Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_babo6o6ku2e5s4qhkcc6rpml91, 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

22041985
22041985

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-2-(2-furyl)pyrrolidin-1-yl]ethanamine 2-[(2R)-2-(2-furyl)pyrrolidin-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) 0.39 1.55 -44.71 3 3 1 44 181.259 3 ↓
Mid Mid (pH 6-8) 0.39 3.31 -30.28 3 3 1 44 181.259 3 ↓

Analogs

22041985
22041985

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-2-(2-furyl)pyrrolidin-1-yl]ethanamine 2-[(2S)-2-(2-furyl)pyrrolidin-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) 0.39 1.22 -40.3 3 3 1 44 181.259 3 ↓
Mid Mid (pH 6-8) 0.39 3.08 -31.48 3 3 1 44 181.259 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-tert-butyl 2-ethyl (2R,4R)-5-(2-furyl)pyrrolidine-2,4-dicarboxylate 4-tert-butyl 2-ethyl (2R,4R)-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) 3.61 7.93 -45.12 2 6 1 82 310.37 7 ↓
Mid Mid (pH 6-8) 3.61 6.63 -10.2 1 6 0 78 309.362 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-tert-butyl 2-ethyl (2R,4R)-5-(2-furyl)pyrrolidine-2,4-dicarboxylate 4-tert-butyl 2-ethyl (2R,4R)-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) 3.61 7.76 -37.05 2 6 1 82 310.37 7 ↓
Mid Mid (pH 6-8) 3.61 6.52 -7.81 1 6 0 78 309.362 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-1-methyl-2-(5-nitro-2-furyl)pyrrolidin-3-yl]methanamine [(2R,3R)-1-methyl-2-(5-nitro-2-f…

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 1.74 -51.92 3 6 1 90 226.256 3 ↓
Mid Mid (pH 6-8) 0.57 3.82 -43.07 3 6 1 89 226.256 3 ↓
Mid Mid (pH 6-8) 0.57 4.2 -114.81 4 6 2 91 227.264 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-methyl-2-(5-nitro-2-furyl)pyrrolidin-3-yl]methanamine [(2R,3S)-1-methyl-2-(5-nitro-2-f…

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 1.6 -55.71 3 6 1 90 226.256 3 ↓
Mid Mid (pH 6-8) 0.57 4.06 -120.55 4 6 2 91 227.264 3 ↓
Mid Mid (pH 6-8) 0.57 3.68 -43.44 3 6 1 89 226.256 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S)-1-methyl-2-(5-methyl-2-furyl)pyrrolidin-3-yl]methanamine [(2S,3S)-1-methyl-2-(5-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) 0.71 1.87 -42.96 3 3 1 44 195.286 2 ↓
Mid Mid (pH 6-8) 0.71 3.96 -32.19 3 3 1 44 195.286 2 ↓
Mid Mid (pH 6-8) 0.71 4.35 -98.66 4 3 2 45 196.294 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-methyl-2-(5-methyl-2-furyl)pyrrolidin-3-yl]methanamine [(2R,3S)-1-methyl-2-(5-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) 0.71 1.66 -46.49 3 3 1 44 195.286 2 ↓
Mid Mid (pH 6-8) 0.71 4.21 -105.11 4 3 2 45 196.294 2 ↓
Mid Mid (pH 6-8) 0.71 3.82 -33.12 3 3 1 44 195.286 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3R)-1-methyl-2-(5-methyl-2-furyl)pyrrolidin-3-yl]methanamine [(2S,3R)-1-methyl-2-(5-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) 0.71 1.72 -46.07 3 3 1 44 195.286 2 ↓
Mid Mid (pH 6-8) 0.71 4.19 -102.82 4 3 2 45 196.294 2 ↓
Mid Mid (pH 6-8) 0.71 3.81 -31.85 3 3 1 44 195.286 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-1-methyl-2-(5-methyl-2-furyl)pyrrolidin-3-yl]methanamine [(2R,3R)-1-methyl-2-(5-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) 0.71 1.94 -44.39 3 3 1 44 195.286 2 ↓
Mid Mid (pH 6-8) 0.71 4.25 -99.11 4 3 2 45 196.294 2 ↓
Mid Mid (pH 6-8) 0.71 3.87 -32.13 3 3 1 44 195.286 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-2-(2-furyl)-1-methyl-pyrrolidin-3-yl]methanamine [(2R,3R)-2-(2-furyl)-1-methyl-py…

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) 0.49 1.05 -42.89 3 3 1 44 181.259 2 ↓
Mid Mid (pH 6-8) 0.49 3.14 -31.81 3 3 1 44 181.259 2 ↓
Mid Mid (pH 6-8) 0.49 3.52 -98.64 4 3 2 45 182.267 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-2-(2-furyl)-1-methyl-pyrrolidin-3-yl]methanamine [(2R,3S)-2-(2-furyl)-1-methyl-py…

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) 0.49 0.92 -46.04 3 3 1 44 181.259 2 ↓
Mid Mid (pH 6-8) 0.49 3 -33.43 3 3 1 44 181.259 2 ↓
Mid Mid (pH 6-8) 0.49 3.38 -102.88 4 3 2 45 182.267 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-2-(5-bromo-2-furyl)-1-methyl-pyrrolidin-3-yl]methanamine [(2R,3R)-2-(5-bromo-2-furyl)-1-m…

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) 1.42 1.78 -43.89 3 3 1 44 260.155 2 ↓
Mid Mid (pH 6-8) 1.42 3.87 -34.11 3 3 1 44 260.155 2 ↓
Mid Mid (pH 6-8) 1.42 4.25 -102.05 4 3 2 45 261.163 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-2-(5-bromo-2-furyl)-1-methyl-pyrrolidin-3-yl]methanamine [(2R,3S)-2-(5-bromo-2-furyl)-1-m…

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) 1.42 2.02 -49.55 3 3 1 44 260.155 2 ↓
Mid Mid (pH 6-8) 1.42 3.93 -32.43 3 3 1 44 260.155 2 ↓
Mid Mid (pH 6-8) 1.42 4.31 -106.75 4 3 2 45 261.163 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3S)-2-(2-furyl)-1-methyl-pyrrolidin-3-yl]-N-methyl-methanamine 1-[(2S,3S)-2-(2-furyl)-1-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) 1.47 2.92 -38.18 2 3 1 33 195.286 3 ↓
Mid Mid (pH 6-8) 1.47 5.39 -94.37 3 3 2 34 196.294 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3R)-2-(2-furyl)-1-methyl-pyrrolidin-3-yl]-N-methyl-methanamine 1-[(2S,3R)-2-(2-furyl)-1-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) 1.47 2.78 -40.82 2 3 1 33 195.286 3 ↓
Mid Mid (pH 6-8) 1.47 5.26 -98.09 3 3 2 34 196.294 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2S,3S)-1-methyl-2-(5-methyl-2-furyl)pyrrolidin-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) 1.69 3.74 -38.26 2 3 1 33 209.313 3 ↓
Mid Mid (pH 6-8) 1.69 6.22 -94.48 3 3 2 34 210.321 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2R,3S)-1-methyl-2-(5-methyl-2-furyl)pyrrolidin-3-yl]methanamine N-methyl-1-[(2R,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) 1.69 3.98 -41.86 2 3 1 33 209.313 3 ↓
Mid Mid (pH 6-8) 1.69 6.36 -96.56 3 3 2 34 210.321 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2S,3R)-1-methyl-2-(5-methyl-2-furyl)pyrrolidin-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) 1.69 3.98 -42.4 2 3 1 33 209.313 3 ↓
Mid Mid (pH 6-8) 1.69 6.27 -97.71 3 3 2 34 210.321 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2R,3R)-1-methyl-2-(5-methyl-2-furyl)pyrrolidin-3-yl]methanamine N-methyl-1-[(2R,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) 1.69 3.82 -39.59 2 3 1 33 209.313 3 ↓
Mid Mid (pH 6-8) 1.69 6.13 -94.89 3 3 2 34 210.321 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3S)-2-(5-bromo-2-furyl)-1-methyl-pyrrolidin-3-yl]-N-methyl-methanamine 1-[(2S,3S)-2-(5-bromo-2-furyl)-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) 2.40 3.65 -39.26 2 3 1 33 274.182 3 ↓
Mid Mid (pH 6-8) 2.40 6.12 -97.86 3 3 2 34 275.19 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3R)-2-(5-bromo-2-furyl)-1-methyl-pyrrolidin-3-yl]-N-methyl-methanamine 1-[(2S,3R)-2-(5-bromo-2-furyl)-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) 2.40 3.52 -42.15 2 3 1 33 274.182 3 ↓
Mid Mid (pH 6-8) 2.40 5.99 -102.26 3 3 2 34 275.19 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3S)-2-(2-furyl)-1-methyl-pyrrolidin-3-yl]methyl]ethanamine N-[[(2S,3S)-2-(2-furyl)-1-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) 1.50 3.77 -36.79 2 3 1 33 209.313 4 ↓
Mid Mid (pH 6-8) 1.50 6.25 -94.31 3 3 2 34 210.321 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3R)-2-(2-furyl)-1-methyl-pyrrolidin-3-yl]methyl]ethanamine N-[[(2S,3R)-2-(2-furyl)-1-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) 1.50 3.63 -39.87 2 3 1 33 209.313 4 ↓
Mid Mid (pH 6-8) 1.50 6.11 -98.6 3 3 2 34 210.321 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3S)-1-methyl-2-(5-methyl-2-furyl)pyrrolidin-3-yl]methyl]ethanamine N-[[(2S,3S)-1-methyl-2-(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) 1.72 4.61 -36.81 2 3 1 33 223.34 4 ↓
Mid Mid (pH 6-8) 1.72 7.07 -94.3 3 3 2 34 224.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3R)-1-methyl-2-(5-methyl-2-furyl)pyrrolidin-3-yl]methyl]ethanamine N-[[(2S,3R)-1-methyl-2-(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) 1.72 4.46 -40 2 3 1 33 223.34 4 ↓
Mid Mid (pH 6-8) 1.72 6.93 -98.87 3 3 2 34 224.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3S)-2-(5-bromo-2-furyl)-1-methyl-pyrrolidin-3-yl]methyl]ethanamine N-[[(2S,3S)-2-(5-bromo-2-furyl)-…

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) 2.43 4.51 -37.85 2 3 1 33 288.209 4 ↓
Mid Mid (pH 6-8) 2.43 6.98 -97.75 3 3 2 34 289.217 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3R)-2-(5-bromo-2-furyl)-1-methyl-pyrrolidin-3-yl]methyl]ethanamine N-[[(2S,3R)-2-(5-bromo-2-furyl)-…

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) 2.43 4.71 -44.17 2 3 1 33 288.209 4 ↓
Mid Mid (pH 6-8) 2.43 7.18 -104.65 3 3 2 34 289.217 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3S)-2-(2-furyl)-1-methyl-pyrrolidin-3-yl]methyl]propan-1-amine N-[[(2S,3S)-2-(2-furyl)-1-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) 2.00 4.53 -37.59 2 3 1 33 223.34 5 ↓
Mid Mid (pH 6-8) 2.00 7 -96.04 3 3 2 34 224.348 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3R)-2-(2-furyl)-1-methyl-pyrrolidin-3-yl]methyl]propan-1-amine N-[[(2S,3R)-2-(2-furyl)-1-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) 2.00 4.73 -42.99 2 3 1 33 223.34 5 ↓
Mid Mid (pH 6-8) 2.00 7.2 -102.01 3 3 2 34 224.348 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3S)-2-(2-furyl)-1-methyl-pyrrolidin-3-yl]methyl]propan-2-amine N-[[(2S,3S)-2-(2-furyl)-1-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) 2.14 4.3 -35.77 2 3 1 33 223.34 4 ↓
Mid Mid (pH 6-8) 2.14 6.77 -93.77 3 3 2 34 224.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3R)-2-(2-furyl)-1-methyl-pyrrolidin-3-yl]methyl]propan-2-amine N-[[(2S,3R)-2-(2-furyl)-1-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) 2.14 4.16 -38.66 2 3 1 33 223.34 4 ↓
Mid Mid (pH 6-8) 2.14 6.63 -98.25 3 3 2 34 224.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-1-ethyl-2-(2-furyl)pyrrolidin-3-yl]methanamine [(2R,3R)-1-ethyl-2-(2-furyl)pyrr…

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) 0.86 1.91 -42.81 3 3 1 44 195.286 3 ↓
Mid Mid (pH 6-8) 0.86 3.86 -30.54 3 3 1 44 195.286 3 ↓
Mid Mid (pH 6-8) 0.86 4.24 -98.7 4 3 2 45 196.294 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-ethyl-2-(2-furyl)pyrrolidin-3-yl]methanamine [(2R,3S)-1-ethyl-2-(2-furyl)pyrr…

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) 0.86 1.77 -46.03 3 3 1 44 195.286 3 ↓
Mid Mid (pH 6-8) 0.86 3.68 -31.8 3 3 1 44 195.286 3 ↓
Mid Mid (pH 6-8) 0.86 4.06 -102.51 4 3 2 45 196.294 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-1-ethyl-2-(5-methyl-2-furyl)pyrrolidin-3-yl]methanamine [(2R,3R)-1-ethyl-2-(5-methyl-2-f…

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 2.74 -42.85 3 3 1 44 209.313 3 ↓
Mid Mid (pH 6-8) 1.09 4.68 -30.54 3 3 1 44 209.313 3 ↓
Mid Mid (pH 6-8) 1.09 5.07 -98.71 4 3 2 45 210.321 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-ethyl-2-(5-methyl-2-furyl)pyrrolidin-3-yl]methanamine [(2R,3S)-1-ethyl-2-(5-methyl-2-f…

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 2.94 -47.91 3 3 1 44 209.313 3 ↓
Mid Mid (pH 6-8) 1.09 4.7 -30.68 3 3 1 44 209.313 3 ↓
Mid Mid (pH 6-8) 1.09 5.08 -102.88 4 3 2 45 210.321 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-2-(5-bromo-2-furyl)-1-ethyl-pyrrolidin-3-yl]methanamine [(2R,3R)-2-(5-bromo-2-furyl)-1-e…

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) 1.80 2.64 -43.88 3 3 1 44 274.182 3 ↓
Mid Mid (pH 6-8) 1.80 4.58 -32.8 3 3 1 44 274.182 3 ↓
Mid Mid (pH 6-8) 1.80 4.97 -102.17 4 3 2 45 275.19 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-2-(5-bromo-2-furyl)-1-ethyl-pyrrolidin-3-yl]methanamine [(2R,3S)-2-(5-bromo-2-furyl)-1-e…

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) 1.80 2.5 -47.58 3 3 1 44 274.182 3 ↓
Mid Mid (pH 6-8) 1.80 4.41 -34.04 3 3 1 44 274.182 3 ↓
Mid Mid (pH 6-8) 1.80 4.79 -106.79 4 3 2 45 275.19 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3R)-1-ethyl-2-(2-furyl)pyrrolidin-3-yl]-N-methyl-methanamine 1-[(2R,3R)-1-ethyl-2-(2-furyl)py…

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) 1.84 3.79 -38.11 2 3 1 33 209.313 4 ↓
Mid Mid (pH 6-8) 1.84 6.12 -94.49 3 3 2 34 210.321 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3S)-1-ethyl-2-(2-furyl)pyrrolidin-3-yl]-N-methyl-methanamine 1-[(2R,3S)-1-ethyl-2-(2-furyl)py…

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) 1.84 3.99 -42.29 2 3 1 33 209.313 4 ↓
Mid Mid (pH 6-8) 1.84 6.15 -97.92 3 3 2 34 210.321 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3R)-1-ethyl-2-(5-methyl-2-furyl)pyrrolidin-3-yl]-N-methyl-methanamine 1-[(2R,3R)-1-ethyl-2-(5-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) 2.07 4.61 -38.17 2 3 1 33 223.34 4 ↓
Mid Mid (pH 6-8) 2.07 6.94 -94.45 3 3 2 34 224.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3S)-1-ethyl-2-(5-methyl-2-furyl)pyrrolidin-3-yl]-N-methyl-methanamine 1-[(2R,3S)-1-ethyl-2-(5-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) 2.07 4.82 -42.62 2 3 1 33 223.34 4 ↓
Mid Mid (pH 6-8) 2.07 6.96 -98.14 3 3 2 34 224.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3R)-2-(5-bromo-2-furyl)-1-ethyl-pyrrolidin-3-yl]-N-methyl-methanamine 1-[(2R,3R)-2-(5-bromo-2-furyl)-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) 2.78 4.51 -39.14 2 3 1 33 288.209 4 ↓
Mid Mid (pH 6-8) 2.78 6.84 -97.97 3 3 2 34 289.217 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3S)-2-(5-bromo-2-furyl)-1-ethyl-pyrrolidin-3-yl]-N-methyl-methanamine 1-[(2R,3S)-2-(5-bromo-2-furyl)-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) 2.78 4.73 -44.46 2 3 1 33 288.209 4 ↓
Mid Mid (pH 6-8) 2.78 6.87 -102.35 3 3 2 34 289.217 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-2-(2-furyl)-1-propyl-pyrrolidin-3-yl]methanamine [(2R,3R)-2-(2-furyl)-1-propyl-py…

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) 1.37 2.67 -42.8 3 3 1 44 209.313 4 ↓
Mid Mid (pH 6-8) 1.37 4.6 -30.99 3 3 1 44 209.313 4 ↓
Mid Mid (pH 6-8) 1.37 4.99 -100.04 4 3 2 45 210.321 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-2-(2-furyl)-1-propyl-pyrrolidin-3-yl]methanamine [(2R,3S)-2-(2-furyl)-1-propyl-py…

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) 1.37 2.86 -47.61 3 3 1 44 209.313 4 ↓
Mid Mid (pH 6-8) 1.37 4.63 -31.17 3 3 1 44 209.313 4 ↓
Mid Mid (pH 6-8) 1.37 5.01 -103.82 4 3 2 45 210.321 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-2-(5-methyl-2-furyl)-1-propyl-pyrrolidin-3-yl]methanamine [(2R,3R)-2-(5-methyl-2-furyl)-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) 1.59 3.49 -42.84 3 3 1 44 223.34 4 ↓
Mid Mid (pH 6-8) 1.59 5.43 -31.34 3 3 1 44 223.34 4 ↓
Mid Mid (pH 6-8) 1.59 5.81 -100.05 4 3 2 45 224.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-2-(5-methyl-2-furyl)-1-propyl-pyrrolidin-3-yl]methanamine [(2R,3S)-2-(5-methyl-2-furyl)-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) 1.59 3.68 -47.91 3 3 1 44 223.34 4 ↓
Mid Mid (pH 6-8) 1.59 5.46 -29.45 3 3 1 44 223.34 4 ↓
Mid Mid (pH 6-8) 1.59 5.83 -104.03 4 3 2 45 224.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-2-(5-bromo-2-furyl)-1-propyl-pyrrolidin-3-yl]methanamine [(2R,3R)-2-(5-bromo-2-furyl)-1-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) 2.30 3.39 -43.89 3 3 1 44 288.209 4 ↓
Mid Mid (pH 6-8) 2.30 5.32 -33.2 3 3 1 44 288.209 4 ↓
Mid Mid (pH 6-8) 2.30 5.71 -103.51 4 3 2 45 289.217 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-2-(5-bromo-2-furyl)-1-propyl-pyrrolidin-3-yl]methanamine [(2R,3S)-2-(5-bromo-2-furyl)-1-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) 2.30 3.59 -49.8 3 3 1 44 288.209 4 ↓
Mid Mid (pH 6-8) 2.30 5.36 -32.88 3 3 1 44 288.209 4 ↓
Mid Mid (pH 6-8) 2.30 5.75 -108.34 4 3 2 45 289.217 4 ↓

Parameters Provided:

ring.id = 124502
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 = 124502 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=124502&filter.purchasability=annotated

Embed Link to Results