UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-tert-butyl-2-pyrrolidin-1-yl-acetamide N-benzyl-N-tert-butyl-2-pyrrolid…

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) 2.68 9.49 -33.26 1 3 1 25 275.416 5 ↓
Hi High (pH 8-9.5) 2.68 7.14 -8.48 0 3 0 24 274.408 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[2-oxo-2-[[(1S)-…

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) 1.90 8.03 -52.08 2 5 0 74 290.363 5 ↓
Hi High (pH 8-9.5) 1.90 5.64 -54.17 1 5 -1 72 289.355 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[2-oxo-2-[[(1R)-…

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) 1.90 8.03 -47.44 2 5 0 74 290.363 5 ↓
Hi High (pH 8-9.5) 1.90 5.62 -47.31 1 5 -1 72 289.355 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-(benzylamino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[2-(benzylamino)-2-oxo-et…

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 7.19 -47.46 2 5 0 74 276.336 5 ↓
Hi High (pH 8-9.5) 1.34 4.72 -47.26 1 5 -1 72 275.328 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-(benzylamino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[2-(benzylamino)-2-oxo-et…

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 7.16 -50.02 2 5 0 74 276.336 5 ↓
Hi High (pH 8-9.5) 1.34 4.75 -52.9 1 5 -1 72 275.328 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-[2-oxo-2-(p-tolylmethylamino)ethyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[2-oxo-2-(p-toly…

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) 1.79 7.86 -50.85 2 5 0 74 290.363 5 ↓
Hi High (pH 8-9.5) 1.79 5.47 -53.44 1 5 -1 72 289.355 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[2-oxo-2-(p-tolylmethylamino)ethyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[2-oxo-2-(p-toly…

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) 1.79 7.87 -46.7 2 5 0 74 290.363 5 ↓
Hi High (pH 8-9.5) 1.79 5.43 -46.99 1 5 -1 72 289.355 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[(2-fluorophenyl)methylamino]-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[2-[(2-fluorophenyl)methy…

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) 1.46 7.22 -47.41 2 5 0 74 294.326 5 ↓
Hi High (pH 8-9.5) 1.46 4.74 -48.77 1 5 -1 72 293.318 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[(2-fluorophenyl)methylamino]-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[2-[(2-fluorophenyl)methy…

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) 1.46 7.18 -50.97 2 5 0 74 294.326 5 ↓
Hi High (pH 8-9.5) 1.46 4.77 -55.28 1 5 -1 72 293.318 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[(4-fluorophenyl)methylamino]-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[2-[(4-fluorophenyl)methy…

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 7.26 -49.84 2 5 0 74 294.326 5 ↓
Hi High (pH 8-9.5) 1.50 4.79 -47.31 1 5 -1 72 293.318 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[(4-fluorophenyl)methylamino]-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[2-[(4-fluorophenyl)methy…

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 7.23 -52.36 2 5 0 74 294.326 5 ↓
Hi High (pH 8-9.5) 1.50 4.82 -52.82 1 5 -1 72 293.318 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[2-[(4-chlorophenyl)methy…

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) 2.02 7.72 -49.03 2 5 0 74 310.781 5 ↓
Hi High (pH 8-9.5) 2.02 5.24 -46.86 1 5 -1 72 309.773 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[(4-chlorophenyl)methylamino]-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[2-[(4-chlorophenyl)methy…

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) 2.02 7.68 -51.6 2 5 0 74 310.781 5 ↓
Hi High (pH 8-9.5) 2.02 5.27 -52.38 1 5 -1 72 309.773 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[(2-chlorophenyl)methylamino]-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[2-[(2-chlorophenyl)methy…

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) 1.97 7.61 -46.87 2 5 0 74 310.781 5 ↓
Hi High (pH 8-9.5) 1.97 5.14 -48.01 1 5 -1 72 309.773 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[(2-chlorophenyl)methylamino]-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[2-[(2-chlorophenyl)methy…

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) 1.97 7.58 -50.16 2 5 0 74 310.781 5 ↓
Hi High (pH 8-9.5) 1.97 5.17 -54.28 1 5 -1 72 309.773 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[benzyl(methyl)amino]-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[2-[benzyl(methyl)amino]-…

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 9.26 -47.4 1 5 0 65 290.363 5 ↓
Hi High (pH 8-9.5) 1.08 6.79 -49.4 0 5 -1 64 289.355 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[benzyl(methyl)amino]-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[2-[benzyl(methyl)amino]-…

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 9.23 -49.42 1 5 0 65 290.363 5 ↓
Hi High (pH 8-9.5) 1.08 6.83 -54.84 0 5 -1 64 289.355 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-(benzylamino)-2-oxo-ethyl]-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-[2-(benzylamino)-2-oxo-et…

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) 1.68 7.7 -48.66 2 5 0 74 290.363 6 ↓
Hi High (pH 8-9.5) 1.68 5.21 -55.03 1 5 -1 72 289.355 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-(benzylamino)-2-oxo-ethyl]-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-[2-(benzylamino)-2-oxo-et…

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) 1.68 7.65 -45.72 2 5 0 74 290.363 6 ↓
Hi High (pH 8-9.5) 1.68 5.18 -46.01 1 5 -1 72 289.355 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[(3-chlorophenyl)methylamino]-2-oxo-ethyl]-N-methyl-pyrrolidine-2-carboxamide (2S)-1-[2-[(3-chlorophenyl)methy…

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 4.99 -39.78 3 5 1 63 310.805 5 ↓
Hi High (pH 8-9.5) 1.50 2.84 -15.99 2 5 0 61 309.797 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[(3-chlorophenyl)methylamino]-2-oxo-ethyl]-N-methyl-pyrrolidine-2-carboxamide (2R)-1-[2-[(3-chlorophenyl)methy…

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 4.45 -35.19 3 5 1 63 310.805 5 ↓
Hi High (pH 8-9.5) 1.50 2.28 -10.03 2 5 0 61 309.797 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (2S)-2-[(2S,5R)-2,5-dimethylpyrr…

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) 3.11 8.49 -33.03 2 3 1 34 329.386 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (2S)-2-[(2S,5S)-2,5-dimethylpyrr…

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) 3.11 7.94 -33.92 2 3 1 34 329.386 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (2S)-2-[(2R,5R)-2,5-dimethylpyrr…

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) 3.11 8.2 -32.76 2 3 1 34 329.386 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[benzyl(isopropyl)amino]-2-oxo-ethyl]pyrrolidine-2-carboxamide (2R)-1-[2-[benzyl(isopropyl)amin…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.45 5.66 -33.17 3 5 1 68 304.414 6 ↓
Hi High (pH 8-9.5) 1.45 3.51 -10.66 2 5 0 67 303.406 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[benzyl(isopropyl)amino]-2-oxo-ethyl]pyrrolidine-2-carboxamide (2S)-1-[2-[benzyl(isopropyl)amin…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.45 6.1 -41.57 3 5 1 68 304.414 6 ↓
Hi High (pH 8-9.5) 1.45 4.28 -18.84 2 5 0 67 303.406 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxo-ethyl]pyrrolidine-2-carboxamide (2R)-1-[2-[methyl-[(4-methylsulf…

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) 1.21 5.55 -35.54 3 5 1 68 322.454 6 ↓
Hi High (pH 8-9.5) 1.21 3.41 -11.53 2 5 0 67 321.446 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxo-ethyl]pyrrolidine-2-carboxamide (2S)-1-[2-[methyl-[(4-methylsulf…

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) 1.21 5.99 -43.16 3 5 1 68 322.454 6 ↓
Hi High (pH 8-9.5) 1.21 4.16 -19.9 2 5 0 67 321.446 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide 2-[(2S)-2-(hydroxymethyl)pyrroli…

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) 1.66 4.44 -36.64 3 4 1 54 263.361 5 ↓
Hi High (pH 8-9.5) 1.66 2.39 -10.54 2 4 0 53 262.353 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide N-[(1S)-1-(3,4-dimethylphenyl)et…

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) 2.49 5.18 -36.7 3 4 1 54 291.415 5 ↓
Hi High (pH 8-9.5) 2.49 3.41 -9.6 2 4 0 53 290.407 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-isobutoxyphenyl)methyl]-N-methyl-2-pyrrolidin-1-yl-acetamide N-[(2-isobutoxyphenyl)methyl]-N-…

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 10.98 -34.56 1 4 1 34 305.442 7 ↓
Hi High (pH 8-9.5) 2.63 8.66 -7.44 0 4 0 33 304.434 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-allyl-N-[(2-methoxyphenyl)methyl]-2-pyrrolidin-1-yl-propanamide (2S)-N-allyl-N-[(2-methoxyphenyl…

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) 2.48 9.43 -31.44 1 4 1 34 303.426 7 ↓
Hi High (pH 8-9.5) 2.48 6.93 -8.02 0 4 0 33 302.418 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-allyl-N-[(2-methoxyphenyl)methyl]-2-pyrrolidin-1-yl-propanamide (2R)-N-allyl-N-[(2-methoxyphenyl…

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) 2.48 9.56 -31.44 1 4 1 34 303.426 7 ↓
Hi High (pH 8-9.5) 2.48 7.21 -8.2 0 4 0 33 302.418 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[[2-(methoxymethyl)phenyl]methyl]acetamide 2-[(2S)-2-(hydroxymethyl)pyrroli…

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) 1.01 3.46 -37.86 3 5 1 63 293.387 7 ↓
Hi High (pH 8-9.5) 1.01 1.39 -10.4 2 5 0 62 292.379 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-fluoro-4-methoxy-phenyl)methyl]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-acetamide N-[(3-fluoro-4-methoxy-phenyl)me…

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) 1.00 4.97 -40.79 2 5 1 54 311.377 6 ↓
Hi High (pH 8-9.5) 1.00 2.9 -17.36 1 5 0 53 310.369 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-fluoro-4-methoxy-phenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-acetamide N-[(3-fluoro-4-methoxy-phenyl)me…

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) 1.00 5.04 -41.17 2 5 1 54 311.377 6 ↓
Hi High (pH 8-9.5) 1.00 2.98 -17.38 1 5 0 53 310.369 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(3-acetamidophenyl)methyl]-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]propanamide (2S)-N-[(3-acetamidophenyl)methy…

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) 1.44 6.45 -36.65 3 5 1 63 318.441 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(3-acetamidophenyl)methyl]-2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propanamide (2S)-N-[(3-acetamidophenyl)methy…

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) 1.44 5.91 -37.83 3 5 1 63 318.441 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(3-acetamidophenyl)methyl]-2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propanamide (2S)-N-[(3-acetamidophenyl)methy…

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) 1.44 6.07 -36.57 3 5 1 63 318.441 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]-N-methyl-acetamide 2-[(2R)-2-(hydroxymethyl)pyrroli…

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 6.15 -34.52 2 5 1 54 293.387 6 ↓
Hi High (pH 8-9.5) 0.86 4.12 -11.45 1 5 0 53 292.379 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]-N-methyl-acetamide 2-[(2S)-2-(hydroxymethyl)pyrroli…

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 6.21 -34.86 2 5 1 54 293.387 6 ↓
Hi High (pH 8-9.5) 0.86 4.17 -11.35 1 5 0 53 292.379 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-benzyl-2-[(3R,4S)-3-(ethylcarbamoylamino)-4-methoxy-pyrrolidin-1-yl]propanamide (2S)-N-benzyl-2-[(3R,4S)-3-(ethy…

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 1.65 -11.57 3 7 0 83 348.447 7 ↓
Mid Mid (pH 6-8) 0.81 4.07 -37.48 4 7 1 84 349.455 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-benzyl-2-[(3S,4S)-3-(ethylcarbamoylamino)-4-methoxy-pyrrolidin-1-yl]propanamide (2S)-N-benzyl-2-[(3S,4S)-3-(ethy…

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 1.2 -11.78 3 7 0 83 348.447 7 ↓
Mid Mid (pH 6-8) 0.81 3.62 -39.49 4 7 1 84 349.455 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-fluorophenyl)methyl]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-acetamide N-[(4-fluorophenyl)methyl]-2-[(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) 1.01 5.25 -38.04 2 4 1 45 281.351 5 ↓
Hi High (pH 8-9.5) 1.01 3.47 -11.06 1 4 0 44 280.343 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-fluorophenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-acetamide N-[(4-fluorophenyl)methyl]-2-[(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) 1.01 5.74 -37.77 2 4 1 45 281.351 5 ↓
Hi High (pH 8-9.5) 1.01 3.67 -11.97 1 4 0 44 280.343 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-chlorophenyl)methyl]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide N-[(3-chlorophenyl)methyl]-2-[(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) 1.76 3.62 -37.18 3 4 1 54 283.779 5 ↓
Hi High (pH 8-9.5) 1.76 1.84 -9.24 2 4 0 53 282.771 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide N-[(3-chlorophenyl)methyl]-2-[(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) 1.76 4.11 -36.92 3 4 1 54 283.779 5 ↓
Hi High (pH 8-9.5) 1.76 2.04 -10.24 2 4 0 53 282.771 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-hydroxy-1-[2-[(4-methoxyphenyl)methylamino]-2-oxo-ethyl]pyrrolidine-2-carboxamide (2R,4R)-4-hydroxy-1-[2-[(4-metho…

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) 0.17 -1.08 -44.89 5 7 1 106 308.358 6 ↓
Hi High (pH 8-9.5) 0.17 -3.2 -19.51 4 7 0 105 307.35 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-hydroxy-1-[2-[(4-methoxyphenyl)methylamino]-2-oxo-ethyl]pyrrolidine-2-carboxamide (2R,4S)-4-hydroxy-1-[2-[(4-metho…

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) 0.17 -1.08 -42.61 5 7 1 106 308.358 6 ↓
Hi High (pH 8-9.5) 0.17 -3.08 -16.84 4 7 0 105 307.35 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(1S)-1-phenylethyl]acetamide 2-[(2S)-2-(hydroxymethyl)pyrroli…

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) 1.66 4.44 -36.76 3 4 1 54 263.361 5 ↓
Hi High (pH 8-9.5) 1.66 2.38 -10.51 2 4 0 53 262.353 5 ↓

Parameters Provided:

ring.id = 28772
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 = 28772 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=28772&filter.purchasability=annotated

Embed Link to Results