Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_a6t7eg9q4jo24d96u23nh51vp2, 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: 3-methyl-1-(pyridin-4-ylmethyl)piperazine hydrochloride 3-methyl-1-(pyridin-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) 0.43 2.52 -39.36 2 3 1 33 192.286 2 ↓
Hi High (pH 8-9.5) 0.43 1.25 -3.92 1 3 0 28 191.278 2 ↓
Lo Low (pH 4.5-6) 0.43 2.98 -82.9 3 3 2 34 193.294 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-1-(pyridin-4-ylmethyl)piperazine hydrochloride 3-methyl-1-(pyridin-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) 0.43 2.52 -39.37 2 3 1 33 192.286 2 ↓
Hi High (pH 8-9.5) 0.43 1.25 -3.83 1 3 0 28 191.278 2 ↓
Lo Low (pH 4.5-6) 0.43 2.98 -82.95 3 3 2 34 193.294 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R)-2,5-dimethyl-1-(4-pyridylmethyl)piperazine (2R,5R)-2,5-dimethyl-1-(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) 0.76 3.35 -40.71 2 3 1 33 206.313 2 ↓
Hi High (pH 8-9.5) 0.76 2.1 -3.52 1 3 0 28 205.305 2 ↓
Lo Low (pH 4.5-6) 0.76 3.81 -83.26 3 3 2 34 207.321 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5R)-2,5-dimethyl-1-(4-pyridylmethyl)piperazine (2S,5R)-2,5-dimethyl-1-(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) 0.76 3.08 -39.53 2 3 1 33 206.313 2 ↓
Hi High (pH 8-9.5) 0.76 1.8 -3.65 1 3 0 28 205.305 2 ↓
Lo Low (pH 4.5-6) 0.76 3.54 -82.44 3 3 2 34 207.321 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5S)-2,5-dimethyl-1-(4-pyridylmethyl)piperazine (2R,5S)-2,5-dimethyl-1-(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) 0.76 3.08 -39.5 2 3 1 33 206.313 2 ↓
Hi High (pH 8-9.5) 0.76 1.82 -3.81 1 3 0 28 205.305 2 ↓
Lo Low (pH 4.5-6) 0.76 3.54 -82.42 3 3 2 34 207.321 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S)-2,5-dimethyl-1-(4-pyridylmethyl)piperazine (2S,5S)-2,5-dimethyl-1-(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) 0.76 3.35 -40.69 2 3 1 33 206.313 2 ↓
Hi High (pH 8-9.5) 0.76 2.08 -3.46 1 3 0 28 205.305 2 ↓
Lo Low (pH 4.5-6) 0.76 3.81 -83.26 3 3 2 34 207.321 2 ↓

Analogs

36775608
36775608
36775609
36775609
36775612
36775612
36775613
36775613
37039853
37039853

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isopropyl-4-(4-pyridylmethyl)piperazine 1-isopropyl-4-(4-pyridylmethyl)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) 1.02 5.16 -36.24 1 3 1 21 220.34 3 ↓
Hi High (pH 8-9.5) 1.02 2.88 -3.63 0 3 0 19 219.332 3 ↓
Mid Mid (pH 6-8) 1.02 5.23 -39.54 1 3 1 21 220.34 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-amino-1-[4-(4-pyridylmethyl)piperazin-1-yl]butan-2-ol (2R)-4-amino-1-[4-(4-pyridylmeth…

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 0.45 -94.79 5 5 2 68 266.389 6 ↓
Mid Mid (pH 6-8) -1.59 0.49 -103.01 5 5 2 68 266.389 6 ↓
Mid Mid (pH 6-8) -1.59 -1.82 -46.64 4 5 1 67 265.381 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-amino-1-[4-(4-pyridylmethyl)piperazin-1-yl]butan-2-ol (2S)-4-amino-1-[4-(4-pyridylmeth…

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 0.38 -95.11 5 5 2 68 266.389 6 ↓
Mid Mid (pH 6-8) -1.59 0.44 -103.13 5 5 2 68 266.389 6 ↓
Mid Mid (pH 6-8) -1.59 -1.87 -46.73 4 5 1 67 265.381 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-chloro-2-methyl-1-[4-(4-pyridylmethyl)piperazin-1-yl]propan-1-one (2R)-3-chloro-2-methyl-1-[4-(4-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) 1.02 4.98 -8.88 0 4 0 36 281.787 4 ↓
Lo Low (pH 4.5-6) 1.02 7.2 -52.88 1 4 1 38 282.795 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-chloro-2-methyl-1-[4-(4-pyridylmethyl)piperazin-1-yl]propan-1-one (2S)-3-chloro-2-methyl-1-[4-(4-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) 1.02 4.99 -9.2 0 4 0 36 281.787 4 ↓
Lo Low (pH 4.5-6) 1.02 7.21 -53.95 1 4 1 38 282.795 4 ↓

Analogs

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) 1.03 4.45 -13.62 1 7 0 75 362.474 8 ↓
Lo Low (pH 4.5-6) 1.03 6.67 -55.94 2 7 1 76 363.482 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(ethylamino)-1-[4-(4-pyridylmethyl)piperazin-1-yl]propan-1-one 3-(ethylamino)-1-[4-(4-pyridylme…

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) -0.25 3.99 -47.91 2 5 1 53 277.392 6 ↓
Lo Low (pH 4.5-6) -0.25 6.21 -107.69 3 5 2 54 278.4 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(ethylamino)-2-methyl-1-[4-(4-pyridylmethyl)piperazin-1-yl]propan-1-one 2-(ethylamino)-2-methyl-1-[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) 0.64 3.99 -44.25 2 5 1 53 291.419 5 ↓
Hi High (pH 8-9.5) 0.64 3.87 -7.43 1 5 0 48 290.411 5 ↓
Lo Low (pH 4.5-6) 0.64 6.03 -99.38 3 5 2 54 292.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-2-(methylamino)-1-[4-(4-pyridylmethyl)piperazin-1-yl]propan-1-one 2-methyl-2-(methylamino)-1-[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) 0.26 3.15 -46.44 2 5 1 53 277.392 4 ↓
Hi High (pH 8-9.5) 0.26 3.08 -8.73 1 5 0 48 276.384 4 ↓
Lo Low (pH 4.5-6) 0.26 5.19 -99.59 3 5 2 54 278.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-bromo-1-[4-(4-pyridylmethyl)piperazin-1-yl]butan-1-one (2S)-2-bromo-1-[4-(4-pyridylmeth…

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) 1.27 5.15 -9.44 0 4 0 36 326.238 4 ↓
Lo Low (pH 4.5-6) 1.27 7.37 -52.1 1 4 1 38 327.246 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-bromo-1-[4-(4-pyridylmethyl)piperazin-1-yl]butan-1-one (2R)-2-bromo-1-[4-(4-pyridylmeth…

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) 1.27 5.17 -8.21 0 4 0 36 326.238 4 ↓
Lo Low (pH 4.5-6) 1.27 7.39 -49.89 1 4 1 38 327.246 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]pyridine-2-carbonitrile 4-[[(2S,6R)-2,6-dimethylpiperazi…

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) 0.62 2.59 -44.81 2 4 1 57 231.323 2 ↓
Hi High (pH 8-9.5) 0.62 1.25 -7.14 1 4 0 52 230.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]pyridine-2-carbonitrile 4-[[(2S,6S)-2,6-dimethylpiperazi…

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) 0.62 3.24 -46.54 2 4 1 57 231.323 2 ↓
Hi High (pH 8-9.5) 0.62 2.08 -6.81 1 4 0 52 230.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2R,6R)-2,6-dimethylpiperazin-1-yl]methyl]pyridine-2-carbonitrile 4-[[(2R,6R)-2,6-dimethylpiperazi…

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) 0.62 3.13 -45.32 2 4 1 57 231.323 2 ↓
Hi High (pH 8-9.5) 0.62 1.96 -6.59 1 4 0 52 230.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-(4-pyridyl)butan-2-amine (1S,2R)-1-[4-[(1R)-1-methylpropy…

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) 1.48 5.28 -96.26 4 4 2 48 292.471 6 ↓
Hi High (pH 8-9.5) 1.48 3.03 -2.76 2 4 0 45 290.455 6 ↓
Hi High (pH 8-9.5) 1.48 3.33 -44.18 3 4 1 47 291.463 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-(4-pyridyl)butan-2-amine (1S,2R)-1-[4-[(1S)-1-methylpropy…

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) 1.48 5.29 -96.02 4 4 2 48 292.471 6 ↓
Hi High (pH 8-9.5) 1.48 3.29 -44.26 3 4 1 47 291.463 6 ↓
Hi High (pH 8-9.5) 1.48 2.98 -2.74 2 4 0 45 290.455 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-(4-pyridyl)butan-2-amine (1R,2R)-1-[4-[(1R)-1-methylpropy…

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) 1.48 5.07 -105.67 4 4 2 48 292.471 6 ↓
Hi High (pH 8-9.5) 1.48 3.2 -47.41 3 4 1 47 291.463 6 ↓
Hi High (pH 8-9.5) 1.48 2.83 -2.79 2 4 0 45 290.455 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-(4-pyridyl)butan-2-amine (1R,2R)-1-[4-[(1S)-1-methylpropy…

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) 1.48 5.07 -105.94 4 4 2 48 292.471 6 ↓
Hi High (pH 8-9.5) 1.48 3.13 -47.34 3 4 1 47 291.463 6 ↓
Hi High (pH 8-9.5) 1.48 2.8 -2.78 2 4 0 45 290.455 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-2-(4-pyridyl)ethanamine (2R)-2-[4-[(1R)-1-methylpropyl]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) 0.54 3.9 -106.58 4 4 2 48 264.417 5 ↓
Hi High (pH 8-9.5) 0.54 2.01 -49.98 3 4 1 47 263.409 5 ↓
Hi High (pH 8-9.5) 0.54 1.9 -3.36 2 4 0 45 262.401 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-2-(4-pyridyl)ethanamine (2R)-2-[4-[(1S)-1-methylpropyl]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) 0.54 3.91 -106.85 4 4 2 48 264.417 5 ↓
Hi High (pH 8-9.5) 0.54 1.98 -49.92 3 4 1 47 263.409 5 ↓
Hi High (pH 8-9.5) 0.54 1.84 -3.38 2 4 0 45 262.401 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-2-(4-pyridyl)ethanamine (2S)-2-[4-[(1R)-1-methylpropyl]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) 0.54 3.96 -106.37 4 4 2 48 264.417 5 ↓
Hi High (pH 8-9.5) 0.54 1.95 -49.88 3 4 1 47 263.409 5 ↓
Hi High (pH 8-9.5) 0.54 2.01 -3.47 2 4 0 45 262.401 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-2-(4-pyridyl)ethanamine (2S)-2-[4-[(1S)-1-methylpropyl]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) 0.54 3.97 -105.99 4 4 2 48 264.417 5 ↓
Hi High (pH 8-9.5) 0.54 2 -3.5 2 4 0 45 262.401 5 ↓
Hi High (pH 8-9.5) 0.54 1.97 -49.88 3 4 1 47 263.409 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-(4-pyridyl)propan-2-amine (1S,2R)-1-[4-[(1R)-1-methylpropy…

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 5.18 -102.71 4 4 2 48 278.444 5 ↓
Hi High (pH 8-9.5) 0.94 3.35 -42.71 3 4 1 47 277.436 5 ↓
Hi High (pH 8-9.5) 0.94 2.64 -2.4 2 4 0 45 276.428 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-(4-pyridyl)propan-2-amine (1S,2R)-1-[4-[(1S)-1-methylpropy…

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 5.22 -103.58 4 4 2 48 278.444 5 ↓
Hi High (pH 8-9.5) 0.94 3.33 -42.68 3 4 1 47 277.436 5 ↓
Hi High (pH 8-9.5) 0.94 2.64 -2.38 2 4 0 45 276.428 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-(4-pyridyl)propan-2-amine (1R,2R)-1-[4-[(1R)-1-methylpropy…

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 4.26 -105.11 4 4 2 48 278.444 5 ↓
Hi High (pH 8-9.5) 0.94 3.4 -44.92 3 4 1 47 277.436 5 ↓
Hi High (pH 8-9.5) 0.94 3.06 -2.21 2 4 0 45 276.428 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-(4-pyridyl)propan-2-amine (1R,2R)-1-[4-[(1S)-1-methylpropy…

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 5.04 -99.28 4 4 2 48 278.444 5 ↓
Hi High (pH 8-9.5) 0.94 3.18 -44.92 3 4 1 47 277.436 5 ↓
Hi High (pH 8-9.5) 0.94 2.86 -2.19 2 4 0 45 276.428 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-chloro-4-pyridyl)methyl]-4-[(1R)-1-methylpropyl]piperazine 1-[(2-chloro-4-pyridyl)methyl]-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) 2.57 6.25 -36.89 1 3 1 21 268.812 4 ↓
Hi High (pH 8-9.5) 2.57 4.34 -4.18 0 3 0 19 267.804 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-chloro-4-pyridyl)methyl]-4-[(1S)-1-methylpropyl]piperazine 1-[(2-chloro-4-pyridyl)methyl]-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) 2.57 6.27 -35.87 1 3 1 21 268.812 4 ↓
Hi High (pH 8-9.5) 2.57 4.38 -4.13 0 3 0 19 267.804 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]pyridin-2-amine 4-[[4-[(1R)-1-methylpropyl]piper…

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) 1.38 4.57 -34.26 3 4 1 47 249.382 4 ↓
Hi High (pH 8-9.5) 1.38 2.67 -4.05 2 4 0 45 248.374 4 ↓
Mid Mid (pH 6-8) 1.38 5.05 -76.96 4 4 2 48 250.39 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]pyridin-2-amine 4-[[4-[(1S)-1-methylpropyl]piper…

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) 1.38 4.59 -34.42 3 4 1 47 249.382 4 ↓
Hi High (pH 8-9.5) 1.38 2.7 -4.05 2 4 0 45 248.374 4 ↓
Mid Mid (pH 6-8) 1.38 5.06 -76.89 4 4 2 48 250.39 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-4-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]pyridin-2-amine N-methyl-4-[[4-[(1R)-1-methylpro…

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 5.47 -34.48 2 4 1 33 263.409 5 ↓
Hi High (pH 8-9.5) 1.75 3.57 -4.22 1 4 0 31 262.401 5 ↓
Mid Mid (pH 6-8) 1.75 5.95 -76.12 3 4 2 34 264.417 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-4-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]pyridin-2-amine N-methyl-4-[[4-[(1S)-1-methylpro…

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 5.49 -34.75 2 4 1 33 263.409 5 ↓
Hi High (pH 8-9.5) 1.75 3.6 -4.22 1 4 0 31 262.401 5 ↓
Mid Mid (pH 6-8) 1.75 5.96 -75.96 3 4 2 34 264.417 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-4-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]pyridin-2-amine N-ethyl-4-[[4-[(1R)-1-methylprop…

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) 2.13 6.28 -34.22 2 4 1 33 277.436 6 ↓
Hi High (pH 8-9.5) 2.13 4.37 -3.87 1 4 0 31 276.428 6 ↓
Mid Mid (pH 6-8) 2.13 6.75 -76.26 3 4 2 34 278.444 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-4-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]pyridin-2-amine N-ethyl-4-[[4-[(1S)-1-methylprop…

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) 2.13 6.29 -34.5 2 4 1 33 277.436 6 ↓
Hi High (pH 8-9.5) 2.13 4.4 -3.82 1 4 0 31 276.428 6 ↓
Mid Mid (pH 6-8) 2.13 6.76 -76.15 3 4 2 34 278.444 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]-N-propyl-pyridin-2-amine 4-[[4-[(1S)-1-methylpropyl]piper…

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 7.05 -34.35 2 4 1 33 291.463 7 ↓
Hi High (pH 8-9.5) 2.63 5.16 -3.59 1 4 0 31 290.455 7 ↓
Mid Mid (pH 6-8) 2.63 7.52 -76.69 3 4 2 34 292.471 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]-N-propyl-pyridin-2-amine 4-[[4-[(1R)-1-methylpropyl]piper…

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 7.05 -34.02 2 4 1 33 291.463 7 ↓
Hi High (pH 8-9.5) 2.63 5.13 -3.65 1 4 0 31 290.455 7 ↓
Mid Mid (pH 6-8) 2.63 7.53 -76.72 3 4 2 34 292.471 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]-2-pyridyl]hydrazine [4-[[4-[(1R)-1-methylpropyl]pipe…

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) 1.14 4.48 -35.36 4 5 1 59 264.397 5 ↓
Hi High (pH 8-9.5) 1.14 2.57 -5.01 3 5 0 57 263.389 5 ↓
Lo Low (pH 4.5-6) 1.14 4.95 -76.05 5 5 2 60 265.405 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]-2-pyridyl]hydrazine [4-[[4-[(1S)-1-methylpropyl]pipe…

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) 1.14 4.49 -35.59 4 5 1 59 264.397 5 ↓
Hi High (pH 8-9.5) 1.14 2.6 -5.04 3 5 0 57 263.389 5 ↓
Lo Low (pH 4.5-6) 1.14 4.96 -76.04 5 5 2 60 265.405 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(4-isobutylpiperazin-1-yl)-1-(4-pyridyl)butan-2-amine (1R,2S)-1-(4-isobutylpiperazin-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.39 5.56 -98.31 4 4 2 48 292.471 6 ↓
Hi High (pH 8-9.5) 1.39 3.29 -2.75 2 4 0 45 290.455 6 ↓
Hi High (pH 8-9.5) 1.39 3.61 -44.36 3 4 1 47 291.463 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(4-isobutylpiperazin-1-yl)-1-(4-pyridyl)butan-2-amine (1R,2R)-1-(4-isobutylpiperazin-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.39 6.31 -101.55 4 4 2 48 292.471 6 ↓
Hi High (pH 8-9.5) 1.39 4.34 -44.87 3 4 1 47 291.463 6 ↓
Hi High (pH 8-9.5) 1.39 3.06 -2.88 2 4 0 45 290.455 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(4-isobutylpiperazin-1-yl)-1-(4-pyridyl)butan-2-amine (1S,2S)-1-(4-isobutylpiperazin-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.39 6.26 -101.62 4 4 2 48 292.471 6 ↓
Hi High (pH 8-9.5) 1.39 4.28 -44.63 3 4 1 47 291.463 6 ↓
Hi High (pH 8-9.5) 1.39 4.01 -3.08 2 4 0 45 290.455 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(4-isobutylpiperazin-1-yl)-1-(4-pyridyl)butan-2-amine (1S,2R)-1-(4-isobutylpiperazin-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.39 6.37 -106.52 4 4 2 48 292.471 6 ↓
Hi High (pH 8-9.5) 1.39 4.39 -41.94 3 4 1 47 291.463 6 ↓
Hi High (pH 8-9.5) 1.39 4.07 -2.16 2 4 0 45 290.455 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-isobutylpiperazin-1-yl)-2-(4-pyridyl)ethanamine (2R)-2-(4-isobutylpiperazin-1-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) 0.45 4.44 -103.61 4 4 2 48 264.417 5 ↓
Hi High (pH 8-9.5) 0.45 4.59 -35.32 3 4 1 47 263.409 5 ↓
Hi High (pH 8-9.5) 0.45 2.54 -47.52 3 4 1 47 263.409 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-isobutylpiperazin-1-yl)-2-(4-pyridyl)ethanamine (2S)-2-(4-isobutylpiperazin-1-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) 0.45 4.42 -103.4 4 4 2 48 264.417 5 ↓
Hi High (pH 8-9.5) 0.45 2.43 -47.71 3 4 1 47 263.409 5 ↓
Hi High (pH 8-9.5) 0.45 2.28 -3.73 2 4 0 45 262.401 5 ↓

Parameters Provided:

ring.id = 27273
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 = 27273 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=27273&filter.purchasability=annotated

Embed Link to Results