-(3-h…

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) 2.85 7.67 -39.4 2 3 1 42 341.269 7 ↓
Hi High (pH 8-9.5) 2.85 5.76 -6.88 1 3 0 41 340.261 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-bromophenyl)-3-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one 1-(3-bromophenyl)-3-[(2S)-2-(3-h…

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) 2.85 7.7 -39.45 2 3 1 42 341.269 7 ↓
Hi High (pH 8-9.5) 2.85 5.79 -6.87 1 3 0 41 340.261 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-(p-tolyl)propan-1-one 3-[(2R)-2-(3-hydroxypropyl)pyrro…

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) 2.51 7.71 -40.78 2 3 1 42 276.4 7 ↓
Hi High (pH 8-9.5) 2.51 5.81 -8.46 1 3 0 41 275.392 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-(p-tolyl)propan-1-one 3-[(2S)-2-(3-hydroxypropyl)pyrro…

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) 2.51 7.75 -40.84 2 3 1 42 276.4 7 ↓
Hi High (pH 8-9.5) 2.51 5.84 -8.6 1 3 0 41 275.392 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-methyl-1-phenyl-propan-1-one (2S)-3-[(2R)-2-(3-hydroxypropyl)…

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) 2.54 7.64 -35.72 2 3 1 42 276.4 7 ↓
Hi High (pH 8-9.5) 2.54 5.83 -9.22 1 3 0 41 275.392 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-methyl-1-phenyl-propan-1-one (2R)-3-[(2R)-2-(3-hydroxypropyl)…

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) 2.54 7.64 -39.14 2 3 1 42 276.4 7 ↓
Hi High (pH 8-9.5) 2.54 6.03 -8.56 1 3 0 41 275.392 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydroxy-2-nitro-phenyl)-3-pyrrolidin-1-yl-propan-1-one 1-(3,4-dihydroxy-2-nitro-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) 1.31 5.22 -57.75 3 7 1 108 281.288 5 ↓
Hi High (pH 8-9.5) 1.31 3.67 -56.23 1 7 -1 109 279.272 5 ↓

Analogs

5355973
5355973
5852910
5852910

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(p-tolyl)-3-pyrrolidin-1-yl-pentan-1-one (3S)-1-(p-tolyl)-3-pyrrolidin-1-…

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) 3.48 9.91 -30.94 1 2 1 22 246.374 5 ↓

Parameters Provided:

ring.id = 278
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 = 278 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=278&filter.purchasability=annotated

Embed Link to Results