Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_v6b8p4mgleroil37av9pbn2dq0, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-1-methyl-2-(4-pyridyl)azepan-3-yl]methanamine [(2R,3R)-1-methyl-2-(4-pyridyl)a…

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) 0.72 1.97 -44.49 3 3 1 44 220.34 2 ↓
Mid Mid (pH 6-8) 0.72 4.18 -110.18 4 3 2 45 221.348 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-methyl-2-(4-pyridyl)azepan-3-yl]methanamine [(2R,3S)-1-methyl-2-(4-pyridyl)a…

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) 0.72 2.41 -44.03 3 3 1 44 220.34 2 ↓
Mid Mid (pH 6-8) 0.72 4.49 -107.32 4 3 2 45 221.348 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-methyl-2-(4-pyridyl)azepan-3-amine (2S,3S)-1-methyl-2-(4-pyridyl)az…

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) 0.41 1.94 -39.95 3 3 1 44 206.313 1 ↓
Hi High (pH 8-9.5) 0.41 1.77 -2.61 2 3 0 42 205.305 1 ↓
Lo Low (pH 4.5-6) 0.41 4.2 -114.44 4 3 2 45 207.321 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-methyl-2-(4-pyridyl)azepan-3-amine (2S,3R)-1-methyl-2-(4-pyridyl)az…

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) 0.41 1.39 -40.58 3 3 1 44 206.313 1 ↓
Hi High (pH 8-9.5) 0.41 1.25 -2.98 2 3 0 42 205.305 1 ↓
Lo Low (pH 4.5-6) 0.41 3.64 -110.76 4 3 2 45 207.321 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-ethyl-2-(4-pyridyl)azepan-3-amine (2S,3S)-1-ethyl-2-(4-pyridyl)aze…

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) 0.78 2.72 -40.32 3 3 1 44 220.34 2 ↓
Hi High (pH 8-9.5) 0.78 4.63 -30.93 3 3 1 43 220.34 2 ↓
Hi High (pH 8-9.5) 0.78 2.58 -2.4 2 3 0 42 219.332 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-ethyl-2-(4-pyridyl)azepan-3-amine (2S,3R)-1-ethyl-2-(4-pyridyl)aze…

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) 0.78 2.9 -39.17 3 3 1 44 220.34 2 ↓
Hi High (pH 8-9.5) 0.78 4.38 -33.97 3 3 1 43 220.34 2 ↓
Hi High (pH 8-9.5) 0.78 2.43 -2.73 2 3 0 42 219.332 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2S,3S)-1-methyl-2-(4-pyridyl)azepan-3-yl]methanamine N-methyl-1-[(2S,3S)-1-methyl-2-(…

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) 1.70 3.88 -39.45 2 3 1 33 234.367 3 ↓
Mid Mid (pH 6-8) 1.70 6.07 -105.2 3 3 2 34 235.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2S,3R)-1-methyl-2-(4-pyridyl)azepan-3-yl]methanamine N-methyl-1-[(2S,3R)-1-methyl-2-(…

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) 1.70 4.35 -39.51 2 3 1 33 234.367 3 ↓
Mid Mid (pH 6-8) 1.70 6.31 -102.35 3 3 2 34 235.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3S)-1-methyl-2-(4-pyridyl)azepan-3-yl]methyl]ethanamine N-[[(2S,3S)-1-methyl-2-(4-pyridy…

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) 1.72 4.73 -38.3 2 3 1 33 248.394 4 ↓
Mid Mid (pH 6-8) 1.72 6.93 -105.55 3 3 2 34 249.402 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3R)-1-methyl-2-(4-pyridyl)azepan-3-yl]methyl]ethanamine N-[[(2S,3R)-1-methyl-2-(4-pyridy…

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) 1.72 4.42 -39.33 2 3 1 33 248.394 4 ↓
Mid Mid (pH 6-8) 1.72 6.66 -103.04 3 3 2 34 249.402 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3S)-1-methyl-2-(4-pyridyl)azepan-3-yl]methyl]propan-1-amine N-[[(2S,3S)-1-methyl-2-(4-pyridy…

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) 2.23 5.48 -39.17 2 3 1 33 262.421 5 ↓
Mid Mid (pH 6-8) 2.23 7.68 -107.45 3 3 2 34 263.429 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3R)-1-methyl-2-(4-pyridyl)azepan-3-yl]methyl]propan-1-amine N-[[(2S,3R)-1-methyl-2-(4-pyridy…

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) 2.23 5.95 -39.16 2 3 1 33 262.421 5 ↓
Mid Mid (pH 6-8) 2.23 7.93 -104.15 3 3 2 34 263.429 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3S)-1-methyl-2-(4-pyridyl)azepan-3-yl]methyl]propan-2-amine N-[[(2S,3S)-1-methyl-2-(4-pyridy…

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) 2.37 5.25 -37 2 3 1 33 262.421 4 ↓
Mid Mid (pH 6-8) 2.37 7.44 -104.12 3 3 2 34 263.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3R)-1-methyl-2-(4-pyridyl)azepan-3-yl]methyl]propan-2-amine N-[[(2S,3R)-1-methyl-2-(4-pyridy…

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) 2.37 4.95 -38.15 2 3 1 33 262.421 4 ↓
Mid Mid (pH 6-8) 2.37 7.17 -102.03 3 3 2 34 263.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-1-ethyl-2-(4-pyridyl)azepan-3-yl]methanamine [(2R,3R)-1-ethyl-2-(4-pyridyl)az…

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) 1.09 2.73 -45.14 3 3 1 44 234.367 3 ↓
Mid Mid (pH 6-8) 1.09 4.85 -108.98 4 3 2 45 235.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-ethyl-2-(4-pyridyl)azepan-3-yl]methanamine [(2R,3S)-1-ethyl-2-(4-pyridyl)az…

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) 1.09 2.35 -45.89 3 3 1 44 234.367 3 ↓
Mid Mid (pH 6-8) 1.09 4.49 -107.3 4 3 2 45 235.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3R)-1-ethyl-2-(4-pyridyl)azepan-3-yl]-N-methyl-methanamine 1-[(2R,3R)-1-ethyl-2-(4-pyridyl)…

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) 2.08 4.61 -39.9 2 3 1 33 248.394 4 ↓
Mid Mid (pH 6-8) 2.08 6.74 -103.8 3 3 2 34 249.402 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3S)-1-ethyl-2-(4-pyridyl)azepan-3-yl]-N-methyl-methanamine 1-[(2R,3S)-1-ethyl-2-(4-pyridyl)…

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) 2.08 5.06 -39.24 2 3 1 33 248.394 4 ↓
Mid Mid (pH 6-8) 2.08 6.98 -101.52 3 3 2 34 249.402 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-1-propyl-2-(4-pyridyl)azepan-3-yl]methanamine [(2R,3R)-1-propyl-2-(4-pyridyl)a…

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) 1.60 3.48 -45.28 3 3 1 44 248.394 4 ↓
Mid Mid (pH 6-8) 1.60 5.61 -110.35 4 3 2 45 249.402 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-propyl-2-(4-pyridyl)azepan-3-yl]methanamine [(2R,3S)-1-propyl-2-(4-pyridyl)a…

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) 1.60 3.1 -45.98 3 3 1 44 248.394 4 ↓
Mid Mid (pH 6-8) 1.60 5.23 -108.42 4 3 2 45 249.402 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2R,3R)-1-propyl-2-(4-pyridyl)azepan-3-yl]methanamine N-methyl-1-[(2R,3R)-1-propyl-2-(…

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) 2.58 5.38 -40.12 2 3 1 33 262.421 5 ↓
Mid Mid (pH 6-8) 2.58 7.49 -105.18 3 3 2 34 263.429 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2R,3S)-1-propyl-2-(4-pyridyl)azepan-3-yl]methanamine N-methyl-1-[(2R,3S)-1-propyl-2-(…

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) 2.58 5.82 -39.28 2 3 1 33 262.421 5 ↓
Mid Mid (pH 6-8) 2.58 7.71 -102.94 3 3 2 34 263.429 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-1-isopropyl-2-(4-pyridyl)azepan-3-yl]methanamine [(2R,3R)-1-isopropyl-2-(4-pyridy…

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) 1.39 2.97 -44.95 3 3 1 44 248.394 3 ↓
Mid Mid (pH 6-8) 1.39 4.93 -107.99 4 3 2 45 249.402 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-isopropyl-2-(4-pyridyl)azepan-3-yl]methanamine [(2R,3S)-1-isopropyl-2-(4-pyridy…

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) 1.39 2.71 -47 3 3 1 44 248.394 3 ↓
Mid Mid (pH 6-8) 1.39 4.62 -104.35 4 3 2 45 249.402 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3R)-1-isopropyl-2-(4-pyridyl)azepan-3-yl]-N-methyl-methanamine 1-[(2R,3R)-1-isopropyl-2-(4-pyri…

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) 2.37 4.85 -39.82 2 3 1 33 262.421 4 ↓
Mid Mid (pH 6-8) 2.37 6.81 -102.78 3 3 2 34 263.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3S)-1-isopropyl-2-(4-pyridyl)azepan-3-yl]-N-methyl-methanamine 1-[(2R,3S)-1-isopropyl-2-(4-pyri…

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) 2.37 5.35 -39.16 2 3 1 33 262.421 4 ↓
Mid Mid (pH 6-8) 2.37 7.15 -101.14 3 3 2 34 263.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-propyl-2-(4-pyridyl)azepan-3-amine (2S,3S)-1-propyl-2-(4-pyridyl)az…

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) 1.28 3.49 -40.53 3 3 1 44 234.367 3 ↓
Hi High (pH 8-9.5) 1.28 5.39 -31.32 3 3 1 43 234.367 3 ↓
Hi High (pH 8-9.5) 1.28 3.34 -2.33 2 3 0 42 233.359 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-propyl-2-(4-pyridyl)azepan-3-amine (2S,3R)-1-propyl-2-(4-pyridyl)az…

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) 1.28 2.8 -40.84 3 3 1 44 234.367 3 ↓
Hi High (pH 8-9.5) 1.28 4.86 -35.04 3 3 1 43 234.367 3 ↓
Hi High (pH 8-9.5) 1.28 2.68 -2.75 2 3 0 42 233.359 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-isopropyl-2-(4-pyridyl)azepan-3-amine (2S,3S)-1-isopropyl-2-(4-pyridyl…

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) 1.08 3.01 -40.39 3 3 1 44 234.367 2 ↓
Hi High (pH 8-9.5) 1.08 2.8 -2.23 2 3 0 42 233.359 2 ↓
Mid Mid (pH 6-8) 1.08 4.72 -29.91 3 3 1 43 234.367 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-isopropyl-2-(4-pyridyl)azepan-3-amine (2S,3R)-1-isopropyl-2-(4-pyridyl…

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) 1.08 3.2 -39.33 3 3 1 44 234.367 2 ↓
Hi High (pH 8-9.5) 1.08 2.98 -2.33 2 3 0 42 233.359 2 ↓
Mid Mid (pH 6-8) 1.08 4.73 -33.02 3 3 1 43 234.367 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-tert-butyl-2-(4-pyridyl)azepan-3-amine (2S,3S)-1-tert-butyl-2-(4-pyridy…

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) 1.59 4.73 -30.46 3 3 1 43 248.394 2 ↓
Hi High (pH 8-9.5) 1.59 3.12 -3.6 2 3 0 42 247.386 2 ↓
Hi High (pH 8-9.5) 1.59 3.16 -45.32 3 3 1 44 248.394 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-tert-butyl-2-(4-pyridyl)azepan-3-amine (2S,3R)-1-tert-butyl-2-(4-pyridy…

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) 1.59 4.44 -32.94 3 3 1 43 248.394 2 ↓
Hi High (pH 8-9.5) 1.59 2.33 -2.97 2 3 0 42 247.386 2 ↓
Hi High (pH 8-9.5) 1.59 3.36 -39.96 3 3 1 44 248.394 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-isobutyl-2-(4-pyridyl)azepan-3-amine (2S,3S)-1-isobutyl-2-(4-pyridyl)…

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) 1.53 4.44 -41.01 3 3 1 44 248.394 3 ↓
Hi High (pH 8-9.5) 1.53 2.95 -2.14 2 3 0 42 247.386 3 ↓
Mid Mid (pH 6-8) 1.53 6.06 -30.98 3 3 1 43 248.394 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-isobutyl-2-(4-pyridyl)azepan-3-amine (2S,3R)-1-isobutyl-2-(4-pyridyl)…

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) 1.53 4.66 -39.75 3 3 1 44 248.394 3 ↓
Hi High (pH 8-9.5) 1.53 2.99 -2.42 2 3 0 42 247.386 3 ↓
Mid Mid (pH 6-8) 1.53 5.79 -33.94 3 3 1 43 248.394 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-(2-methoxyethyl)-2-(4-pyridyl)azepan-3-amine (2S,3S)-1-(2-methoxyethyl)-2-(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) 0.39 1.81 -38.69 3 4 1 53 250.366 4 ↓
Hi High (pH 8-9.5) 0.39 1.68 -3.63 2 4 0 51 249.358 4 ↓
Lo Low (pH 4.5-6) 0.39 3.78 -31.33 3 4 1 53 250.366 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-(2-methoxyethyl)-2-(4-pyridyl)azepan-3-amine (2S,3R)-1-(2-methoxyethyl)-2-(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) 0.39 2.01 -38.69 3 4 1 53 250.366 4 ↓
Hi High (pH 8-9.5) 0.39 1.51 -3.94 2 4 0 51 249.358 4 ↓
Lo Low (pH 4.5-6) 0.39 3.51 -33.44 3 4 1 53 250.366 4 ↓

Parameters Provided:

ring.id = 71572
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 = 71572 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=71572&filter.purchasability=annotated

Embed Link to Results