UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

19726922
19726922

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7R)-6,9-dioxaspiro[4.4]nonan-7-yl]acetonitrile 2-[(7R)-6,9-dioxaspiro[4.4]nonan…

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) 1.05 4.27 -9.54 0 3 0 42 167.208 1 ↓

Analogs

19726921
19726921

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-6,9-dioxaspiro[4.4]nonan-7-yl]acetonitrile 2-[(7S)-6,9-dioxaspiro[4.4]nonan…

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) 1.05 4.29 -10.23 0 3 0 42 167.208 1 ↓

Analogs

19726932
19726932

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7R)-6,9-dioxaspiro[4.4]nonan-7-yl]ethanamine 2-[(7R)-6,9-dioxaspiro[4.4]nonan…

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) 0.30 1.84 -45.65 3 3 1 46 172.248 2 ↓

Analogs

19726931
19726931

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-6,9-dioxaspiro[4.4]nonan-7-yl]ethanamine 2-[(7S)-6,9-dioxaspiro[4.4]nonan…

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) 0.30 1.93 -45.42 3 3 1 46 172.248 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N'-bis[[(7R)-6,9-dioxaspiro[4.4]nonan-7-yl]methyl]ethane-1,2-diamine N,N'-bis[[(7R)-6,9-dioxaspiro[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) 1.73 4.22 -44.2 3 6 1 66 341.472 7 ↓
Hi High (pH 8-9.5) 1.73 2.77 -5.95 2 6 0 61 340.464 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N'-bis[[(7S)-6,9-dioxaspiro[4.4]nonan-7-yl]methyl]ethane-1,2-diamine N,N'-bis[[(7S)-6,9-dioxaspiro[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) 1.73 4.39 -43.18 3 6 1 66 341.472 7 ↓
Mid Mid (pH 6-8) 1.73 2.97 -5.49 2 6 0 61 340.464 7 ↓

Analogs

185899
185899

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(7S)-6,9-dioxaspiro[4.4]nonan-7-yl]methyl]piperidin-4-amine 1-[[(7S)-6,9-dioxaspiro[4.4]nona…

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) 0.88 2.03 -43.85 3 4 1 49 241.355 2 ↓
Mid Mid (pH 6-8) 0.88 4.27 -108.29 4 4 2 51 242.363 2 ↓

Analogs

185899
185899

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(7R)-6,9-dioxaspiro[4.4]nonan-7-yl]methyl]piperidin-4-amine 1-[[(7R)-6,9-dioxaspiro[4.4]nona…

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) 0.88 1.98 -43.61 3 4 1 49 241.355 2 ↓
Mid Mid (pH 6-8) 0.88 4.26 -107.56 4 4 2 51 242.363 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N-methyl-ethane-1,2-diamine N-[[(3R)-1,4-dioxaspiro[4.4]nona…

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 0.85 -43.16 3 4 1 49 215.317 4 ↓
Lo Low (pH 4.5-6) 0.42 3.16 -114.86 4 4 2 51 216.325 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N-methyl-ethane-1,2-diamine N-[[(3S)-1,4-dioxaspiro[4.4]nona…

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 0.88 -43.3 3 4 1 49 215.317 4 ↓
Lo Low (pH 4.5-6) 0.42 3.23 -114.43 4 4 2 51 216.325 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(7R)-6,9-dioxaspiro[4.4]nonan-7-yl]methylsulfanyl]acetic 2-[[(7R)-6,9-dioxaspiro[4.4]nona…

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) 1.36 5.87 -46.28 0 4 -1 59 231.293 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(7S)-6,9-dioxaspiro[4.4]nonan-7-yl]methylsulfanyl]acetic 2-[[(7S)-6,9-dioxaspiro[4.4]nona…

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) 1.36 5.86 -46.54 0 4 -1 59 231.293 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methylsulfanyl]benzoic 2-[[(3S)-1,4-dioxaspiro[4.4]nona…

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) 3.17 8.48 -55.55 0 4 -1 59 293.364 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methylsulfanyl]benzoic 2-[[(3R)-1,4-dioxaspiro[4.4]nona…

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) 3.17 8.51 -55.52 0 4 -1 59 293.364 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(7R)-6,9-dioxaspiro[4.4]nonan-7-yl]methyl]-N'-(2-morpholinoethyl)oxamide N-[[(7R)-6,9-dioxaspiro[4.4]nona…

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) -0.32 -0.95 -9.38 2 8 0 89 341.408 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(7S)-6,9-dioxaspiro[4.4]nonan-7-yl]methyl]-N'-(2-morpholinoethyl)oxamide N-[[(7S)-6,9-dioxaspiro[4.4]nona…

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) -0.32 -1.03 -9.03 2 8 0 89 341.408 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-amine 2-[[(3S)-1,4-dioxaspiro[4.4]nona…

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) 3.65 5.64 -10.61 2 5 0 70 323.443 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-amine 2-[[(3R)-1,4-dioxaspiro[4.4]nona…

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) 3.65 5.69 -10.43 2 5 0 70 323.443 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methylsulfanyl]-4-isopropyl-1,2,4-triazol-3-amine 5-[[(3S)-1,4-dioxaspiro[4.4]nona…

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) 2.19 7.95 -11.26 2 6 0 75 298.412 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methylsulfanyl]-4-isopropyl-1,2,4-triazol-3-amine 5-[[(3R)-1,4-dioxaspiro[4.4]nona…

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) 2.19 8.03 -11.12 2 6 0 75 298.412 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[[(3R)-1,4-dioxaspiro[4.4]nona…

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) 2.69 7.38 -36.85 2 4 1 38 289.399 2 ↓
Hi High (pH 8-9.5) 2.69 6.1 -4.27 1 4 0 34 288.391 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[[(3S)-1,4-dioxaspiro[4.4]nona…

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) 2.69 7.37 -40.03 2 4 1 38 289.399 2 ↓
Hi High (pH 8-9.5) 2.69 6.11 -5.09 1 4 0 34 288.391 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-1-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-2,6-dimethyl-piperazine (2S,6R)-1-[[(3R)-1,4-dioxaspiro[…

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) 1.57 3.22 -37.49 2 4 1 38 255.382 2 ↓
Hi High (pH 8-9.5) 1.57 1.85 -3.61 1 4 0 34 254.374 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-1-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-2,6-dimethyl-piperazine (2S,6S)-1-[[(3R)-1,4-dioxaspiro[…

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) 1.57 3.35 -38.94 2 4 1 38 255.382 2 ↓
Hi High (pH 8-9.5) 1.57 2.18 -3.54 1 4 0 34 254.374 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-1-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-2,6-dimethyl-piperazine (2R,6R)-1-[[(3R)-1,4-dioxaspiro[…

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) 1.57 3.48 -38.07 2 4 1 38 255.382 2 ↓
Hi High (pH 8-9.5) 1.57 2.34 -3.03 1 4 0 34 254.374 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-acetamido-3-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methylsulfanyl]propanoic (2R)-2-acetamido-3-[[(3S)-1,4-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) -0.96 5.33 -52.93 1 6 -1 88 302.372 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-acetamido-3-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methylsulfanyl]propanoic (2S)-2-acetamido-3-[[(3S)-1,4-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) -0.96 5.28 -53.87 1 6 -1 88 302.372 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-acetamido-3-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methylsulfanyl]propanoic (2R)-2-acetamido-3-[[(3R)-1,4-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) -0.96 5.37 -53.96 1 6 -1 88 302.372 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-acetamido-3-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methylsulfanyl]propanoic (2S)-2-acetamido-3-[[(3R)-1,4-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) -0.96 5.37 -52.59 1 6 -1 88 302.372 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[[(7R)-6,9-dioxaspiro[4.4]nonan-7-yl]methylsulfanyl]-2-formamido-propanoic (2R)-3-[[(7R)-6,9-dioxaspiro[4.4…

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) -0.94 4.71 -52.08 1 6 -1 88 288.345 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[[(7S)-6,9-dioxaspiro[4.4]nonan-7-yl]methylsulfanyl]-2-formamido-propanoic (2R)-3-[[(7S)-6,9-dioxaspiro[4.4…

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) -0.94 4.7 -51.1 1 6 -1 88 288.345 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[[(7R)-6,9-dioxaspiro[4.4]nonan-7-yl]methylsulfanyl]-2-formamido-propanoic (2S)-3-[[(7R)-6,9-dioxaspiro[4.4…

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) -0.94 4.59 -51.62 1 6 -1 88 288.345 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[[(7S)-6,9-dioxaspiro[4.4]nonan-7-yl]methylsulfanyl]-2-formamido-propanoic (2S)-3-[[(7S)-6,9-dioxaspiro[4.4…

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) -0.94 4.56 -53.02 1 6 -1 88 288.345 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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) 0.84 3.79 -6.78 2 5 0 71 275.37 6 ↓
Lo Low (pH 4.5-6) 0.84 4.11 -41.77 3 5 1 72 276.378 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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) 0.84 3.76 -7.1 2 5 0 71 275.37 6 ↓
Lo Low (pH 4.5-6) 0.84 4.08 -40.85 3 5 1 72 276.378 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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) 0.84 3.83 -6.93 2 5 0 71 275.37 6 ↓
Lo Low (pH 4.5-6) 0.84 4.16 -40.89 3 5 1 72 276.378 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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) 0.84 3.84 -6.89 2 5 0 71 275.37 6 ↓
Lo Low (pH 4.5-6) 0.84 4.17 -41.19 3 5 1 72 276.378 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[5-[[(7R)-6,9-dioxaspiro[4.4]nonan-7-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2- 1-[[5-[[(7R)-6,9-dioxaspiro[4.4]…

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) 0.96 2.12 -13.79 0 7 0 78 339.417 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[5-[[(7S)-6,9-dioxaspiro[4.4]nonan-7-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2- 1-[[5-[[(7S)-6,9-dioxaspiro[4.4]…

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) 0.96 2.11 -13.85 0 7 0 78 339.417 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N,N'-dimethyl-ethane-1,2-diamine N'-[[(3R)-1,4-dioxaspiro[4.4]non…

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 2.62 -39.34 2 4 1 38 229.344 5 ↓
Hi High (pH 8-9.5) 1.40 1.17 -3.81 1 4 0 34 228.336 5 ↓
Lo Low (pH 4.5-6) 1.40 5.02 -112.39 3 4 2 40 230.352 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N,N'-dimethyl-ethane-1,2-diamine N'-[[(3S)-1,4-dioxaspiro[4.4]non…

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 2.78 -38.75 2 4 1 38 229.344 5 ↓
Hi High (pH 8-9.5) 1.40 1.33 -3.68 1 4 0 34 228.336 5 ↓
Lo Low (pH 4.5-6) 1.40 5.1 -110.1 3 4 2 40 230.352 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methylsulfanyl]pyridine-4-carboxylic 2-[[(3S)-1,4-dioxaspiro[4.4]nona…

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) 2.77 6.94 -47.08 0 5 -1 71 294.352 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methylsulfanyl]pyridine-4-carboxylic 2-[[(3R)-1,4-dioxaspiro[4.4]nona…

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) 2.77 7.05 -46.96 0 5 -1 71 294.352 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[[(7S)-6,9-dioxaspiro[4.4]nonan-7-yl]methyl]-4-piperidyl]ethanamine 2-[1-[[(7S)-6,9-dioxaspiro[4.4]n…

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) 1.65 5.65 -96.02 4 4 2 51 270.417 4 ↓
Hi High (pH 8-9.5) 1.65 3.35 -44.75 3 4 1 49 269.409 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[[(7R)-6,9-dioxaspiro[4.4]nonan-7-yl]methyl]-4-piperidyl]ethanamine 2-[1-[[(7R)-6,9-dioxaspiro[4.4]n…

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) 1.65 5.66 -95 4 4 2 51 270.417 4 ↓
Hi High (pH 8-9.5) 1.65 3.63 -44.47 3 4 1 49 269.409 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-4-piperidyl]-N-methyl-ethanamine 2-[1-[[(3R)-1,4-dioxaspiro[4.4]n…

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) 2.63 7.5 -91.85 3 4 2 40 284.444 5 ↓
Hi High (pH 8-9.5) 2.63 5.2 -40.15 2 4 1 38 283.436 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-4-piperidyl]-N-methyl-ethanamine 2-[1-[[(3S)-1,4-dioxaspiro[4.4]n…

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) 2.63 7.57 -91.24 3 4 2 40 284.444 5 ↓
Hi High (pH 8-9.5) 2.63 5.29 -40.06 2 4 1 38 283.436 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-2-piperidyl]-N-methyl-ethanamine 2-[(2S)-1-[[(3R)-1,4-dioxaspiro[…

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) 2.57 5.99 -42.31 2 4 1 38 283.436 5 ↓
Mid Mid (pH 6-8) 2.57 7.56 -106.19 3 4 2 40 284.444 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-2-piperidyl]-N-methyl-ethanamine 2-[(2R)-1-[[(3R)-1,4-dioxaspiro[…

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) 2.57 5.13 -43.36 2 4 1 38 283.436 5 ↓
Mid Mid (pH 6-8) 2.57 7.32 -105.94 3 4 2 40 284.444 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4-dihydro-2H-quinolin-6-amine 1-[[(3R)-1,4-dioxaspiro[4.4]nona…

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) 2.88 6.45 -5.74 2 4 0 48 288.391 2 ↓
Mid Mid (pH 6-8) 2.88 6.9 -30.97 3 4 1 49 289.399 2 ↓

Parameters Provided:

ring.id = 9662
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 = 9662 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9662&filter.purchasability=annotated

Embed Link to Results