UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3S,4R)-4-hydroxy-1,1-dioxo-thiolan-3-yl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[(3S,4R)-4-hydroxy-1,1-di…

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) -1.06 0.86 -60.35 2 6 0 99 263.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3S,4R)-4-hydroxy-1,1-dioxo-thiolan-3-yl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[(3S,4R)-4-hydroxy-1,1-di…

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) -1.06 0.88 -59.85 2 6 0 99 263.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[(3R)-1,1-dioxothiolan-3-…

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) -0.14 3.51 -64.94 1 5 0 79 247.316 2 ↓
Hi High (pH 8-9.5) -0.14 1.05 -53.06 0 5 -1 78 246.308 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[(3R)-1,1-dioxothiolan-3-…

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) -0.14 3.47 -63.19 1 5 0 79 247.316 2 ↓
Hi High (pH 8-9.5) -0.14 1.08 -54.89 0 5 -1 78 246.308 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-[(3S,4R)-4-hydroxy-1,1-dioxo-thiolan-3-yl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[(3S,4R)-4-hydrox…

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) -0.73 1.4 -56.24 2 6 0 99 277.342 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-[(3S,4R)-4-hydroxy-1,1-dioxo-thiolan-3-yl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[(3S,4R)-4-hydrox…

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) -0.73 1.38 -58.59 2 6 0 99 277.342 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-[(3R)-1,1-dioxothiolan-3-…

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) 0.19 4.05 -61.84 1 5 0 79 261.343 3 ↓
Hi High (pH 8-9.5) 0.19 1.65 -51.66 0 5 -1 78 260.335 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-[(3R)-1,1-dioxothiolan-3-…

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) 0.19 3.98 -61.22 1 5 0 79 261.343 3 ↓
Hi High (pH 8-9.5) 0.19 1.5 -49.63 0 5 -1 78 260.335 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3S,4R)-4-hydroxy-1,1-dioxo-thiolan-3-yl]-3-propyl-pyrrolidine-3-carboxylic (3S)-1-[(3S,4R)-4-hydroxy-1,1-di…

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) -0.17 2.23 -56.62 2 6 0 99 291.369 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3S,4R)-4-hydroxy-1,1-dioxo-thiolan-3-yl]-3-propyl-pyrrolidine-3-carboxylic (3R)-1-[(3S,4R)-4-hydroxy-1,1-di…

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) -0.17 2.1 -58.06 2 6 0 99 291.369 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-propyl-pyrrolidine-3-carboxylic (3S)-1-[(3R)-1,1-dioxothiolan-3-…

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) 0.75 4.8 -55.43 1 5 0 79 275.37 4 ↓
Hi High (pH 8-9.5) 0.75 2.33 -51.86 0 5 -1 78 274.362 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-propyl-pyrrolidine-3-carboxylic (3R)-1-[(3R)-1,1-dioxothiolan-3-…

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) 0.75 4.74 -61.32 1 5 0 79 275.37 4 ↓
Hi High (pH 8-9.5) 0.75 2.26 -50.03 0 5 -1 78 274.362 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-1,1-dioxo-3-pyrrolidin-1-yl-thiolan-3-yl]methanamine [(3S)-1,1-dioxo-3-pyrrolidin-1-y…

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) -0.86 -1.65 -59.03 3 4 1 65 219.33 2 ↓
Mid Mid (pH 6-8) -0.86 -0.08 -44.29 3 4 1 65 219.33 2 ↓
Mid Mid (pH 6-8) -0.86 -2.01 -9.99 2 4 0 63 218.322 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-1,1-dioxo-3-pyrrolidin-1-yl-thiolan-3-yl]methanamine [(3R)-1,1-dioxo-3-pyrrolidin-1-y…

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) -0.86 -1.71 -59.52 3 4 1 65 219.33 2 ↓
Mid Mid (pH 6-8) -0.86 0.07 -42.99 3 4 1 65 219.33 2 ↓
Mid Mid (pH 6-8) -0.86 -2.02 -9.17 2 4 0 63 218.322 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(2R)-2-methylpyrrolidin-1-yl]-1,1-dioxo-thiolan-3-yl]methanamine [(3S)-3-[(2R)-2-methylpyrrolidin…

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) -0.53 -1.33 -9.91 2 4 0 63 232.349 2 ↓
Mid Mid (pH 6-8) -0.53 -1.02 -57.74 3 4 1 65 233.357 2 ↓
Mid Mid (pH 6-8) -0.53 0.34 -40.48 3 4 1 65 233.357 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]-1,1-dioxo-thiolan-3-yl]methanamine [(3S)-3-[(2S)-2-methylpyrrolidin…

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) -0.53 -2.18 -10.79 2 4 0 63 232.349 2 ↓
Mid Mid (pH 6-8) -0.53 -1.81 -59.79 3 4 1 65 233.357 2 ↓
Mid Mid (pH 6-8) -0.53 -0.22 -41.64 3 4 1 65 233.357 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(2R)-2-ethylpyrrolidin-1-yl]-1,1-dioxo-thiolan-3-yl]methanamine [(3S)-3-[(2R)-2-ethylpyrrolidin-…

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) 0.00 -0.37 -9.96 2 4 0 63 246.376 3 ↓
Mid Mid (pH 6-8) 0.00 -0.24 -61.87 3 4 1 65 247.384 3 ↓
Mid Mid (pH 6-8) 0.00 1.23 -42.44 3 4 1 65 247.384 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(2S)-2-ethylpyrrolidin-1-yl]-1,1-dioxo-thiolan-3-yl]methanamine [(3S)-3-[(2S)-2-ethylpyrrolidin-…

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) 0.00 -0.72 -8.64 2 4 0 63 246.376 3 ↓
Mid Mid (pH 6-8) 0.00 -0.62 -58.86 3 4 1 65 247.384 3 ↓
Mid Mid (pH 6-8) 0.00 1.34 -43.81 3 4 1 65 247.384 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(3R)-3-methylpyrrolidin-1-yl]-1,1-dioxo-thiolan-3-yl]methanamine [(3S)-3-[(3R)-3-methylpyrrolidin…

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) -0.38 -1.96 -10.41 2 4 0 63 232.349 2 ↓
Mid Mid (pH 6-8) -0.38 0.46 -42.3 3 4 1 65 233.357 2 ↓
Mid Mid (pH 6-8) -0.38 -1.1 -59.43 3 4 1 65 233.357 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(3S)-3-methylpyrrolidin-1-yl]-1,1-dioxo-thiolan-3-yl]methanamine [(3S)-3-[(3S)-3-methylpyrrolidin…

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) -0.38 -1.83 -10.38 2 4 0 63 232.349 2 ↓
Mid Mid (pH 6-8) -0.38 -0.99 -59.83 3 4 1 65 233.357 2 ↓
Mid Mid (pH 6-8) -0.38 0.49 -42.32 3 4 1 65 233.357 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-1-[(3S)-3-(aminomethyl)-1,1-dioxo-thiolan-3-yl]pyrrolidin-2-yl]-N,N-dimethyl-methanamine 1-[(2S)-1-[(3S)-3-(aminomethyl)-…

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) -0.84 2.04 -130.25 4 5 2 69 277.434 4 ↓
Hi High (pH 8-9.5) -0.84 -1.93 -9.6 2 5 0 67 275.418 4 ↓
Hi High (pH 8-9.5) -0.84 1.49 -42.14 3 5 1 68 276.426 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-1-[(3S)-3-(aminomethyl)-1,1-dioxo-thiolan-3-yl]pyrrolidin-2-yl]-N,N-dimethyl-methanamine 1-[(2R)-1-[(3S)-3-(aminomethyl)-…

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) -0.84 0.49 -109.08 4 5 2 69 277.434 4 ↓
Hi High (pH 8-9.5) -0.84 -0.11 -8.58 2 5 0 67 275.418 4 ↓
Hi High (pH 8-9.5) -0.84 -0.34 -38.4 3 5 1 68 276.426 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1,1-dioxo-3-pyrrolidin-1-yl-thiolane-3-carboxylic (3S)-1,1-dioxo-3-pyrrolidin-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) -2.40 2.62 -34.78 1 5 0 79 233.289 2 ↓
Hi High (pH 8-9.5) -2.40 0.3 -42.99 0 5 -1 78 232.281 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1,1-dioxo-3-pyrrolidin-1-yl-thiolane-3-carboxylic (3R)-1,1-dioxo-3-pyrrolidin-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) -2.40 2.49 -42.02 1 5 0 79 233.289 2 ↓
Hi High (pH 8-9.5) -2.40 0.25 -50.64 0 5 -1 78 232.281 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1,1-dioxo-3-pyrrolidin-1-yl-thiolane-3-carbonitrile (3S)-1,1-dioxo-3-pyrrolidin-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) 0.12 -0.16 -12.65 0 4 0 61 214.29 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1,1-dioxo-3-pyrrolidin-1-yl-thiolane-3-carbonitrile (3R)-1,1-dioxo-3-pyrrolidin-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) 0.12 -0.17 -13.52 0 4 0 61 214.29 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3S)-3-(aminomethyl)-1,1-dioxo-thiolan-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[(3S)-3-(aminomethyl)-1,1…

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) -1.11 -0.68 -122.83 4 5 2 69 263.407 3 ↓
Hi High (pH 8-9.5) -1.11 -3.4 -10.29 2 5 0 67 261.391 3 ↓
Mid Mid (pH 6-8) -1.11 -3.08 -59.48 3 5 1 68 262.399 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3S)-3-(aminomethyl)-1,1-dioxo-thiolan-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(3S)-3-(aminomethyl)-1,1…

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) -1.11 -0.46 -111.17 4 5 2 69 263.407 3 ↓
Hi High (pH 8-9.5) -1.11 -3.25 -10.64 2 5 0 67 261.391 3 ↓
Mid Mid (pH 6-8) -1.11 -2.84 -61.42 3 5 1 68 262.399 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3S,4R)-4-amino-1,1-dioxo-thiolan-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[(3S,4R)-4-amino-1,1-diox…

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) -1.40 -0.58 -44.6 3 5 1 68 248.372 2 ↓
Hi High (pH 8-9.5) -1.40 -2.98 -9.71 2 5 0 67 247.364 2 ↓
Mid Mid (pH 6-8) -1.40 -0.13 -125.37 4 5 2 69 249.38 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3S,4R)-4-amino-1,1-dioxo-thiolan-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(3S,4R)-4-amino-1,1-diox…

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) -1.40 -0.61 -44.99 3 5 1 68 248.372 2 ↓
Hi High (pH 8-9.5) -1.40 -3.01 -9.68 2 5 0 67 247.364 2 ↓
Mid Mid (pH 6-8) -1.40 -0.1 -122.61 4 5 2 69 249.38 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1,1-dioxo-thiolan-3-ol (3R,4S)-4-[(3R)-3-(dimethylamino…

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) -0.90 -1.33 -45.95 2 5 1 62 249.356 2 ↓
Hi High (pH 8-9.5) -0.90 -3.75 -11.22 1 5 0 61 248.348 2 ↓
Mid Mid (pH 6-8) -0.90 -1.54 -47.63 2 5 1 62 249.356 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,1-dioxo-thiolan-3-ol (3R,4S)-4-[(3S)-3-(dimethylamino…

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) -0.90 -1.51 -46.06 2 5 1 62 249.356 2 ↓
Hi High (pH 8-9.5) -0.90 -3.89 -11.39 1 5 0 61 248.348 2 ↓
Mid Mid (pH 6-8) -0.90 -1.44 -47.54 2 5 1 62 249.356 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-4-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-1,1-dioxo-thiolan-3-ol (3R,4S)-4-[(3R)-3-(diethylamino)…

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) -0.15 -0.21 -48.47 2 5 1 62 277.41 4 ↓
Hi High (pH 8-9.5) -0.15 -2.4 -10.87 1 5 0 61 276.402 4 ↓
Mid Mid (pH 6-8) -0.15 -0.31 -44.05 2 5 1 62 277.41 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-4-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-1,1-dioxo-thiolan-3-ol (3R,4S)-4-[(3S)-3-(diethylamino)…

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) -0.15 -0.18 -47.86 2 5 1 62 277.41 4 ↓
Hi High (pH 8-9.5) -0.15 -2.62 -11.02 1 5 0 61 276.402 4 ↓
Mid Mid (pH 6-8) -0.15 1.97 -120.62 3 5 2 63 278.418 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3S)-3-(aminomethyl)-1,1-dioxo-thiolan-3-yl]-N,N-diethyl-pyrrolidin-3-amine (3R)-1-[(3S)-3-(aminomethyl)-1,1…

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) -0.36 0.45 -110.04 4 5 2 69 291.461 5 ↓
Hi High (pH 8-9.5) -0.36 -1.94 -10.23 2 5 0 67 289.445 5 ↓
Mid Mid (pH 6-8) -0.36 -1.66 -61.45 3 5 1 68 290.453 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3S)-3-(aminomethyl)-1,1-dioxo-thiolan-3-yl]-N,N-diethyl-pyrrolidin-3-amine (3S)-1-[(3S)-3-(aminomethyl)-1,1…

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) -0.36 0.32 -121.07 4 5 2 69 291.461 5 ↓
Hi High (pH 8-9.5) -0.36 -2.11 -9.72 2 5 0 67 289.445 5 ↓
Mid Mid (pH 6-8) -0.36 -1.8 -60.94 3 5 1 68 290.453 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3S,4R)-4-amino-1,1-dioxo-thiolan-3-yl]-N,N-diethyl-pyrrolidin-3-amine (3R)-1-[(3S,4R)-4-amino-1,1-diox…

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) -0.64 0.44 -42.79 3 5 1 68 276.426 4 ↓
Hi High (pH 8-9.5) -0.64 -1.66 -9.27 2 5 0 67 275.418 4 ↓
Mid Mid (pH 6-8) -0.64 0.91 -125.33 4 5 2 69 277.434 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3S,4R)-4-amino-1,1-dioxo-thiolan-3-yl]-N,N-diethyl-pyrrolidin-3-amine (3S)-1-[(3S,4R)-4-amino-1,1-diox…

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) -0.64 0.39 -43.14 3 5 1 68 276.426 4 ↓
Hi High (pH 8-9.5) -0.64 -1.73 -9.3 2 5 0 67 275.418 4 ↓
Mid Mid (pH 6-8) -0.64 0.94 -122.02 4 5 2 69 277.434 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S,4R)-1,1-dioxo-4-pyrrolidin-1-yl-thiolan-3-yl]-3-isopropoxy-propanamide N-[(3S,4R)-1,1-dioxo-4-pyrrolidi…

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) 0.08 1.93 -14.18 1 6 0 76 318.439 6 ↓
Mid Mid (pH 6-8) 0.08 3.71 -57.55 2 6 1 77 319.447 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R,4R)-1,1-dioxo-4-pyrrolidin-1-yl-thiolan-3-yl]-3-isopropoxy-propanamide N-[(3R,4R)-1,1-dioxo-4-pyrrolidi…

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) 0.08 0.13 -13.26 1 6 0 76 318.439 6 ↓
Mid Mid (pH 6-8) 0.08 2.45 -55.06 2 6 1 77 319.447 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S,4S)-1,1-dioxo-4-pyrrolidin-1-yl-thiolan-3-yl]-3-isopropoxy-propanamide N-[(3S,4S)-1,1-dioxo-4-pyrrolidi…

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) 0.08 0.01 -17.31 1 6 0 76 318.439 6 ↓
Mid Mid (pH 6-8) 0.08 2.43 -53.89 2 6 1 77 319.447 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R,4S)-1,1-dioxo-4-pyrrolidin-1-yl-thiolan-3-yl]-3-isopropoxy-propanamide N-[(3R,4S)-1,1-dioxo-4-pyrrolidi…

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) 0.08 1.52 -13.56 1 6 0 76 318.439 6 ↓
Mid Mid (pH 6-8) 0.08 3.49 -56.83 2 6 1 77 319.447 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(3S,4R)-1,1-dioxo-4-pyrrolidin-1-yl-thiolan-3-yl]-2-ethylsulfanyl-3-methyl-butanamide (2S)-N-[(3S,4R)-1,1-dioxo-4-pyrr…

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) 1.10 4.91 -14.88 1 5 0 66 348.534 6 ↓
Mid Mid (pH 6-8) 1.10 6.63 -61.61 2 5 1 68 349.542 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(3S,4R)-1,1-dioxo-4-pyrrolidin-1-yl-thiolan-3-yl]-2-ethylsulfanyl-3-methyl-butanamide (2R)-N-[(3S,4R)-1,1-dioxo-4-pyrr…

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) 1.10 4.22 -14.64 1 5 0 66 348.534 6 ↓
Mid Mid (pH 6-8) 1.10 6.01 -51.27 2 5 1 68 349.542 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(3R,4R)-1,1-dioxo-4-pyrrolidin-1-yl-thiolan-3-yl]-2-ethylsulfanyl-3-methyl-butanamide (2S)-N-[(3R,4R)-1,1-dioxo-4-pyrr…

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) 1.10 2.99 -13.64 1 5 0 66 348.534 6 ↓
Mid Mid (pH 6-8) 1.10 5.36 -56.99 2 5 1 68 349.542 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(3R,4R)-1,1-dioxo-4-pyrrolidin-1-yl-thiolan-3-yl]-2-ethylsulfanyl-3-methyl-butanamide (2R)-N-[(3R,4R)-1,1-dioxo-4-pyrr…

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) 1.10 3.05 -13.49 1 5 0 66 348.534 6 ↓
Mid Mid (pH 6-8) 1.10 5.26 -55.17 2 5 1 68 349.542 6 ↓

Analogs

44694633
44694633
44694635
44694635
45649950
45649950
45649952
45649952

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-propyl-pyrrolidin-3-amine (3R)-1-[(3R)-1,1-dioxothiolan-3-…

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) 0.65 0.74 -51.94 2 4 1 54 247.384 4 ↓

Analogs

44694633
44694633
44694635
44694635
45649950
45649950
45649952
45649952

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-propyl-pyrrolidin-3-amine (3S)-1-[(3R)-1,1-dioxothiolan-3-…

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) 0.65 0.76 -50.24 2 4 1 54 247.384 4 ↓

Analogs

44694633
44694633
44694635
44694635
45649950
45649950
45649952
45649952

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-pyrrolidin-3-amine (3R)-1-[(3R)-1,1-dioxothiolan-3-…

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) 0.14 0.05 -48.76 2 4 1 54 233.357 3 ↓

Analogs

44694633
44694633
44694635
44694635
45649950
45649950
45649952
45649952

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-pyrrolidin-3-amine (3S)-1-[(3R)-1,1-dioxothiolan-3-…

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) 0.14 0 -50.78 2 4 1 54 233.357 3 ↓

Parameters Provided:

ring.id = 311216
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 = 311216 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=311216&filter.purchasability=annotated

Embed Link to Results