UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(3,5-Dimethyl-isoxazol-4-ylmethyl)-piperidin-4-yl]-carbamic acid tert-butyl ester [1-(3,5-Dimethyl-isoxazol-4-ylme…

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) 3.61 6.22 -49.44 2 6 1 69 310.418 5 ↓

Analogs

39693568
39693568
39693569
39693569

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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) 1.30 5.06 -50.85 3 8 1 98 381.497 8 ↓
Hi High (pH 8-9.5) 1.30 2.84 -13.77 2 8 0 97 380.489 8 ↓

Analogs

39693568
39693568
39693569
39693569

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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) 1.30 5.11 -50.8 3 8 1 98 381.497 8 ↓
Hi High (pH 8-9.5) 1.30 2.89 -13.93 2 8 0 97 380.489 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(isoxazol-4-ylmethyl)-4-methyl-piperidine-4-carboxylic 1-(isoxazol-4-ylmethyl)-4-methyl…

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) 0.42 6.17 -68.69 1 5 0 71 224.26 3 ↓

Analogs

42717092
42717092

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-methyl-piperidine-4-carboxylic 1-[(3,5-dimethylisoxazol-4-yl)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) 0.86 7.15 -67.17 1 5 0 71 252.314 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-1-(isoxazol-4-ylmethyl)piperidine-4-carboxylic 4-ethyl-1-(isoxazol-4-ylmethyl)p…

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 6.52 -67.66 1 5 0 71 238.287 4 ↓

Analogs

42717092
42717092

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-ethyl-piperidine-4-carboxylic 1-[(3,5-dimethylisoxazol-4-yl)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) 1.19 7.65 -66.57 1 5 0 71 266.341 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(isoxazol-4-ylmethyl)-4-propyl-piperidine-4-carboxylic 1-(isoxazol-4-ylmethyl)-4-propyl…

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 7.27 -68.08 1 5 0 71 252.314 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-propyl-piperidine-4-carboxylic 1-[(3,5-dimethylisoxazol-4-yl)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) 1.75 8.41 -66.82 1 5 0 71 280.368 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(isoxazol-4-ylmethyl)-3-methyl-piperidine-3-carboxylic (3S)-1-(isoxazol-4-ylmethyl)-3-m…

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) 0.42 6.36 -55.01 1 5 0 71 224.26 3 ↓
Hi High (pH 8-9.5) 0.42 4.49 -47.33 0 5 -1 69 223.252 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(isoxazol-4-ylmethyl)-3-methyl-piperidine-3-carboxylic (3R)-1-(isoxazol-4-ylmethyl)-3-m…

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) 0.42 6.22 -54.01 1 5 0 71 224.26 3 ↓
Hi High (pH 8-9.5) 0.42 4.37 -46.67 0 5 -1 69 223.252 3 ↓

Analogs

34925070
34925070
34925071
34925071

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3,5-dimethylisoxazol-4-yl)methyl]-3-methyl-piperidine-3-carboxylic (3R)-1-[(3,5-dimethylisoxazol-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) 0.86 7.4 -52.71 1 5 0 71 252.314 3 ↓
Hi High (pH 8-9.5) 0.86 5.55 -46.76 0 5 -1 69 251.306 3 ↓

Analogs

34925070
34925070
34925071
34925071

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3,5-dimethylisoxazol-4-yl)methyl]-3-methyl-piperidine-3-carboxylic (3S)-1-[(3,5-dimethylisoxazol-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) 0.86 7.32 -51.7 1 5 0 71 252.314 3 ↓
Hi High (pH 8-9.5) 0.86 5.48 -46.31 0 5 -1 69 251.306 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-(isoxazol-4-ylmethyl)piperidine-3-carboxylic (3S)-3-ethyl-1-(isoxazol-4-ylmet…

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 6.78 -43.34 1 5 0 71 238.287 4 ↓
Hi High (pH 8-9.5) 0.75 5.21 -45.77 0 5 -1 69 237.279 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-(isoxazol-4-ylmethyl)piperidine-3-carboxylic (3R)-3-ethyl-1-(isoxazol-4-ylmet…

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 6.95 -46.48 1 5 0 71 238.287 4 ↓
Hi High (pH 8-9.5) 0.75 5.3 -49.31 0 5 -1 69 237.279 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3,5-dimethylisoxazol-4-yl)methyl]-3-ethyl-piperidine-3-carboxylic (3S)-1-[(3,5-dimethylisoxazol-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) 1.19 7.91 -42.82 1 5 0 71 266.341 4 ↓
Hi High (pH 8-9.5) 1.19 6.34 -46.77 0 5 -1 69 265.333 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3,5-dimethylisoxazol-4-yl)methyl]-3-ethyl-piperidine-3-carboxylic (3R)-1-[(3,5-dimethylisoxazol-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) 1.19 7.8 -50.26 1 5 0 71 266.341 4 ↓
Hi High (pH 8-9.5) 1.19 5.96 -45.18 0 5 -1 69 265.333 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(isoxazol-4-ylmethyl)-3-propyl-piperidine-3-carboxylic (3S)-1-(isoxazol-4-ylmethyl)-3-p…

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 7.54 -43.2 1 5 0 71 252.314 5 ↓
Hi High (pH 8-9.5) 1.31 5.96 -46.16 0 5 -1 69 251.306 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(isoxazol-4-ylmethyl)-3-propyl-piperidine-3-carboxylic (3R)-1-(isoxazol-4-ylmethyl)-3-p…

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 7.72 -46.42 1 5 0 71 252.314 5 ↓
Hi High (pH 8-9.5) 1.31 6.06 -49.7 0 5 -1 69 251.306 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3,5-dimethylisoxazol-4-yl)methyl]-3-propyl-piperidine-3-carboxylic (3S)-1-[(3,5-dimethylisoxazol-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) 1.75 8.59 -51.25 1 5 0 71 280.368 5 ↓
Hi High (pH 8-9.5) 1.75 6.74 -46.33 0 5 -1 69 279.36 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3,5-dimethylisoxazol-4-yl)methyl]-3-propyl-piperidine-3-carboxylic (3R)-1-[(3,5-dimethylisoxazol-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) 1.75 8.72 -45.03 1 5 0 71 280.368 5 ↓
Hi High (pH 8-9.5) 1.75 7.06 -50.01 0 5 -1 69 279.36 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-piperidyl]-N-ethyl-methanesulfonamide N-[1-[(3,5-dimethylisoxazol-4-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) 0.77 4.74 -58.2 1 6 1 68 316.447 5 ↓
Mid Mid (pH 6-8) 0.77 2.5 -15.08 0 6 0 67 315.439 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-methyl-piperidin-3-amine (3S,4S)-1-[(3,5-dimethylisoxazol…

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) 0.34 2.67 -46.24 3 4 1 57 224.328 2 ↓
Mid Mid (pH 6-8) 0.34 4.38 -44.4 3 4 1 56 224.328 2 ↓
Mid Mid (pH 6-8) 0.34 2.29 -5.87 2 4 0 55 223.32 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-methyl-piperidin-3-amine (3S,4R)-1-[(3,5-dimethylisoxazol…

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) 0.34 1.99 -51.26 3 4 1 57 224.328 2 ↓
Mid Mid (pH 6-8) 0.34 3.91 -44.05 3 4 1 56 224.328 2 ↓
Mid Mid (pH 6-8) 0.34 1.69 -6.47 2 4 0 55 223.32 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-1-(isoxazol-4-ylmethyl)-4-methyl-piperidin-3-amine (3R,4R)-1-(isoxazol-4-ylmethyl)-…

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 1.61 -44.06 3 4 1 57 196.274 2 ↓
Mid Mid (pH 6-8) -0.10 0.94 -5.59 2 4 0 55 195.266 2 ↓
Mid Mid (pH 6-8) -0.10 3.25 -40.35 3 4 1 56 196.274 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-1-(isoxazol-4-ylmethyl)-4-methyl-piperidin-3-amine (3R,4S)-1-(isoxazol-4-ylmethyl)-…

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 0.88 -48.95 3 4 1 57 196.274 2 ↓
Mid Mid (pH 6-8) -0.10 0.57 -5.48 2 4 0 55 195.266 2 ↓
Mid Mid (pH 6-8) -0.10 2.8 -41.79 3 4 1 56 196.274 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-(isoxazol-4-ylmethyl)-2-piperidyl]ethanamine 2-[(2R)-1-(isoxazol-4-ylmethyl)-…

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 1.64 -51.39 3 4 1 57 210.301 4 ↓
Mid Mid (pH 6-8) 0.12 3.79 -116.48 4 4 2 58 211.309 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-(isoxazol-4-ylmethyl)-2-piperidyl]ethanamine 2-[(2S)-1-(isoxazol-4-ylmethyl)-…

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 2.04 -53.1 3 4 1 57 210.301 4 ↓
Mid Mid (pH 6-8) 0.12 3.68 -117.55 4 4 2 58 211.309 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,6R)-1-(isoxazol-4-ylmethyl)-6-methyl-2-piperidyl]methanamine [(2R,6R)-1-(isoxazol-4-ylmethyl)…

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) 0.18 1.53 -79.27 3 4 0 57 210.301 3 ↓
Mid Mid (pH 6-8) 0.18 3.33 -34.35 3 4 1 56 210.301 3 ↓
Mid Mid (pH 6-8) 0.18 2.98 -141.54 4 4 0 58 211.309 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,6S)-1-(isoxazol-4-ylmethyl)-6-methyl-2-piperidyl]methanamine [(2R,6S)-1-(isoxazol-4-ylmethyl)…

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) 0.18 1.87 -51.98 3 4 1 57 210.301 3 ↓
Mid Mid (pH 6-8) 0.18 3.25 -36.87 3 4 1 56 210.301 3 ↓
Mid Mid (pH 6-8) 0.18 3.62 -130.51 4 4 2 58 211.309 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6R)-1-(isoxazol-4-ylmethyl)-6-methyl-2-piperidyl]methanamine [(2S,6R)-1-(isoxazol-4-ylmethyl)…

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) 0.18 1.86 -50.36 3 4 1 57 210.301 3 ↓
Mid Mid (pH 6-8) 0.18 3.26 -34.69 3 4 1 56 210.301 3 ↓
Mid Mid (pH 6-8) 0.18 3.71 -128.59 4 4 2 58 211.309 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6S)-1-(isoxazol-4-ylmethyl)-6-methyl-2-piperidyl]methanamine [(2S,6S)-1-(isoxazol-4-ylmethyl)…

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) 0.18 1.42 -52.44 3 4 1 57 210.301 3 ↓
Mid Mid (pH 6-8) 0.18 2.99 -125.27 4 4 2 58 211.309 3 ↓
Mid Mid (pH 6-8) 0.18 2.85 -33.96 3 4 1 56 210.301 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-1-(isoxazol-4-ylmethyl)-3-piperidyl]ethanamine 2-[(3R)-1-(isoxazol-4-ylmethyl)-…

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 3.83 -106.08 4 4 2 58 211.309 4 ↓
Hi High (pH 8-9.5) 0.00 1.59 -48.54 3 4 1 57 210.301 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1-(isoxazol-4-ylmethyl)-3-piperidyl]ethanamine 2-[(3S)-1-(isoxazol-4-ylmethyl)-…

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 3.94 -105.75 4 4 2 58 211.309 4 ↓
Hi High (pH 8-9.5) 0.00 1.7 -48.23 3 4 1 57 210.301 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3R)-1-(isoxazol-4-ylmethyl)-3-methyl-2-piperidyl]methanamine [(2S,3R)-1-(isoxazol-4-ylmethyl)…

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) 0.09 1.89 -53.47 3 4 1 57 210.301 3 ↓
Mid Mid (pH 6-8) 0.09 3.64 -127.12 4 4 2 58 211.309 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S)-1-(isoxazol-4-ylmethyl)-3-methyl-2-piperidyl]methanamine [(2S,3S)-1-(isoxazol-4-ylmethyl)…

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) 0.09 2.13 -50.37 3 4 1 57 210.301 3 ↓
Mid Mid (pH 6-8) 0.09 3.99 -130.48 4 4 2 58 211.309 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,6R)-1-(isoxazol-4-ylmethyl)-6-methyl-3-piperidyl]methanamine [(3R,6R)-1-(isoxazol-4-ylmethyl)…

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) 0.06 1.27 -46.62 3 4 1 57 210.301 3 ↓
Mid Mid (pH 6-8) 0.06 3.39 -107.54 4 4 2 58 211.309 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,6S)-1-(isoxazol-4-ylmethyl)-6-methyl-3-piperidyl]methanamine [(3R,6S)-1-(isoxazol-4-ylmethyl)…

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) 0.06 1.6 -46.67 3 4 1 57 210.301 3 ↓
Mid Mid (pH 6-8) 0.06 3.69 -107.75 4 4 2 58 211.309 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,6R)-1-(isoxazol-4-ylmethyl)-6-methyl-3-piperidyl]methanamine [(3S,6R)-1-(isoxazol-4-ylmethyl)…

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) 0.06 1.7 -47.59 3 4 1 57 210.301 3 ↓
Mid Mid (pH 6-8) 0.06 3.81 -108.93 4 4 2 58 211.309 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,6S)-1-(isoxazol-4-ylmethyl)-6-methyl-3-piperidyl]methanamine [(3S,6S)-1-(isoxazol-4-ylmethyl)…

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) 0.06 1.38 -47.55 3 4 1 57 210.301 3 ↓
Mid Mid (pH 6-8) 0.06 3.49 -108.47 4 4 2 58 211.309 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-(isoxazol-4-ylmethyl)-4-piperidyl]ethanamine 2-[1-(isoxazol-4-ylmethyl)-4-pip…

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) 0.18 3.86 -102.64 4 4 2 58 211.309 4 ↓
Hi High (pH 8-9.5) 0.18 1.62 -47.51 3 4 1 57 210.301 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-(isoxazol-4-ylmethyl)-4-piperidyl]-N-methyl-ethanamine 2-[1-(isoxazol-4-ylmethyl)-4-pip…

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) 1.17 5.85 -98.68 3 4 2 47 225.336 5 ↓
Hi High (pH 8-9.5) 1.17 3.6 -42.78 2 4 1 46 224.328 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-(isoxazol-4-ylmethyl)-2-piperidyl]-N-methyl-ethanamine 2-[(2S)-1-(isoxazol-4-ylmethyl)-…

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 4.07 -46.41 2 4 1 46 224.328 5 ↓
Mid Mid (pH 6-8) 1.10 5.66 -112.57 3 4 2 47 225.336 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-(isoxazol-4-ylmethyl)-2-piperidyl]-N-methyl-ethanamine 2-[(2R)-1-(isoxazol-4-ylmethyl)-…

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 3.43 -47.58 2 4 1 46 224.328 5 ↓
Mid Mid (pH 6-8) 1.10 5.56 -113.6 3 4 2 47 225.336 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-piperidyl]-N-methyl-ethanamine 2-[1-[(3,5-dimethylisoxazol-4-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) 1.61 6.84 -101.09 3 4 2 47 253.39 5 ↓
Hi High (pH 8-9.5) 1.61 4.62 -44.34 2 4 1 46 252.382 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-[(3,5-dimethylisoxazol-4-yl)methyl]-2-piperidyl]-N-methyl-ethanamine 2-[(2R)-1-[(3,5-dimethylisoxazol…

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) 1.55 4.58 -49.32 2 4 1 46 252.382 5 ↓
Mid Mid (pH 6-8) 1.55 6.72 -115.88 3 4 2 47 253.39 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-[(3,5-dimethylisoxazol-4-yl)methyl]-2-piperidyl]-N-methyl-ethanamine 2-[(2S)-1-[(3,5-dimethylisoxazol…

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) 1.55 4.58 -50.32 2 4 1 46 252.382 5 ↓
Mid Mid (pH 6-8) 1.55 6.66 -116.92 3 4 2 47 253.39 5 ↓

Analogs

41579918
41579918

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-piperidinol 1-[(3,5-dimethyl-4-isoxazolyl)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) 0.36 2.97 -42.62 2 4 1 51 211.285 2 ↓

Analogs

41579917
41579917

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-piperidinol 1-[(3,5-dimethyl-4-isoxazolyl)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) 0.36 3.04 -42.66 2 4 1 51 211.285 2 ↓

Analogs

41579922
41579922

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-[(3,5-dimethylisoxazol-4-yl)methyl]-2-piperidyl]ethanol 2-[(2R)-1-[(3,5-dimethylisoxazol…

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) 1.13 4.13 -41.91 2 4 1 51 239.339 4 ↓
Hi High (pH 8-9.5) 1.13 2 -7.97 1 4 0 49 238.331 4 ↓

Parameters Provided:

ring.id = 34113
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 = 34113 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=34113&filter.purchasability=annotated

Embed Link to Results