Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_4dlu0961srdss60ji3qovrf4t7, 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)-2-cyclopropyl-2-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanenitrile (2R)-2-cyclopropyl-2-(methylamin…

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) 0.81 3.27 -9.27 2 5 0 77 223.305 5 ↓
Lo Low (pH 4.5-6) 0.81 4.45 -47.79 3 5 1 82 224.313 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanenitrile (2S)-2-cyclopropyl-2-(methylamin…

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) 0.81 3.45 -8.35 2 5 0 77 223.305 5 ↓
Lo Low (pH 4.5-6) 0.81 4.34 -43.71 3 5 1 82 224.313 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-2-cyclopropyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanenitrile (2S)-2-amino-2-cyclopropyl-3-(1H…

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 3.2 -8.79 3 5 0 91 209.278 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanenitrile (2R)-2-amino-2-cyclopropyl-3-(1H…

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 3.14 -8.99 3 5 0 91 209.278 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanenitrile (2R)-2-cyclopropyl-2-(ethylamino…

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) 1.18 4.21 -8.09 2 5 0 77 237.332 6 ↓
Lo Low (pH 4.5-6) 1.18 5.37 -44.21 3 5 1 82 238.34 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanenitrile (2S)-2-cyclopropyl-2-(ethylamino…

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) 1.18 4.16 -8.34 2 5 0 77 237.332 6 ↓
Lo Low (pH 4.5-6) 1.18 5.15 -40.76 3 5 1 82 238.34 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (2S)-2-cyclopropyl-2-(methylamin…

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) 0.90 3.19 -8.32 2 5 0 77 237.332 5 ↓
Lo Low (pH 4.5-6) 0.90 4.5 -45.67 3 5 1 82 238.34 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (2R)-2-cyclopropyl-2-(methylamin…

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) 0.90 3.33 -9.38 2 5 0 77 237.332 5 ↓
Lo Low (pH 4.5-6) 0.90 4.33 -46.64 3 5 1 82 238.34 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-2-cyclopropyl-3-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (2S)-2-amino-2-cyclopropyl-3-[(5…

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) 0.52 3.07 -9.47 3 5 0 91 223.305 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-3-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (2R)-2-amino-2-cyclopropyl-3-[(5…

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) 0.52 3.03 -9.21 3 5 0 91 223.305 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(propylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanenitrile (2R)-2-cyclopropyl-2-(propylamin…

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) 1.69 4.96 -7.9 2 5 0 77 251.359 7 ↓
Lo Low (pH 4.5-6) 1.69 6.13 -44.85 3 5 1 82 252.367 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(propylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanenitrile (2S)-2-cyclopropyl-2-(propylamin…

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) 1.69 4.92 -8.33 2 5 0 77 251.359 7 ↓
Lo Low (pH 4.5-6) 1.69 5.91 -41.3 3 5 1 82 252.367 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanenitrile (2R)-2-cyclopropyl-2-(isopropyla…

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 4.78 -8.54 2 5 0 77 251.359 6 ↓
Lo Low (pH 4.5-6) 1.48 5.67 -43.36 3 5 1 82 252.367 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanenitrile (2S)-2-cyclopropyl-2-(isopropyla…

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 4.85 -8.27 2 5 0 77 251.359 6 ↓
Lo Low (pH 4.5-6) 1.48 5.7 -39.54 3 5 1 82 252.367 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile (2R)-2-cyclopropyl-3-[(5-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) 1.77 4.84 -8.23 2 5 0 77 265.386 7 ↓
Lo Low (pH 4.5-6) 1.77 5.98 -44.25 3 5 1 82 266.394 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile (2S)-2-cyclopropyl-3-[(5-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) 1.77 4.79 -8.61 2 5 0 77 265.386 7 ↓
Lo Low (pH 4.5-6) 1.77 5.76 -40.69 3 5 1 82 266.394 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (2R)-2-cyclopropyl-2-(ethylamino…

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 4.08 -8.44 2 5 0 77 251.359 6 ↓
Lo Low (pH 4.5-6) 1.27 5.22 -43.68 3 5 1 82 252.367 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (2S)-2-cyclopropyl-2-(ethylamino…

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 4.03 -8.65 2 5 0 77 251.359 6 ↓
Lo Low (pH 4.5-6) 1.27 5 -40.2 3 5 1 82 252.367 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (2S)-2-cyclopropyl-2-(isopropyla…

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 4.72 -8.06 2 5 0 77 265.386 6 ↓
Lo Low (pH 4.5-6) 1.57 5.46 -40.23 3 5 1 82 266.394 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (2R)-2-cyclopropyl-2-(isopropyla…

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 4.49 -7.55 2 5 0 77 265.386 6 ↓
Lo Low (pH 4.5-6) 1.57 5.41 -43.87 3 5 1 82 266.394 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) 1.76 5.5 -6.91 2 6 0 80 284.385 9 ↓
Mid Mid (pH 6-8) 1.76 6.57 -40.11 3 6 1 84 285.393 9 ↓

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) 1.76 5.66 -7.44 2 6 0 80 284.385 9 ↓
Mid Mid (pH 6-8) 1.76 6.78 -41.15 3 6 1 84 285.393 9 ↓

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) 0.88 4.07 -8.56 2 6 0 80 256.331 7 ↓
Lo Low (pH 4.5-6) 0.88 5.35 -40.17 3 6 1 84 257.339 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) 0.88 4.84 -8.43 2 6 0 80 256.331 7 ↓
Lo Low (pH 4.5-6) 0.88 5.32 -41.15 3 6 1 84 257.339 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (2S)-2-cyclopropyl-2-(isopropyla…

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 2.73 -36.7 5 6 1 101 270.382 7 ↓
Hi High (pH 8-9.5) 0.43 1.74 -11.87 4 6 0 97 269.374 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (2R)-2-cyclopropyl-2-(isopropyla…

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 3.23 -43.97 5 6 1 101 270.382 7 ↓
Hi High (pH 8-9.5) 0.43 1.82 -12.02 4 6 0 97 269.374 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) 1.93 6.45 -7.37 2 6 0 80 298.412 9 ↓
Mid Mid (pH 6-8) 1.93 7.55 -37.2 3 6 1 84 299.42 9 ↓

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) 1.93 6.38 -8.02 2 6 0 80 298.412 9 ↓
Mid Mid (pH 6-8) 1.93 7.56 -37.22 3 6 1 84 299.42 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(propylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic (2S)-2-cyclopropyl-2-(propylamin…

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) -0.83 6.53 -32.71 3 6 0 98 270.358 8 ↓
Hi High (pH 8-9.5) -0.83 6.03 -47.93 2 6 -1 94 269.35 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(propylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic (2R)-2-cyclopropyl-2-(propylamin…

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) -0.83 6.69 -32.95 3 6 0 98 270.358 8 ↓
Hi High (pH 8-9.5) -0.83 5.74 -43.08 2 6 -1 94 269.35 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(propylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (2S)-2-cyclopropyl-2-(propylamin…

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) 0.63 2.77 -45.26 5 6 1 101 270.382 8 ↓
Hi High (pH 8-9.5) 0.63 2.06 -12.72 4 6 0 97 269.374 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(propylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (2R)-2-cyclopropyl-2-(propylamin…

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) 0.63 3.27 -45.47 5 6 1 101 270.382 8 ↓
Hi High (pH 8-9.5) 0.63 2.15 -11.85 4 6 0 97 269.374 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (2S)-2-cyclopropyl-2-(ethylamino…

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) 0.13 2.15 -44.98 5 6 1 101 256.355 7 ↓
Hi High (pH 8-9.5) 0.13 1.09 -12.14 4 6 0 97 255.347 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (2R)-2-cyclopropyl-2-(ethylamino…

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) 0.13 2.5 -45.08 5 6 1 101 256.355 7 ↓
Hi High (pH 8-9.5) 0.13 1.42 -11.5 4 6 0 97 255.347 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) 2.14 6.43 -6.71 2 6 0 80 298.412 10 ↓
Mid Mid (pH 6-8) 2.14 7.87 -37.29 3 6 1 84 299.42 10 ↓

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) 2.14 6.59 -7.24 2 6 0 80 298.412 10 ↓
Mid Mid (pH 6-8) 2.14 7.87 -37.37 3 6 1 84 299.42 10 ↓

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) 1.64 5.89 -8.18 2 6 0 80 284.385 9 ↓
Mid Mid (pH 6-8) 1.64 7.12 -36.98 3 6 1 84 285.393 9 ↓

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) 1.64 6.02 -7.9 2 6 0 80 284.385 9 ↓
Mid Mid (pH 6-8) 1.64 7.12 -36.95 3 6 1 84 285.393 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic (2S)-2-cyclopropyl-2-(isopropyla…

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) -1.04 6.07 -32.03 3 6 0 98 270.358 7 ↓
Hi High (pH 8-9.5) -1.04 5.13 -43.4 2 6 -1 94 269.35 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic (2R)-2-cyclopropyl-2-(isopropyla…

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) -1.04 6.08 -32.6 3 6 0 98 270.358 7 ↓
Hi High (pH 8-9.5) -1.04 4.59 -41.66 2 6 -1 94 269.35 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) 0.89 4.63 -8.43 3 6 0 94 256.331 7 ↓
Mid Mid (pH 6-8) 0.89 4.91 -46.77 4 6 1 96 257.339 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) 0.89 4.65 -8.18 3 6 0 94 256.331 7 ↓
Mid Mid (pH 6-8) 0.89 4.88 -47.11 4 6 1 96 257.339 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) 1.26 4.74 -7.02 2 6 0 80 270.358 8 ↓
Mid Mid (pH 6-8) 1.26 5.81 -39.69 3 6 1 84 271.366 8 ↓

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) 1.26 4.9 -7.6 2 6 0 80 270.358 8 ↓
Mid Mid (pH 6-8) 1.26 6.02 -40.64 3 6 1 84 271.366 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic (2S)-2-cyclopropyl-2-(ethylamino…

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) -1.34 5.76 -32.81 3 6 0 98 256.331 7 ↓
Hi High (pH 8-9.5) -1.34 5.28 -47.76 2 6 -1 94 255.323 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic (2R)-2-cyclopropyl-2-(ethylamino…

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) -1.34 5.93 -33.63 3 6 0 98 256.331 7 ↓
Hi High (pH 8-9.5) -1.34 4.98 -42.94 2 6 -1 94 255.323 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) 1.26 5.52 -8.34 2 6 0 80 270.358 8 ↓
Mid Mid (pH 6-8) 1.26 6.25 -40.59 3 6 1 84 271.366 8 ↓

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) 1.26 5.03 -8.1 2 6 0 80 270.358 8 ↓
Mid Mid (pH 6-8) 1.26 6.28 -39.54 3 6 1 84 271.366 8 ↓

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) 1.56 5.35 -6.57 2 6 0 80 284.385 8 ↓
Mid Mid (pH 6-8) 1.56 6.31 -33.85 3 6 1 84 285.393 8 ↓

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) 1.56 5.5 -7.89 2 6 0 80 284.385 8 ↓
Mid Mid (pH 6-8) 1.56 6.56 -38.64 3 6 1 84 285.393 8 ↓

Parameters Provided:

ring.id = 252980
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 = 252980 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=252980&filter.purchasability=annotated

Embed Link to Results