UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

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

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) -0.79 1.38 -70.85 2 6 0 99 277.342 2 ↓
Hi High (pH 8-9.5) -0.79 -0.69 -57 1 6 -1 98 276.334 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) -0.79 0.6 -68.96 2 6 0 99 277.342 2 ↓
Hi High (pH 8-9.5) -0.79 -1.38 -56.02 1 6 -1 98 276.334 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) -0.79 0.76 -71.83 2 6 0 99 277.342 2 ↓
Hi High (pH 8-9.5) -0.79 -1.59 -55.8 1 6 -1 98 276.334 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) -0.79 1.19 -71.11 2 6 0 99 277.342 2 ↓
Hi High (pH 8-9.5) -0.79 -0.81 -57.38 1 6 -1 98 276.334 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-piperidine-4-carboxylic 1-[(3R)-1,1-dioxothiolan-3-yl]-4…

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 3.97 -73.91 1 5 0 79 261.343 2 ↓
Hi High (pH 8-9.5) 0.12 1.58 -55.19 0 5 -1 78 260.335 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-piperidine-4-carboxylic 1-[(3S)-1,1-dioxothiolan-3-yl]-4…

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 4 -74.73 1 5 0 79 261.343 2 ↓
Hi High (pH 8-9.5) 0.12 1.6 -55.63 0 5 -1 78 260.335 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-1-[(3S,4R)-4-hydroxy-1,1-dioxo-thiolan-3-yl]piperidine-4-carboxylic 4-ethyl-1-[(3S,4R)-4-hydroxy-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) -0.46 1.85 -52.44 2 6 0 99 291.369 3 ↓
Hi High (pH 8-9.5) -0.46 -0.26 -51.4 1 6 -1 98 290.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-1-[(3R,4R)-4-hydroxy-1,1-dioxo-thiolan-3-yl]piperidine-4-carboxylic 4-ethyl-1-[(3R,4R)-4-hydroxy-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) -0.46 1.09 -68.59 2 6 0 99 291.369 3 ↓
Hi High (pH 8-9.5) -0.46 -1.11 -56.91 1 6 -1 98 290.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-1-[(3S,4S)-4-hydroxy-1,1-dioxo-thiolan-3-yl]piperidine-4-carboxylic 4-ethyl-1-[(3S,4S)-4-hydroxy-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) -0.46 1.29 -61.38 2 6 0 99 291.369 3 ↓
Hi High (pH 8-9.5) -0.46 -1.1 -51.7 1 6 -1 98 290.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-1-[(3R,4S)-4-hydroxy-1,1-dioxo-thiolan-3-yl]piperidine-4-carboxylic 4-ethyl-1-[(3R,4S)-4-hydroxy-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) -0.46 1.73 -53.32 2 6 0 99 291.369 3 ↓
Hi High (pH 8-9.5) -0.46 -0.29 -52.72 1 6 -1 98 290.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-1,1-dioxothiolan-3-yl]-4-ethyl-piperidine-4-carboxylic 1-[(3R)-1,1-dioxothiolan-3-yl]-4…

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) 0.46 4.51 -58.26 1 5 0 79 275.37 3 ↓
Hi High (pH 8-9.5) 0.46 2.08 -47.37 0 5 -1 78 274.362 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-1,1-dioxothiolan-3-yl]-4-ethyl-piperidine-4-carboxylic 1-[(3S)-1,1-dioxothiolan-3-yl]-4…

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) 0.46 4.47 -54.74 1 5 0 79 275.37 3 ↓
Hi High (pH 8-9.5) 0.46 2.04 -45.93 0 5 -1 78 274.362 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 0.10 2.61 -70.3 2 6 0 99 305.396 4 ↓
Hi High (pH 8-9.5) 0.10 0.52 -56.38 1 6 -1 98 304.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 0.10 1.84 -49.01 2 6 0 99 305.396 4 ↓
Hi High (pH 8-9.5) 0.10 -0.23 -52.82 1 6 -1 98 304.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 0.10 2.05 -61.33 2 6 0 99 305.396 4 ↓
Hi High (pH 8-9.5) 0.10 -0.33 -52.07 1 6 -1 98 304.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 0.10 2.39 -70.45 2 6 0 99 305.396 4 ↓
Hi High (pH 8-9.5) 0.10 0.39 -56.63 1 6 -1 98 304.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-1,1-dioxothiolan-3-yl]-4-propyl-piperidine-4-carboxylic 1-[(3R)-1,1-dioxothiolan-3-yl]-4…

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) 1.02 5.19 -73.28 1 5 0 79 289.397 4 ↓
Hi High (pH 8-9.5) 1.02 3.01 -54.12 0 5 -1 78 288.389 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-1,1-dioxothiolan-3-yl]-4-propyl-piperidine-4-carboxylic 1-[(3S)-1,1-dioxothiolan-3-yl]-4…

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) 1.02 5.22 -74.15 1 5 0 79 289.397 4 ↓
Hi High (pH 8-9.5) 1.02 2.81 -55.35 0 5 -1 78 288.389 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3S,4R)-4-hydroxy-1,1-dioxo-thiolan-3-yl]-3-methyl-piperidine-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) -0.79 1.57 -61.61 2 6 0 99 277.342 2 ↓
Hi High (pH 8-9.5) -0.79 -0.15 -56.62 1 6 -1 98 276.334 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3S,4R)-4-hydroxy-1,1-dioxo-thiolan-3-yl]-3-methyl-piperidine-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) -0.79 1.54 -61.84 2 6 0 99 277.342 2 ↓
Hi High (pH 8-9.5) -0.79 -0.21 -56.2 1 6 -1 98 276.334 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-piperidine-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) 0.12 4.16 -67.63 1 5 0 79 261.343 2 ↓
Hi High (pH 8-9.5) 0.12 2.09 -51.8 0 5 -1 78 260.335 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-piperidine-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) 0.12 4.14 -62.41 1 5 0 79 261.343 2 ↓
Hi High (pH 8-9.5) 0.12 2.32 -51.7 0 5 -1 78 260.335 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-[(3S,4R)-4-hydroxy-1,1-dioxo-thiolan-3-yl]piperidine-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) -0.46 2.05 -60.56 2 6 0 99 291.369 3 ↓
Hi High (pH 8-9.5) -0.46 0.34 -55.86 1 6 -1 98 290.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-[(3S,4R)-4-hydroxy-1,1-dioxo-thiolan-3-yl]piperidine-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) -0.46 2.82 -47.86 2 6 0 99 291.369 3 ↓
Hi High (pH 8-9.5) -0.46 0.66 -54.09 1 6 -1 98 290.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-ethyl-piperidine-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) 0.46 4.64 -66.74 1 5 0 79 275.37 3 ↓
Hi High (pH 8-9.5) 0.46 2.58 -50.81 0 5 -1 78 274.362 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-ethyl-piperidine-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) 0.46 4.75 -51.15 1 5 0 79 275.37 3 ↓
Hi High (pH 8-9.5) 0.46 2.89 -53.92 0 5 -1 78 274.362 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3S,4R)-4-hydroxy-1,1-dioxo-thiolan-3-yl]-3-propyl-piperidine-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) 0.10 2.86 -49.11 2 6 0 99 305.396 4 ↓
Hi High (pH 8-9.5) 0.10 1.4 -50.94 1 6 -1 98 304.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3S,4R)-4-hydroxy-1,1-dioxo-thiolan-3-yl]-3-propyl-piperidine-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) 0.10 3.59 -47.69 2 6 0 99 305.396 4 ↓
Hi High (pH 8-9.5) 0.10 1.41 -54.42 1 6 -1 98 304.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-propyl-piperidine-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) 1.02 5.41 -66.99 1 5 0 79 289.397 4 ↓
Hi High (pH 8-9.5) 1.02 3.34 -51.34 0 5 -1 78 288.389 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-propyl-piperidine-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) 1.02 5.36 -61.4 1 5 0 79 289.397 4 ↓
Hi High (pH 8-9.5) 1.02 3.56 -51.18 0 5 -1 78 288.389 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-4-(4-ethyl-4-methyl-1-piperidyl)-1,1-dioxo-thiolan-3-amine (3R,4S)-4-(4-ethyl-4-methyl-1-pi…

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) 0.35 0.76 -9.05 2 4 0 63 260.403 2 ↓
Mid Mid (pH 6-8) 0.35 1.14 -58.29 3 4 1 65 261.411 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-4-(4-ethyl-4-methyl-1-piperidyl)-1,1-dioxo-thiolan-3-amine (3R,4R)-4-(4-ethyl-4-methyl-1-pi…

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) 0.35 -0.55 -8.34 2 4 0 63 260.403 2 ↓
Mid Mid (pH 6-8) 0.35 -0.53 -59.45 3 4 1 65 261.411 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-4-(4-ethyl-4-methyl-1-piperidyl)-1,1-dioxo-thiolan-3-amine (3S,4S)-4-(4-ethyl-4-methyl-1-pi…

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) 0.35 -0.79 -9.37 2 4 0 63 260.403 2 ↓
Mid Mid (pH 6-8) 0.35 -0.58 -61.6 3 4 1 65 261.411 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-4-(4-ethyl-4-methyl-1-piperidyl)-1,1-dioxo-thiolan-3-amine (3S,4R)-4-(4-ethyl-4-methyl-1-pi…

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) 0.35 0.18 -9.76 2 4 0 63 260.403 2 ↓
Mid Mid (pH 6-8) 0.35 0.51 -59.29 3 4 1 65 261.411 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-4-(4,4-diethyl-1-piperidyl)-1,1-dioxo-thiolan-3-amine (3R,4S)-4-(4,4-diethyl-1-piperid…

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) 0.68 1.24 -9.04 2 4 0 63 274.43 3 ↓
Mid Mid (pH 6-8) 0.68 1.63 -58.58 3 4 1 65 275.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-4-(4,4-diethyl-1-piperidyl)-1,1-dioxo-thiolan-3-amine (3R,4R)-4-(4,4-diethyl-1-piperid…

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) 0.68 -0.29 -9.94 2 4 0 63 274.43 3 ↓
Mid Mid (pH 6-8) 0.68 -0.03 -59.44 3 4 1 65 275.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-4-(4,4-diethyl-1-piperidyl)-1,1-dioxo-thiolan-3-amine (3S,4S)-4-(4,4-diethyl-1-piperid…

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) 0.68 -0.16 -8.92 2 4 0 63 274.43 3 ↓
Mid Mid (pH 6-8) 0.68 -0.11 -61.54 3 4 1 65 275.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-4-(4,4-diethyl-1-piperidyl)-1,1-dioxo-thiolan-3-amine (3S,4R)-4-(4,4-diethyl-1-piperid…

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) 0.68 0.66 -9.68 2 4 0 63 274.43 3 ↓
Mid Mid (pH 6-8) 0.68 1 -59.52 3 4 1 65 275.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-4-(4,4-diethyl-1-piperidyl)-1,1-dioxo-thiolan-3-ol (3R,4S)-4-(4,4-diethyl-1-piperid…

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) 1.18 2.46 -48.25 2 4 1 59 276.422 3 ↓
Hi High (pH 8-9.5) 1.18 0.34 -10.75 1 4 0 58 275.414 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-4-(4,4-diethyl-1-piperidyl)-1,1-dioxo-thiolan-3-ol (3R,4R)-4-(4,4-diethyl-1-piperid…

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) 1.18 1.67 -45.98 2 4 1 59 276.422 3 ↓
Hi High (pH 8-9.5) 1.18 -0.54 -10.73 1 4 0 58 275.414 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-4-(4,4-diethyl-1-piperidyl)-1,1-dioxo-thiolan-3-ol (3S,4S)-4-(4,4-diethyl-1-piperid…

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) 1.18 1.81 -53.14 2 4 1 59 276.422 3 ↓
Hi High (pH 8-9.5) 1.18 -0.55 -11.91 1 4 0 58 275.414 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-4-(4,4-diethyl-1-piperidyl)-1,1-dioxo-thiolan-3-ol (3S,4R)-4-(4,4-diethyl-1-piperid…

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) 1.18 2.25 -48.74 2 4 1 59 276.422 3 ↓
Hi High (pH 8-9.5) 1.18 0.22 -11.14 1 4 0 58 275.414 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(4-methyl-1-piperidyl)-1,1-dioxo-thiolan-3-yl]methanamine [(3S)-3-(4-methyl-1-piperidyl)-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) -0.11 -0.23 -60.85 3 4 1 65 247.384 2 ↓
Mid Mid (pH 6-8) -0.11 1.59 -144.69 4 4 2 66 248.392 2 ↓
Mid Mid (pH 6-8) -0.11 -0.56 -9.73 2 4 0 63 246.376 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(4-methyl-1-piperidyl)-1,1-dioxo-thiolan-3-yl]methanamine [(3R)-3-(4-methyl-1-piperidyl)-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) -0.11 -0.12 -60.97 3 4 1 65 247.384 2 ↓
Mid Mid (pH 6-8) -0.11 1.61 -145.2 4 4 2 66 248.392 2 ↓
Mid Mid (pH 6-8) -0.11 1.23 -45.04 3 4 1 65 247.384 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) -0.02 -0.28 -11.85 2 4 0 63 246.376 2 ↓
Mid Mid (pH 6-8) -0.02 -0.43 -60.14 3 4 1 65 247.384 2 ↓
Mid Mid (pH 6-8) -0.02 1.68 -44.37 3 4 1 65 247.384 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) -0.02 -0.87 -9.17 2 4 0 63 246.376 2 ↓
Mid Mid (pH 6-8) -0.02 -0.43 -60.41 3 4 1 65 247.384 2 ↓
Mid Mid (pH 6-8) -0.02 1.06 -40.38 3 4 1 65 247.384 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) -0.11 -0.89 -9.99 2 4 0 63 246.376 2 ↓
Mid Mid (pH 6-8) -0.11 1.24 -44.72 3 4 1 65 247.384 2 ↓
Mid Mid (pH 6-8) -0.11 -0.1 -61.12 3 4 1 65 247.384 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) -0.11 -1 -10.09 2 4 0 63 246.376 2 ↓
Mid Mid (pH 6-8) -0.11 1.22 -44.39 3 4 1 65 247.384 2 ↓
Mid Mid (pH 6-8) -0.11 -0.24 -60.83 3 4 1 65 247.384 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(3S,5R)-3,5-dimethyl-1-piperidyl]-1,1-dioxo-thiolan-3-yl]methanamine [(3S)-3-[(3S,5R)-3,5-dimethyl-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 0.35 -61.33 3 4 1 65 261.411 2 ↓
Mid Mid (pH 6-8) 0.36 1.69 -42.49 3 4 1 65 261.411 2 ↓
Mid Mid (pH 6-8) 0.36 0.03 -9.66 2 4 0 63 260.403 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(3S,5S)-3,5-dimethyl-1-piperidyl]-1,1-dioxo-thiolan-3-yl]methanamine [(3S)-3-[(3S,5S)-3,5-dimethyl-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 0.84 -62.51 3 4 1 65 261.411 2 ↓
Mid Mid (pH 6-8) 0.36 1.75 -41.81 3 4 1 65 261.411 2 ↓
Mid Mid (pH 6-8) 0.36 0.48 -9.6 2 4 0 63 260.403 2 ↓

Parameters Provided:

ring.id = 35511
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 = 35511 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=35511&filter.purchasability=annotated

Embed Link to Results