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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: (2S)-N-[(1S)-2-amino-1-methyl-2-oxo-ethyl]-1-[(1S,2S)-2-sulfanylcyclopentanecarbonyl]pyrrolidine-2-c (2S)-N-[(1S)-2-amino-1-methyl-2-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q99MA2-1-E Xaa-Pro Aminopeptidase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.36 Binding ≤ 10μM
XPP1-1-E Xaa-Pro Aminopeptidase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6300 0.35 Binding ≤ 10μM
XPP2-1-E Xaa-Pro Aminopeptidase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
XPP1_HUMAN Q9NQW7 Xaa-Pro Aminopeptidase 1, Human 10000 0.33 Binding ≤ 10μM
XPP2_HUMAN O43895 Xaa-Pro Aminopeptidase 2, Human 10000 0.33 Binding ≤ 10μM
Q99MA2_RAT Q99MA2 Xaa-Pro Aminopeptidase 2, Rat 3400 0.36 Binding ≤ 10μM

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) 0.37 2.43 -16.62 3 6 0 93 313.423 4 ↓
Hi High (pH 8-9.5) 0.37 2.96 -59.38 3 6 -1 93 312.415 4 ↓

Analogs

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Popular Name: (2S)-N-[(1S)-2-amino-1-methyl-2-oxo-ethyl]-1-[(1R,2S)-2-sulfanylcyclopentanecarbonyl]pyrrolidine-2-c (2S)-N-[(1S)-2-amino-1-methyl-2-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q99MA2-1-E Xaa-Pro Aminopeptidase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.36 Binding ≤ 10μM
XPP1-1-E Xaa-Pro Aminopeptidase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6300 0.35 Binding ≤ 10μM
XPP2-1-E Xaa-Pro Aminopeptidase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
XPP1_HUMAN Q9NQW7 Xaa-Pro Aminopeptidase 1, Human 10000 0.33 Binding ≤ 10μM
XPP2_HUMAN O43895 Xaa-Pro Aminopeptidase 2, Human 10000 0.33 Binding ≤ 10μM
Q99MA2_RAT Q99MA2 Xaa-Pro Aminopeptidase 2, Rat 3400 0.36 Binding ≤ 10μM

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) 0.37 2.57 -16.34 3 6 0 93 313.423 4 ↓
Hi High (pH 8-9.5) 0.37 3.12 -66.95 3 6 -1 93 312.415 4 ↓

Analogs

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Popular Name: (2S)-N-[(1S)-2-amino-1-methyl-2-oxo-ethyl]-1-[(1S,2R)-2-sulfanylcyclopentanecarbonyl]pyrrolidine-2-c (2S)-N-[(1S)-2-amino-1-methyl-2-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q99MA2-1-E Xaa-Pro Aminopeptidase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.36 Binding ≤ 10μM
XPP1-1-E Xaa-Pro Aminopeptidase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6300 0.35 Binding ≤ 10μM
XPP2-1-E Xaa-Pro Aminopeptidase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
XPP1_HUMAN Q9NQW7 Xaa-Pro Aminopeptidase 1, Human 10000 0.33 Binding ≤ 10μM
XPP2_HUMAN O43895 Xaa-Pro Aminopeptidase 2, Human 10000 0.33 Binding ≤ 10μM
Q99MA2_RAT Q99MA2 Xaa-Pro Aminopeptidase 2, Rat 3400 0.36 Binding ≤ 10μM

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) 0.37 2.72 -15.72 3 6 0 93 313.423 4 ↓
Hi High (pH 8-9.5) 0.37 3.26 -61.71 3 6 -1 93 312.415 4 ↓

Analogs

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Popular Name: (2S)-N-[(1S)-2-amino-1-methyl-2-oxo-ethyl]-1-[(1R,2R)-2-sulfanylcyclopentanecarbonyl]pyrrolidine-2-c (2S)-N-[(1S)-2-amino-1-methyl-2-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q99MA2-1-E Xaa-Pro Aminopeptidase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.36 Binding ≤ 10μM
XPP1-1-E Xaa-Pro Aminopeptidase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6300 0.35 Binding ≤ 10μM
XPP2-1-E Xaa-Pro Aminopeptidase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
XPP1_HUMAN Q9NQW7 Xaa-Pro Aminopeptidase 1, Human 10000 0.33 Binding ≤ 10μM
XPP2_HUMAN O43895 Xaa-Pro Aminopeptidase 2, Human 10000 0.33 Binding ≤ 10μM
Q99MA2_RAT Q99MA2 Xaa-Pro Aminopeptidase 2, Rat 3400 0.36 Binding ≤ 10μM

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) 0.37 2.29 -15.93 3 6 0 93 313.423 4 ↓
Hi High (pH 8-9.5) 0.37 2.83 -63.38 3 6 -1 93 312.415 4 ↓

Analogs

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Popular Name: (3S)-1-(cyclopentanecarbonyl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(cyclopentanecarbonyl)-3-…

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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 6.36 -51.8 0 4 -1 60 224.28 2 ↓

Analogs

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Popular Name: (3R)-1-(cyclopentanecarbonyl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(cyclopentanecarbonyl)-3-…

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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 6.41 -55.64 0 4 -1 60 224.28 2 ↓

Analogs

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Popular Name: (3S)-1-(cyclopentanecarbonyl)-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-(cyclopentanecarbonyl)-3-…

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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 7 -46.61 0 4 -1 60 238.307 3 ↓

Analogs

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Popular Name: (3R)-1-(cyclopentanecarbonyl)-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-(cyclopentanecarbonyl)-3-…

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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 6.91 -54.92 0 4 -1 60 238.307 3 ↓

Analogs

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Popular Name: (3S)-1-(1-aminocyclopentanecarbonyl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(1-aminocyclopentanecarbo…

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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 3.7 -84.25 3 5 0 88 240.303 2 ↓
Hi High (pH 8-9.5) 0.54 3.51 -51 2 5 -1 86 239.295 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(1-aminocyclopentanecarbonyl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(1-aminocyclopentanecarbo…

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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 3.68 -84.79 3 5 0 88 240.303 2 ↓
Hi High (pH 8-9.5) 0.54 3.51 -53.78 2 5 -1 86 239.295 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(1-aminocyclopentanecarbonyl)-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-(1-aminocyclopentanecarbo…

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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) 0.87 4.26 -68.52 3 5 0 88 254.33 3 ↓
Hi High (pH 8-9.5) 0.87 4.09 -44.8 2 5 -1 86 253.322 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(1-aminocyclopentanecarbonyl)-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-(1-aminocyclopentanecarbo…

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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) 0.87 4.18 -83.84 3 5 0 88 254.33 3 ↓
Hi High (pH 8-9.5) 0.87 4.01 -53.03 2 5 -1 86 253.322 3 ↓

Analogs

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Popular Name: (3S)-1-(1-aminocyclopentanecarbonyl)-3-propyl-pyrrolidine-3-carboxylic (3S)-1-(1-aminocyclopentanecarbo…

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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) 1.43 5.03 -68.62 3 5 0 88 268.357 4 ↓
Hi High (pH 8-9.5) 1.43 4.85 -45.14 2 5 -1 86 267.349 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(1-aminocyclopentanecarbonyl)-3-propyl-pyrrolidine-3-carboxylic (3R)-1-(1-aminocyclopentanecarbo…

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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) 1.43 4.93 -84.12 3 5 0 88 268.357 4 ↓
Hi High (pH 8-9.5) 1.43 4.76 -53.5 2 5 -1 86 267.349 4 ↓

Analogs

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Popular Name: (3S)-1-(cyclopentanecarbonyl)-3-propyl-pyrrolidine-3-carboxylic (3S)-1-(cyclopentanecarbonyl)-3-…

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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) 2.33 7.76 -46.96 0 4 -1 60 252.334 4 ↓

Analogs

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Popular Name: (3R)-1-(cyclopentanecarbonyl)-3-propyl-pyrrolidine-3-carboxylic (3R)-1-(cyclopentanecarbonyl)-3-…

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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) 2.33 7.66 -55.3 0 4 -1 60 252.334 4 ↓

Analogs

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Popular Name: [1-(aminomethyl)cyclopentyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone [1-(aminomethyl)cyclopentyl]-[(3…

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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) 0.10 4.01 -101.62 4 4 2 52 241.379 3 ↓
Hi High (pH 8-9.5) 0.10 1.67 -48.49 3 4 1 51 240.371 3 ↓

Analogs

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Popular Name: [1-(aminomethyl)cyclopentyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone [1-(aminomethyl)cyclopentyl]-[(3…

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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) 0.10 4.01 -102.5 4 4 2 52 241.379 3 ↓
Hi High (pH 8-9.5) 0.10 1.6 -49.07 3 4 1 51 240.371 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1-aminocyclopentyl)-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone (1-aminocyclopentyl)-[(3R)-3-(di…

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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) 0.69 3.94 -103.79 4 4 2 52 227.352 2 ↓
Hi High (pH 8-9.5) 0.69 1.35 -7.47 2 4 0 50 225.336 2 ↓
Hi High (pH 8-9.5) 0.69 3.76 -42.48 3 4 1 51 226.344 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1-aminocyclopentyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (1-aminocyclopentyl)-[(3S)-3-(di…

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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) 0.69 4 -104.57 4 4 2 52 227.352 2 ↓
Hi High (pH 8-9.5) 0.69 3.17 -42.26 3 4 1 51 226.344 2 ↓
Hi High (pH 8-9.5) 0.69 0.76 -6.74 2 4 0 50 225.336 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1-aminocyclopentyl)-[(3R)-3-(diethylamino)pyrrolidin-1-yl]methanone (1-aminocyclopentyl)-[(3R)-3-(di…

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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 4.96 -103.34 4 4 2 52 255.406 4 ↓
Hi High (pH 8-9.5) 1.45 4.77 -40.38 3 4 1 51 254.398 4 ↓
Hi High (pH 8-9.5) 1.45 2.84 -7.36 2 4 0 50 253.39 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1-aminocyclopentyl)-[(3S)-3-(diethylamino)pyrrolidin-1-yl]methanone (1-aminocyclopentyl)-[(3S)-3-(di…

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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 4.94 -102.64 4 4 2 52 255.406 4 ↓
Hi High (pH 8-9.5) 1.45 5 -37.59 3 4 1 51 254.398 4 ↓
Hi High (pH 8-9.5) 1.45 2.87 -6.9 2 4 0 50 253.39 4 ↓

Analogs

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Popular Name: 1-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-N'-hydroxy-cyclopentanecarboxamidine 1-[(3R)-3-(dimethylamino)pyrroli…

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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) 0.31 2.56 -40.59 4 6 1 83 269.369 3 ↓
Hi High (pH 8-9.5) 0.31 0.06 -5.87 3 6 0 82 268.361 3 ↓

Analogs

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Popular Name: 1-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-N'-hydroxy-cyclopentanecarboxamidine 1-[(3S)-3-(dimethylamino)pyrroli…

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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) 0.31 2.22 -40.71 4 6 1 83 269.369 3 ↓
Hi High (pH 8-9.5) 0.31 -0.19 -5.68 3 6 0 82 268.361 3 ↓

Analogs

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Popular Name: 1-[(3R)-3-(diethylamino)pyrrolidine-1-carbonyl]-N'-hydroxy-cyclopentanecarboxamidine 1-[(3R)-3-(diethylamino)pyrrolid…

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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) 1.06 3.25 -38.43 4 6 1 83 297.423 5 ↓
Hi High (pH 8-9.5) 1.06 1.1 -5.47 3 6 0 82 296.415 5 ↓

Analogs

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Popular Name: 1-[(3S)-3-(diethylamino)pyrrolidine-1-carbonyl]-N'-hydroxy-cyclopentanecarboxamidine 1-[(3S)-3-(diethylamino)pyrrolid…

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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) 1.06 3.24 -38.46 4 6 1 83 297.423 5 ↓
Hi High (pH 8-9.5) 1.06 1.09 -5.17 3 6 0 82 296.415 5 ↓

Analogs

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Popular Name: 2-[(2R)-1-(cyclopentanecarbonyl)pyrrolidin-2-yl]acetic 2-[(2R)-1-(cyclopentanecarbonyl)…

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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) 1.35 6.74 -54.79 0 4 -1 60 224.28 3 ↓

Analogs

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Popular Name: 2-[(2S)-1-(cyclopentanecarbonyl)pyrrolidin-2-yl]acetic 2-[(2S)-1-(cyclopentanecarbonyl)…

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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) 1.35 6.72 -55.01 0 4 -1 60 224.28 3 ↓

Analogs

42433550
42433550

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Popular Name: cyclopentyl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone cyclopentyl-[(2R)-2-(hydroxymeth…

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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) 1.20 2.96 -7.77 1 3 0 41 197.278 2 ↓

Analogs

42433549
42433549

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Popular Name: cyclopentyl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone cyclopentyl-[(2S)-2-(hydroxymeth…

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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) 1.20 2.93 -7.83 1 3 0 41 197.278 2 ↓

Analogs

42434881
42434881

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Popular Name: (1-aminocyclopentyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (1-aminocyclopentyl)-[(2R)-2-(hy…

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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) 0.30 0.25 -45.81 4 4 1 68 213.301 2 ↓
Hi High (pH 8-9.5) 0.30 -0.01 -6.85 3 4 0 67 212.293 2 ↓

Analogs

42434880
42434880

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Popular Name: (1-aminocyclopentyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (1-aminocyclopentyl)-[(2S)-2-(hy…

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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) 0.30 0.28 -46.86 4 4 1 68 213.301 2 ↓
Hi High (pH 8-9.5) 0.30 0.04 -7.49 3 4 0 67 212.293 2 ↓

Parameters Provided:

ring.id = 228426
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 = 228426 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=228426&filter.purchasability=annotated

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