UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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) 3.02 8.29 -44.63 2 4 1 43 297.463 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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) 3.02 8.35 -39.26 2 4 1 43 297.463 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-4-(9-azaspiro[5.5]undecan-9-yl)butanamide (2S)-2-amino-4-(9-azaspiro[5.5]u…

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) 1.16 2.43 -46.45 5 4 1 74 254.398 4 ↓
Lo Low (pH 4.5-6) 1.16 2.77 -122.58 6 4 2 75 255.406 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-4-(9-azaspiro[5.5]undecan-9-yl)butanamide (2R)-2-amino-4-(9-azaspiro[5.5]u…

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) 1.16 2.47 -41.98 5 4 1 74 254.398 4 ↓
Lo Low (pH 4.5-6) 1.16 2.77 -122.68 6 4 2 75 255.406 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-(3-azaspiro[5.5]undecan-3-yl)-2-(methylamino)butanamide (2S)-4-(3-azaspiro[5.5]undecan-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) 2.07 3.31 -47.51 4 4 1 60 268.425 5 ↓
Lo Low (pH 4.5-6) 2.07 4.55 -118.28 5 4 2 64 269.433 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-(3-azaspiro[5.5]undecan-3-yl)-2-(methylamino)butanamide (2R)-4-(3-azaspiro[5.5]undecan-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) 2.07 3.41 -42.02 4 4 1 60 268.425 5 ↓
Lo Low (pH 4.5-6) 2.07 4.54 -118.36 5 4 2 64 269.433 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-(3-azaspiro[5.5]undecan-3-yl)-2-(ethylamino)butanamide (2S)-4-(3-azaspiro[5.5]undecan-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) 2.45 4.34 -49.42 4 4 1 60 282.452 6 ↓
Lo Low (pH 4.5-6) 2.45 5.45 -118.9 5 4 2 64 283.46 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-(3-azaspiro[5.5]undecan-3-yl)-2-(ethylamino)butanamide (2R)-4-(3-azaspiro[5.5]undecan-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) 2.45 4.43 -43.95 4 4 1 60 282.452 6 ↓
Lo Low (pH 4.5-6) 2.45 5.45 -119.04 5 4 2 64 283.46 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-(3-azaspiro[5.5]undecan-3-yl)-2-(propylamino)butanamide (2S)-4-(3-azaspiro[5.5]undecan-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) 2.95 5.09 -49.63 4 4 1 60 296.479 7 ↓
Lo Low (pH 4.5-6) 2.95 6.21 -120.93 5 4 2 64 297.487 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-(3-azaspiro[5.5]undecan-3-yl)-2-(propylamino)butanamide (2R)-4-(3-azaspiro[5.5]undecan-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) 2.95 5.19 -44.13 4 4 1 60 296.479 7 ↓
Lo Low (pH 4.5-6) 2.95 6.21 -120.99 5 4 2 64 297.487 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-(3-azaspiro[5.5]undecan-3-yl)-2-(isopropylamino)butanamide (2S)-4-(3-azaspiro[5.5]undecan-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) 2.74 4.9 -48.88 4 4 1 60 296.479 6 ↓
Lo Low (pH 4.5-6) 2.74 5.96 -117.65 5 4 2 64 297.487 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-(3-azaspiro[5.5]undecan-3-yl)-2-(isopropylamino)butanamide (2R)-4-(3-azaspiro[5.5]undecan-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) 2.74 5.07 -44.11 4 4 1 60 296.479 6 ↓
Lo Low (pH 4.5-6) 2.74 5.85 -116.3 5 4 2 64 297.487 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-(9-azaspiro[5.5]undecan-9-yl)-2-(cyclopropylamino)butanamide (2S)-4-(9-azaspiro[5.5]undecan-9…

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) 2.44 5.2 -43.88 4 4 1 60 294.463 6 ↓
Lo Low (pH 4.5-6) 2.44 6.11 -118.92 5 4 2 64 295.471 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-(9-azaspiro[5.5]undecan-9-yl)-2-(cyclopropylamino)butanamide (2R)-4-(9-azaspiro[5.5]undecan-9…

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) 2.44 5.12 -50.35 4 4 1 60 294.463 6 ↓
Lo Low (pH 4.5-6) 2.44 6.12 -118.91 5 4 2 64 295.471 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-(3-azaspiro[5.5]undecan-3-yl)-2-(methylamino)butanoic (2S)-4-(3-azaspiro[5.5]undecan-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) 0.57 7.29 -56.45 2 4 0 57 268.401 5 ↓
Mid Mid (pH 6-8) 0.57 8.4 -82.47 3 4 1 61 269.409 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-(3-azaspiro[5.5]undecan-3-yl)-2-(methylamino)butanoic (2R)-4-(3-azaspiro[5.5]undecan-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) 0.57 7.34 -49.63 2 4 0 57 268.401 5 ↓
Mid Mid (pH 6-8) 0.57 8.48 -83.86 3 4 1 61 269.409 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-(3-azaspiro[5.5]undecan-3-yl)-2-(ethylamino)butanoic (2S)-4-(3-azaspiro[5.5]undecan-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) 0.94 9.31 -82.04 3 4 1 61 283.436 6 ↓
Mid Mid (pH 6-8) 0.94 8.22 -57.13 2 4 0 57 282.428 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-(3-azaspiro[5.5]undecan-3-yl)-2-(ethylamino)butanoic (2R)-4-(3-azaspiro[5.5]undecan-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) 0.94 9.27 -81.47 3 4 1 61 283.436 6 ↓
Mid Mid (pH 6-8) 0.94 8.25 -50.15 2 4 0 57 282.428 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-(3-azaspiro[5.5]undecan-3-yl)-2-(propylamino)butanoic (2S)-4-(3-azaspiro[5.5]undecan-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) 1.45 10.07 -83.01 3 4 1 61 297.463 7 ↓
Mid Mid (pH 6-8) 1.45 8.97 -57.2 2 4 0 57 296.455 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-(3-azaspiro[5.5]undecan-3-yl)-2-(propylamino)butanoic (2R)-4-(3-azaspiro[5.5]undecan-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) 1.45 10.03 -82.53 3 4 1 61 297.463 7 ↓
Mid Mid (pH 6-8) 1.45 9.02 -50.24 2 4 0 57 296.455 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-(3-azaspiro[5.5]undecan-3-yl)-2-(isopropylamino)butanoic (2S)-4-(3-azaspiro[5.5]undecan-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) 1.24 9.82 -81.26 3 4 1 61 297.463 6 ↓
Hi High (pH 8-9.5) 1.24 7.6 -33.06 2 4 0 60 296.455 6 ↓
Mid Mid (pH 6-8) 1.24 8.66 -55.61 2 4 0 57 296.455 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-(3-azaspiro[5.5]undecan-3-yl)-2-(isopropylamino)butanoic (2R)-4-(3-azaspiro[5.5]undecan-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) 1.24 9.79 -80.9 3 4 1 61 297.463 6 ↓
Hi High (pH 8-9.5) 1.24 7.58 -32.43 2 4 0 60 296.455 6 ↓
Mid Mid (pH 6-8) 1.24 8.92 -50.82 2 4 0 57 296.455 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-(9-azaspiro[5.5]undecan-9-yl)-2-(cyclopropylamino)butanoic (2S)-4-(9-azaspiro[5.5]undecan-9…

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) 0.93 9.93 -80.58 3 4 1 61 295.447 6 ↓
Hi High (pH 8-9.5) 0.93 7.77 -32.64 2 4 0 60 294.439 6 ↓
Mid Mid (pH 6-8) 0.93 9.05 -49.11 2 4 0 57 294.439 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-(9-azaspiro[5.5]undecan-9-yl)-2-(cyclopropylamino)butanoic (2R)-4-(9-azaspiro[5.5]undecan-9…

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) 0.93 10.01 -81.01 3 4 1 61 295.447 6 ↓
Hi High (pH 8-9.5) 0.93 7.7 -31.85 2 4 0 60 294.439 6 ↓
Mid Mid (pH 6-8) 0.93 9.02 -57.26 2 4 0 57 294.439 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-4-(9-azaspiro[5.5]undecan-9-yl)butanoic (2S)-2-amino-4-(9-azaspiro[5.5]u…

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 6.36 -54.59 3 4 0 71 254.374 4 ↓
Mid Mid (pH 6-8) -0.34 6.69 -86.76 4 4 1 72 255.382 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-4-(9-azaspiro[5.5]undecan-9-yl)butanoic (2R)-2-amino-4-(9-azaspiro[5.5]u…

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 6.42 -48.24 3 4 0 71 254.374 4 ↓
Mid Mid (pH 6-8) -0.34 6.71 -86.37 4 4 1 72 255.382 4 ↓

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) 1.73 6.45 -43.71 3 4 1 57 269.409 5 ↓

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) 1.73 6.48 -39.43 3 4 1 57 269.409 5 ↓

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) 2.64 7.37 -45.04 2 4 1 43 283.436 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) 2.64 7.42 -39.35 2 4 1 43 283.436 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) 3.02 8.29 -45.8 2 4 1 43 297.463 7 ↓

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) 3.02 8.35 -40.21 2 4 1 43 297.463 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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) 2.11 7.41 -39.03 3 4 1 57 283.436 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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) 2.11 7.38 -43.47 3 4 1 57 283.436 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(9-azaspiro[5.5]undecan-9-yl)propanal 3-(9-azaspiro[5.5]undecan-9-yl)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) 2.83 7.67 -42.88 1 2 1 22 210.341 3 ↓
Hi High (pH 8-9.5) 2.83 5.43 -4.81 0 2 0 20 209.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(9-azaspiro[5.5]undecan-9-yl)-1,1,1-trifluoro-propan-2-ol (2S)-3-(9-azaspiro[5.5]undecan-9…

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) 3.02 5.83 -39.84 2 2 1 25 266.327 3 ↓
Mid Mid (pH 6-8) 3.02 6.32 -24.98 1 2 0 27 265.319 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(9-azaspiro[5.5]undecan-9-yl)-1,1,1-trifluoro-propan-2-ol (2R)-3-(9-azaspiro[5.5]undecan-9…

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) 3.02 5.83 -39.89 2 2 1 25 266.327 3 ↓
Mid Mid (pH 6-8) 3.02 6.32 -24.96 1 2 0 27 265.319 3 ↓

Analogs

42457794
42457794
42869235
42869235
42869237
42869237
42869240
42869240
42869243
42869243

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(9-azaspiro[5.5]undecan-9-ylsulfonyl)pentanenitrile 5-(9-azaspiro[5.5]undecan-9-ylsu…

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) 2.34 6.74 -13.79 0 4 0 61 298.452 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(3-azaspiro[5.5]undecan-3-yl)-3-methoxy-propan-2-ol (2R)-1-(3-azaspiro[5.5]undecan-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) 2.07 4.71 -37.44 2 3 1 34 242.383 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(3-azaspiro[5.5]undecan-3-yl)-3-methoxy-propan-2-ol (2S)-1-(3-azaspiro[5.5]undecan-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) 2.07 4.69 -37.46 2 3 1 34 242.383 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-azaspiro[5.5]undecan-3-yl(thiazol-4-yl)methanone 3-azaspiro[5.5]undecan-3-yl(thia…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.94 6.69 -8.81 0 3 0 33 264.394 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(9-azaspiro[5.5]undecan-9-yl)ethyl]tetrahydropyran-4-amine N-[2-(9-azaspiro[5.5]undecan-9-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) 2.89 7.92 -123.6 3 3 2 30 282.472 4 ↓
Mid Mid (pH 6-8) 2.89 6.74 -37.17 2 3 1 26 281.464 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(9-azaspiro[5.5]undecan-9-yl)-1-cyclopropyl-ethanone 2-(9-azaspiro[5.5]undecan-9-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) 2.77 9.53 -37.46 1 2 1 22 236.379 3 ↓
Hi High (pH 8-9.5) 2.77 7.35 -4.97 0 2 0 20 235.371 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(9-azaspiro[5.5]undecan-9-yl)-1-cyclopropyl-ethanamine (1R)-2-(9-azaspiro[5.5]undecan-9…

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) 2.47 7.71 -124.71 4 2 2 32 238.419 3 ↓
Mid Mid (pH 6-8) 2.47 7.31 -31.29 3 2 1 30 237.411 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(9-azaspiro[5.5]undecan-9-yl)-1-cyclopropyl-ethanamine (1S)-2-(9-azaspiro[5.5]undecan-9…

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) 2.47 7.91 -125.13 4 2 2 32 238.419 3 ↓
Mid Mid (pH 6-8) 2.47 7.6 -35.35 3 2 1 30 237.411 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(3-azaspiro[5.5]undecan-3-yl)-1-cyclopropyl-N-methyl-ethanamine (1R)-2-(3-azaspiro[5.5]undecan-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) 3.38 9.13 -111.64 3 2 2 21 252.446 4 ↓
Mid Mid (pH 6-8) 3.38 7.98 -31.24 2 2 1 16 251.438 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(3-azaspiro[5.5]undecan-3-yl)-1-cyclopropyl-N-methyl-ethanamine (1S)-2-(3-azaspiro[5.5]undecan-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) 3.38 9.23 -118.55 3 2 2 21 252.446 4 ↓
Mid Mid (pH 6-8) 3.38 8.29 -31.19 2 2 1 16 251.438 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(3-azaspiro[5.5]undecan-3-yl)-1-cyclopropyl-N-ethyl-ethanamine (1R)-2-(3-azaspiro[5.5]undecan-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) 3.75 10.05 -117.56 3 2 2 21 266.473 5 ↓
Hi High (pH 8-9.5) 3.75 8.89 -31.61 2 2 1 16 265.465 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(3-azaspiro[5.5]undecan-3-yl)-1-cyclopropyl-N-ethyl-ethanamine (1S)-2-(3-azaspiro[5.5]undecan-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) 3.75 10.07 -117.65 3 2 2 21 266.473 5 ↓
Hi High (pH 8-9.5) 3.75 9.23 -31.46 2 2 1 16 265.465 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(3-azaspiro[5.5]undecan-3-yl)-1-cyclopropyl-ethyl]propan-1-amine N-[(1R)-2-(3-azaspiro[5.5]undeca…

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) 4.25 10.81 -119.79 3 2 2 21 280.5 6 ↓
Hi High (pH 8-9.5) 4.25 8.9 -32.57 2 2 1 20 279.492 6 ↓
Hi High (pH 8-9.5) 4.25 9.64 -32.05 2 2 1 16 279.492 6 ↓

Parameters Provided:

ring.id = 124728
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 = 124728 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=124728&filter.purchasability=annotated

Embed Link to Results